StartDate: 2020-07-11 11:03:05+00:00 CpuId: 32x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: f048338a4f395105ed73d1f245e5f5cb8ae21469 CommitTime: 2020-07-10 22:50:35 +0200 CommitAuthor: Ole Schütt CommitSubject: QM/MM: Add error message for required COMMENSURATE grids Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-minimal... image not found. #################### Building Image cp2k-minimal #################### Dockerfile: /tools/docker/Dockerfile.test_minimal Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-mpich-arch-132:gittree-8708245-buildargs-68b329d Sending build context to Docker daemon 70.14kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 9b20151c95f6 Step 3/9 : WORKDIR /workspace ---> Using cache ---> ee2f198d7698 Step 4/9 : COPY ./scripts/install_basics.sh . ---> Using cache ---> ef691f684f04 Step 5/9 : RUN ./install_basics.sh ---> Using cache ---> 08e450a7ad43 Step 6/9 : COPY ./scripts/install_regtest.sh . ---> 6f8ea2a816aa Step 7/9 : RUN ./install_regtest.sh minimal sdbg ---> Running in 38597894aa79 './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_valgrind.psmp' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.psmp' './local_valgrind.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.ssmp' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Removing intermediate container 38597894aa79 ---> f2d0c806a869 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 4dba6c8a639f Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "minimal", "sdbg"] ---> Running in 123a9198ebc2 Removing intermediate container 123a9198ebc2 ---> 7c02d4d1e5c5 Successfully built 7c02d4d1e5c5 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-minimal-arch-132:gittree-0916c5d-buildargs-5408dc4 Pushing image cp2k-minimal... done. #################### Running Image cp2k-minimal #################### ========== Fetching Git Commit ========== CommitSHA: f048338a4f395105ed73d1f245e5f5cb8ae21469 CommitTime: 2020-07-10 22:50:35 +0200 CommitAuthor: Ole Schütt CommitSubject: QM/MM: Add error message for required COMMENSURATE grids ========== Running Test ========== Compiling cp2k... done. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/minimal/sdbg; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch minimal -version sdbg -cp2kdir ../../../ *************************** testing started ****************************** started on Sat Jul 11 11:11:03 UTC 2020 configuration: minimal-sdbg regtesting location summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03 regtesting location last dir: /workspace/cp2k/regtesting/minimal/sdbg/LAST-minimal-sdbg ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 1 OMP_NUM_THREADS = 1 cp2k_run_prefix = cp2k_run_postfix = cp2k_prefix = /workspace/cp2k/regtesting/minimal/sdbg/../../..//exe/minimal/cp2k.sdbg cp2k_postfix = cp2k_version = sdbg dir_triplet = minimal job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: f048338a4f395105ed73d1f245e5f5cb8ae21469 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr: f385868eec7c89f40ac9d6d9783fc34a05d2f68e Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 CommitTime: 2020-07-10 22:50:35 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: QM/MM: Add error message for required COMMENSURATE grids --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115596 115596 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ # Minimal arch file for CP2K, with minimal dependencies. # With this setup, all of CP2K can be pasted together in a single .f90 file: # https://www.dropbox.com/s/18oi02srbot3h9p/cp2k_single_file.f90.gz CC = gcc CXX = g++ AR = ar -r FC = gfortran LD = gfortran CFLAGS = -fopenmp FCFLAGS = -fopenmp -ffree-form LDFLAGS = -fopenmp LIBS = -llapack -lblas -------------------------- Build-Tools ----------------------------------- =========== FC (sdbg) =========== gfortran --version GNU Fortran (GCC) 9.3.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (sdbg) =========== gcc --version gcc (GCC) 9.3.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (sdbg) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.30 Copyright (C) 2018 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (sdbg) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (sdbg) ========= /usr/bin/env python3 --version Python 3.6.9 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc14 (Development Version) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=minimal VERSION=sdbg (make output is written to /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/make.out) make -j 32 ARCH=minimal VERSION=sdbg went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/minimal/sdbg/../../..//exe/minimal/cp2k.sdbg : linux-vdso.so.1 (0x00007ffdb45cc000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libgfortran.so.5 (0x00007fa0989b3000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fa098615000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libgomp.so.1 (0x00007fa0983df000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libgcc_s.so.1 (0x00007fa0981c7000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libquadmath.so.0 (0x00007fa097f80000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fa097d61000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fa097970000) /lib64/ld-linux-x86-64.so.2 (0x00007fa098e44000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fa09776c000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp Skipping QS/regtest-admm-gapw : missing required feature : libint Skipping QS/regtest-rs-dhft : missing required feature : libint Skipping QS/regtest-sos-mp2-lr : missing required feature : libint Skipping QS/regtest-rpa-lr : missing required feature : libint Skipping QS/regtest-mp2-lr : missing required feature : libint Skipping QS/regtest-xastdp : missing required feature : libint Skipping QS/regtest-xastdp : missing required feature : libxc Skipping QS/regtest-negf-fft : missing required feature : fftw3 Skipping QS/regtest-ri-rpa-axk : missing required feature : libint Skipping QS/regtest-ri-rpa-rse : missing required feature : libint Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping QS/regtest-embed : missing required feature : libint Skipping QS/regtest-debug-2 : missing required feature : libint Skipping QS/regtest-debug-3 : missing required feature : libint Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QS/regtest-mp2-grad : missing required feature : libint Skipping QS/regtest-tddfpt-2 : missing required feature : libint Skipping QS/regtest-mp2-stress : missing required feature : libint Skipping QS/regtest-ri-rpa : missing required feature : libint Skipping QS/regtest-kg : missing required feature : libxc Skipping QS/regtest-ec : missing required feature : libint Skipping QS/regtest-hfx : missing required feature : libint Skipping QS/regtest-hfx-2 : missing required feature : libint Skipping QS/regtest-mom-2 : missing required feature : libint Skipping QS/regtest-gw : missing required feature : libint Skipping QS/regtest-admm-qps : missing required feature : libint Skipping QS/regtest-kp-1 : missing required feature : libint Skipping QS/regtest-gpw-1 : missing required feature : libint Skipping QS/regtest-dft-vdw-corr-3 : missing required feature : libxc Skipping QS/regtest-hfx-block : missing required feature : libint Skipping QS/regtest-hfx-wfn-fitting : missing required feature : libint Skipping QS/regtest-tddfpt-stda : missing required feature : libint Skipping QS/regtest-libxc : missing required feature : libxc Skipping QS/regtest-libxc : missing required feature : libint Skipping QS/regtest-ps-implicit-1-3 : missing required feature : fftw3 Skipping QS/regtest-admm-4 : missing required feature : libint Skipping QS/regtest-gw-ic-model : missing required feature : libint Skipping QS/regtest-ri-mp2 : missing required feature : libint Skipping QS/regtest-gapw-4 : missing required feature : libint Skipping QS/regtest-hfx-periodic : missing required feature : libint Skipping QS/regtest-hybrid-4 : missing required feature : libint Skipping QS/regtest-hybrid-4 : missing required feature : libxc Skipping QMMM/QS/regtest-cdft : missing required feature : parallel Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-ps-implicit-1-1 : missing required feature : fftw3 Skipping QS/regtest-mp2-3 : missing required feature : libint Skipping QS/regtest-ps-implicit-1-2 : missing required feature : fftw3 Skipping QS/regtest-dft-vdw-corr-2 : missing required feature : libxc Skipping QS/regtest-sparsity : missing required feature : libint Skipping QS/regtest-admm-2 : missing required feature : libint Skipping QS/regtest-double-hybrid-2 : missing required feature : libint Skipping QS/regtest-admm-dm : missing required feature : libint Skipping QS/regtest-double-hybrid-3 : missing required feature : libint Skipping QS/regtest-rma : missing required feature : libint Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-hybrid-3 : missing required feature : libint Skipping QS/regtest-admm-3 : missing required feature : libint Skipping QS/regtest-cdft-3 : missing required feature : parallel Skipping QS/regtest-cdft-3 : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-gw-cubic : missing required feature : libint Skipping QS/regtest-double-hybrid-1 : missing required feature : libint Skipping QS/regtest-mp2-4 : missing required feature : libint Skipping QS/regtest-hfx-stress : missing required feature : libint Skipping QS/regtest-admm-1 : missing required feature : libint Skipping QS/regtest-ri-laplace-mp2 : missing required feature : libint Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-rma-3D : missing required feature : libint Skipping QS/regtest-rma-3D : missing required feature : mpi3 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping QS/regtest-rpa-cubic-scaling : missing required feature : libint Skipping QS/regtest-hybrid-2 : missing required feature : libint Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping QS/regtest-mp2-2 : missing required feature : libint Skipping QS/regtest-gpw-9 : missing required feature : libxc Skipping QMMM/QS/regtest-gapw : missing required feature : libint Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping QS/regtest-mp2-1 : missing required feature : libint Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping QS/regtest-hybrid-1 : missing required feature : libint Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping QS/regtest-as : missing required feature : libint Skipping QS/regtest-elpa : missing required feature : elpa Skipping QS/regtest-fftw : missing required feature : fftw3 Skipping Fist/regtest-quip : missing required feature : quip Skipping ATOM/regtest-libxc : missing required feature : libxc Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Skipping QS/regtest-ri-laplace-mp2-cubic : missing required feature : libint Skipping QS/regtest-hfx-ri : missing required feature : libint Starting unit test in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/test/UNIT/parallel_rng_types_unittest (1 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/UNIT/parallel_rng_types_unittest (1 of 185) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/test/UNIT/libcp2k_unittest (2 of 185) Starting unit test in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/test/UNIT/grid_collocate_unittest (3 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-corr_dipm (4 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/UNIT/grid_collocate_unittest (3 of 185) done in 1.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/UNIT/libcp2k_unittest libcp2k_unittest - RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/UNIT/libcp2k_unittest (2 of 185) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-negf (5 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-hirshfeld (6 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-pod (7 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-debug-1 (8 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-diag (9 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/xTB/regtest-1 (10 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/xTB/regtest-2 (11 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/xTB/regtest-3 (12 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/xTB/regtest-4 (13 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/xTB/regtest-5 (14 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-almo-strong (15 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-5 (16 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Pimd/regtest-1 (17 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Pimd/regtest-2 (18 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-kp-2 (19 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-pao-2 (20 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-tddfpt-3 (21 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-p-efield (22 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-4 (23 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp RUNTIME FAIL run-corr_dipm-UKS.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-corr_dipm (4 of 185) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-8 (24 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-2-3 (25 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sccs-3 (26 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-5 (27 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-almo-strong atomic-water.inp RUNTIME FAIL bn.inp RUNTIME FAIL BNH2-sheet.inp RUNTIME FAIL FH-chain.strong.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-almo-strong (15 of 185) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-7-1 (28 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/xTB/regtest-5 AdeThyvdW.inp RUNTIME FAIL ice.inp RUNTIME FAIL ice2.inp RUNTIME FAIL Ru_geo.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/xTB/regtest-5 (14 of 185) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-rel (29 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sccs-1 (30 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-kp-3 (31 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp RUNTIME FAIL He+-noconstraint.inp RUNTIME FAIL H-noconstraint.inp RUNTIME FAIL HeH-cdft-1.inp RUNTIME FAIL HeH-cdft-2.inp RUNTIME FAIL HeH-cdft-3.inp RUNTIME FAIL HeH-cdft-4.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-hirshfeld (6 of 185) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-slab (32 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/ATOM/regtest-pseudo (33 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/DFTB/regtest-scc (34 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-kp-3 cc1.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-kp-3 (31 of 185) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/DFTB/regtest-scc-2 (35 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-3 (36 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ot (37 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ps-implicit-2-1 (38 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-rtp-3 (39 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-opt (40 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-debug-1 h2o_dipole.inp RUNTIME FAIL h2o_polar.inp RUNTIME FAIL h2o_pdip.inp RUNTIME FAIL h2o_periodic.inp RUNTIME FAIL h2o_gga.inp RUNTIME FAIL h2o_gapw.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-debug-1 (8 of 185) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ls-rtp (41 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp RUNTIME FAIL H2O_sccs_td_cd5_geo_opt.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sccs-3 (26 of 185) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/SE/regtest-force-mixing (42 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp RUNTIME FAIL H2O_sccs_td_cd5_fg.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sccs-1 (30 of 185) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-xc (43 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-5 He2H-noconstraint.inp RUNTIME FAIL He2H-cdft-state-1a.inp RUNTIME FAIL He2H-cdft-state-1b.inp RUNTIME FAIL He2H-cdft-state-2a.inp RUNTIME FAIL He2H-cdft-state-2b.inp RUNTIME FAIL He2H-mixed-cdft-1.inp RUNTIME FAIL He2H-mixed-cdft-2.inp RUNTIME FAIL He2H-mixed-cdft-3.inp RUNTIME FAIL He2H-mixed-cdft-4.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-5 (16 of 185) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-tddfpt (44 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/DFTB/regtest-scc-2 base1.inp RUNTIME FAIL base2.inp RUNTIME FAIL base3.inp RUNTIME FAIL str1.inp RUNTIME FAIL str2.inp RUNTIME FAIL str3.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/DFTB/regtest-scc-2 (35 of 185) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ps-implicit-2-2 (45 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-negf li_chain.inp - RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-negf (5 of 185) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-1 (46 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/xTB/regtest-1 ch2o.inp RUNTIME FAIL ch2o_geo.inp RUNTIME FAIL ch2o_lsd.inp RUNTIME FAIL ch2o_smear.inp RUNTIME FAIL tmol.inp RUNTIME FAIL h2.inp RUNTIME FAIL h2_kab.inp RUNTIME FAIL h2o-md.inp RUNTIME FAIL h2o_str.inp RUNTIME FAIL h2o-atprop.inp RUNTIME FAIL h2o-atprop0.inp RUNTIME FAIL si_geo.inp RUNTIME FAIL si_kp.inp RUNTIME FAIL h2o_dimer.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/xTB/regtest-1 (10 of 185) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-6-2 (47 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp RUNTIME FAIL H2O-32-xtb-ls-2.inp RUNTIME FAIL H2O-32-xtb-ls-3.inp RUNTIME FAIL H2O-32-xtb-ls-4.inp RUNTIME FAIL H2O-32-xtb-ls-5.inp RUNTIME FAIL H2O-32-xtb-ls-6.inp RUNTIME FAIL H2O-32-xtb-ls-7.inp RUNTIME FAIL H2O-32-xtb-ls-8.inp RUNTIME FAIL H2O-xtb-tc2-1.inp RUNTIME FAIL H2O-xtb-tc2-2.inp RUNTIME FAIL H2O-32-xtb-trs4.inp RUNTIME FAIL H2O-32-xtb-trs4-dyn.inp RUNTIME FAIL h2o_vib.inp RUNTIME FAIL tmol.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/xTB/regtest-4 (13 of 185) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-12 (48 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/xTB/regtest-2 H2O-field-gopt.inp RUNTIME FAIL H2O-field-gopt-lsd.inp RUNTIME FAIL H2O-field.inp - RUNTIME FAIL H2O-field-lsd.inp RUNTIME FAIL HF-field.inp RUNTIME FAIL HF-field-gopt.inp RUNTIME FAIL HF-field-debug.inp - RUNTIME FAIL HF-dfilter-debug.inp - RUNTIME FAIL HF-dfield-gopt.inp RUNTIME FAIL HF-dfield.inp RUNTIME FAIL HF-dfield-debug.inp - RUNTIME FAIL HF-loc-field.inp RUNTIME FAIL HF-loc-field-gopt.inp RUNTIME FAIL HF-loc-field-debug.inp - RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/xTB/regtest-2 (11 of 185) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-lvlshift (49 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-kp-2 Ar_1.inp - RUNTIME FAIL Ar_2.inp RUNTIME FAIL Ar_3.inp RUNTIME FAIL Al_1_4.inp RUNTIME FAIL H_sym.inp - RUNTIME FAIL cc1.inp RUNTIME FAIL cc2.inp RUNTIME FAIL C_bs.inp RUNTIME FAIL C_band1.inp RUNTIME FAIL C_band2.inp RUNTIME FAIL C_band3.inp RUNTIME FAIL ccn1.inp RUNTIME FAIL ccn2.inp RUNTIME FAIL ccn3.inp RUNTIME FAIL ccn4.inp RUNTIME FAIL cc2_lri.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-kp-2 (19 of 185) done in 8.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp RUNTIME FAIL H2plus2_implicit_md.inp RUNTIME FAIL Hplus_dbl_cstr_md.inp RUNTIME FAIL H2O_dbl_cstr_otcg.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ps-implicit-2-1 (38 of 185) done in 6.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-diag He2-energy-diag.inp RUNTIME FAIL He2-cdft-diag-1.inp RUNTIME FAIL He2-cdft-diag-2.inp RUNTIME FAIL He2-mixed-cdft-diag-1.inp RUNTIME FAIL He2-mixed-cdft-diag-2.inp RUNTIME FAIL He2-mixed-cdft-diag-3.inp RUNTIME FAIL He2-mixed-cdft-diag-5.inp RUNTIME FAIL He2-mixed-cdft-diag-6.inp RUNTIME FAIL He2-mixed-cdft-diag-7.inp RUNTIME FAIL He2-cdft-alphabeta-diag-1.inp RUNTIME FAIL He2-cdft-alphabeta-diag-2.inp RUNTIME FAIL He2-mixed-cdft-alphabeta-diag-1.inp RUNTIME FAIL He2-cdft-alphabeta-diag-md-1.inp RUNTIME FAIL He2-cdft-alphabeta-diag-md-2.inp RUNTIME FAIL He2-cdft-alphabeta-diag-md-3.inp RUNTIME FAIL He2-cdft-alphabeta-diag-md-4.inp RUNTIME FAIL He2-cdft-alphabeta-diag-3.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-diag (9 of 185) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-plus_u (50 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/ATOM/regtest-1 (51 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-pod hellium-pbe-3A.inp RUNTIME FAIL hellium-pbe-4A.inp RUNTIME FAIL hellium-pbe-5A.inp RUNTIME FAIL ethylene-pbe-4A.inp RUNTIME FAIL furane-pbe-4A.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-pod (7 of 185) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-almo-md (52 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-pao-1 (53 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-tddfpt-3 ch2o_t1.inp RUNTIME FAIL ch2o_t2.inp RUNTIME FAIL ch2o_t3.inp RUNTIME FAIL ch2o_t4.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-tddfpt-3 (21 of 185) done in 8.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp RUNTIME FAIL H2O_mixed_periodic_planar.inp RUNTIME FAIL H2O_spatial_rho_dep_dielec.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ps-implicit-2-2 (45 of 185) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-almo-2 (54 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-slab hbn3_1h2o_ff.inp RUNTIME FAIL hbn3_1h2o_ff_pyz.inp RUNTIME FAIL hbn3_1h2o_dipcor_ff.inp RUNTIME FAIL hbn3_1h2o_dipcor_ff_pyz.inp RUNTIME FAIL hbn3_1h2o_ff_pyz_2dps.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-slab (32 of 185) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nonortho (55 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/SE/regtest (56 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/xTB/regtest-3 NdF3.inp RUNTIME FAIL h2o_rtp.inp RUNTIME FAIL h2o_emd.inp RUNTIME FAIL si8_wan.inp RUNTIME FAIL si_kp.inp RUNTIME FAIL tmol.inp RUNTIME FAIL ch2o.inp RUNTIME FAIL ch2o_print.inp RUNTIME FAIL ch2o_cube.inp RUNTIME FAIL ch2o_dens.inp RUNTIME FAIL ch2o_loc.inp RUNTIME FAIL ch2o_mos.inp RUNTIME FAIL si_print.inp RUNTIME FAIL si_band.inp RUNTIME FAIL H2O-geo-pdos.inp RUNTIME FAIL graphite-stm.inp RUNTIME FAIL si_dos.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/xTB/regtest-3 (12 of 185) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-7-2 (57 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp RUNTIME FAIL si8_noort_broy_wc_jacobi_ene2.inp RUNTIME FAIL si8_noort_broy_wc_jacobi_ene1.inp RUNTIME FAIL si8_noort_broy_wc_direct_ene.inp RUNTIME FAIL si8_lsd_broy_stm.inp RUNTIME FAIL si8_lsd_broy_wc_ene.inp RUNTIME FAIL si8_lsd_broy_wc.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-6-2 (47 of 185) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nmr-uks-1 (58 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nonortho graphite.inp RUNTIME FAIL graphite2.inp RUNTIME FAIL graphite3.inp RUNTIME FAIL graphite-stm.inp - RUNTIME FAIL graphite-lumo.inp RUNTIME FAIL graph_b111.inp RUNTIME FAIL graph_b111_gapw.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nonortho (55 of 185) done in 4.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-p-efield H2O-field-gopt.inp RUNTIME FAIL H2O-field-gopt-lsd.inp RUNTIME FAIL H2O-field.inp RUNTIME FAIL H2O-field-lsd.inp RUNTIME FAIL HF-field.inp RUNTIME FAIL HF-field-gopt.inp RUNTIME FAIL HF-field-debug.inp - RUNTIME FAIL HF-dfilter-debug.inp - RUNTIME FAIL HF-dfield-gopt.inp RUNTIME FAIL HF-dfield.inp RUNTIME FAIL HF-dfield-debug.inp - RUNTIME FAIL HF-loc-field.inp RUNTIME FAIL HF-loc-field-gopt.inp RUNTIME FAIL HF-loc-field-debug.inp - RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-p-efield (22 of 185) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gapw (59 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.03 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.03 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.03 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.03 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.03 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.04 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.04 sec) 1H2_PBE.inp RUNTIME FAIL 3H2_PBE.inp RUNTIME FAIL 1H2_PBEsol.inp RUNTIME FAIL 3H2_PBEsol.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-xc (43 of 185) done in 8.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp RUNTIME FAIL H2O_tddfpt-t-1.inp RUNTIME FAIL NO_tddfpt-s-1.inp RUNTIME FAIL NO_tddfpt-t-1.inp RUNTIME FAIL H2O_tddfpt-s-2.inp RUNTIME FAIL H2O_tddfpt-t-2.inp RUNTIME FAIL NO_tddfpt-t-2.inp RUNTIME FAIL H2O_tddfpt-s-3.inp RUNTIME FAIL H2O_tddfpt-t-3.inp RUNTIME FAIL NO_tddfpt-s-3.inp RUNTIME FAIL NO_tddfpt-t-3.inp RUNTIME FAIL H2O_tddfpt_NTO.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-tddfpt (44 of 185) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nmr-6 (60 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-5 si8_pmix.inp RUNTIME FAIL si8_kerker.inp RUNTIME FAIL si8_pulay.inp RUNTIME FAIL si8_broy.inp RUNTIME FAIL si8_pulay_md.inp RUNTIME FAIL si8_pulay_skip.inp RUNTIME FAIL si8_pulay_reduce.inp RUNTIME FAIL si8_pulay_restore.inp RUNTIME FAIL si8_pulay_inverse.inp RUNTIME FAIL si8_pulay_inv_dbcsr.inp RUNTIME FAIL si8_pulay_off.inp RUNTIME FAIL si8_pmix_nosmear_mocubes.inp RUNTIME FAIL si8_pulay_mocubes.inp RUNTIME FAIL si7c_kerker_test4.inp RUNTIME FAIL si7c_kerker_test4_nopmix.inp RUNTIME FAIL si7c_pulay_gapw.inp RUNTIME FAIL si7c_broy_gapw.inp RUNTIME FAIL si7c_broy_gapw_a04_atomic.inp RUNTIME FAIL si7c_broy_gapw_a04_restart.inp RUNTIME FAIL si7c_broy_gapw_a04_nopmix.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-5 (27 of 185) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ot-1 (61 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-almo-md almo-md-full-scf.inp RUNTIME FAIL almo-md-full-x-then-scf.inp RUNTIME FAIL almo-md-no-aspc.inp RUNTIME FAIL xalmo-scf-md.inp RUNTIME FAIL almo-md.inp RUNTIME FAIL almo-md-wannier.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-almo-md (52 of 185) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest-2-2 (62 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gapw-1 (63 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-pao-4 (64 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-rtp-3 wfn_mix_0.inp RUNTIME FAIL wfn_mix_1.inp RUNTIME FAIL wfn_mix_2.inp RUNTIME FAIL wfn_mix_loc-0.inp RUNTIME FAIL wfn_mix_loc-1.inp RUNTIME FAIL wfn_mix_loc_mark-0.inp RUNTIME FAIL wfn_mix_loc_mark-1.inp RUNTIME FAIL H2O_excit_emd.inp RUNTIME FAIL H2O-delta-01.inp RUNTIME FAIL H2O-delta-02.inp RUNTIME FAIL H2O-delta-03.inp RUNTIME FAIL H2O-delta-04.inp RUNTIME FAIL H2O_rtp_dbcsr_gemm.inp RUNTIME FAIL H2O_added_mos_emd.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-rtp-3 (39 of 185) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-kind (65 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-2-3 hcn_ts.inp RUNTIME FAIL hcn_ts_r.inp RUNTIME FAIL hcn_ts_kdimer.inp RUNTIME FAIL hcn_ts_fix_e.inp RUNTIME FAIL hcn_ts_fix_x.inp RUNTIME FAIL hcn_ts_fix_y.inp RUNTIME FAIL hcn_ts_fix_z.inp RUNTIME FAIL hcn_md.inp RUNTIME FAIL hcn_meta_coord.inp RUNTIME FAIL hcn_meta_chaincoord.inp RUNTIME FAIL hcn_meta_chaincoord_kind.inp RUNTIME FAIL H2O_meta_pop.inp RUNTIME FAIL H2O_meta_langevin.inp RUNTIME FAIL Au13ico_mtd.inp RUNTIME FAIL Au12_rmsd_AB_mtd.inp RUNTIME FAIL Au12_rmsd_A_mtd.inp RUNTIME FAIL H2O-tpss_lsd.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-2-3 (25 of 185) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-polar (66 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ls-rtp H2O-ls-emd.inp RUNTIME FAIL H2O-ls-emd-ewindow.inp RUNTIME FAIL H2O-ls-emd-ngs.inp RUNTIME FAIL H2O-ls-rtp-bch.inp RUNTIME FAIL H2O-ls-rtp.inp RUNTIME FAIL H2O-ls-rtp-scf-restart.inp RUNTIME FAIL H2O-ls-emd-scf-restart.inp RUNTIME FAIL H2O-ls-emd-mcweeny.inp RUNTIME FAIL H2O-ls-emd-mcweeny-rt-restart.inp RUNTIME FAIL emd-KG.inp RUNTIME FAIL H2plus-ls-rtp.inp RUNTIME FAIL H2plus-ls-rtp2.inp RUNTIME FAIL H2O-ls-emd-mixing.inp RUNTIME FAIL Ar_mixed_aa_planar-rtp-osc-field.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ls-rtp (41 of 185) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-5 (67 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-almo-2 almo-fullx.inp RUNTIME FAIL almo-no-deloc.inp RUNTIME FAIL s-almo-no-deloc.inp RUNTIME FAIL s-almo-no-deloc-odd-ne.inp RUNTIME FAIL FH-chain.inp RUNTIME FAIL ion-pair.inp RUNTIME FAIL LiF.inp RUNTIME FAIL zero-electron-frag.inp RUNTIME FAIL matrix-iterate.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-almo-2 (54 of 185) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nmr-1 (68 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp RUNTIME FAIL O2-UKS-NMR-2.inp RUNTIME FAIL O2-UKS-NMR-3.inp RUNTIME FAIL O2-UKS-NMR-4.inp RUNTIME FAIL O2-UKS-NMR-5.inp RUNTIME FAIL O2-UKS-NMR-6.inp RUNTIME FAIL O2-UKS-NMR-7.inp RUNTIME FAIL O2-UKS-NMR-8.inp RUNTIME FAIL O2-UKS-NMR-9.inp RUNTIME FAIL O2-UKS-NMR-10.inp RUNTIME FAIL O2-UKS-NMR-11.inp RUNTIME FAIL O2-UKS-NMR-12.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nmr-uks-1 (58 of 185) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ot-2 (69 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-rel h2o-1.inp RUNTIME FAIL h2o-2.inp RUNTIME FAIL h2o-3.inp RUNTIME FAIL h2o-4.inp RUNTIME FAIL h2o-5.inp RUNTIME FAIL Hg_rel.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-rel (29 of 185) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-almo-1 (70 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp RUNTIME FAIL c2h2-gpw-inverse.inp RUNTIME FAIL c2h2-gpw-off.inp RUNTIME FAIL c2h2-gpw-off.inp RUNTIME FAIL c2h2-gpw-reduce.inp RUNTIME FAIL c2h2-gpw-reduce.inp RUNTIME FAIL c2h2-gpw-restore.inp RUNTIME FAIL c2h2-gpw-restore.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-lvlshift (49 of 185) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-1-4 (71 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-plus_u H2O-rks-diag.inp RUNTIME FAIL H2O-rks-otcg.inp RUNTIME FAIL H2O-uks-diag.inp RUNTIME FAIL H2O-uks-otcg.inp RUNTIME FAIL H2O-rks-diag-mulliken.inp RUNTIME FAIL H2O-rks-otcg-mulliken.inp RUNTIME FAIL H2O-uks-diag-mulliken.inp RUNTIME FAIL H2O-uks-otcg-mulliken.inp RUNTIME FAIL H2O-rks-diag-lowdin.inp RUNTIME FAIL H2O-rks-otcg-lowdin.inp RUNTIME FAIL H2O-uks-diag-lowdin.inp RUNTIME FAIL H2O-uks-otcg-lowdin.inp RUNTIME FAIL H2O-rks-u_ramping.inp RUNTIME FAIL H2O-uks-u_ramping.inp RUNTIME FAIL H2O-rks-u_ramping_reset.inp RUNTIME FAIL H2O-uks-u_ramping_reset.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-plus_u (50 of 185) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest-3-4 (72 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-pao-2 H2O_ref.inp RUNTIME FAIL H2O_pao_exp.inp RUNTIME FAIL H2O_pao_fock.inp RUNTIME FAIL H2O_pao_rotinv.inp RUNTIME FAIL H2O_pao_eq_prim.inp RUNTIME FAIL H2O_pao_gth.inp RUNTIME FAIL H2O_pao_exp_cluster.inp RUNTIME FAIL H2O_pao_exp_cluster_sp.inp RUNTIME FAIL H2O_pao_exp_sp.inp RUNTIME FAIL H2O_pao_exp_cluster_MD.inp RUNTIME FAIL H2O_pao_exp_hybrid.inp RUNTIME FAIL H2O_pao_fock_hybrid.inp RUNTIME FAIL H2O_pao_rotinv_hybrid.inp RUNTIME FAIL H2O_pao_gth_hybrid.inp RUNTIME FAIL H2O_ref2.inp RUNTIME FAIL H2O_pao_rotinv_restart.inp RUNTIME FAIL H2O_pao_check_grad.inp - RUNTIME FAIL H2O_pao_mixing.inp RUNTIME FAIL H2O_pao_minimal.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-pao-2 (20 of 185) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sccs-2 (73 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-pao-1 H2_ref.inp RUNTIME FAIL H2_pao_exp.inp RUNTIME FAIL H2_pao_fock.inp RUNTIME FAIL H2_pao_rotinv.inp RUNTIME FAIL H2_pao_gth.inp RUNTIME FAIL H2_pao_MD.inp RUNTIME FAIL H2_pao_exp_checkgrad.inp - RUNTIME FAIL H2_pao_fock_checkgrad.inp - RUNTIME FAIL H2_pao_rotinv_checkgrad.inp - RUNTIME FAIL H2_pao_gth_checkgrad.inp - RUNTIME FAIL H2_pao_fock_checkforces.inp - RUNTIME FAIL H2_pao_rotinv_checkforces.inp - RUNTIME FAIL H2O_hybrid_ML.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-pao-1 (53 of 185) done in 13.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-8 bug_ai_moments.inp RUNTIME FAIL si8_broy_stm.inp RUNTIME FAIL si8_broy_wc.inp RUNTIME FAIL si8_broy_wc_crazy.inp RUNTIME FAIL si8_broy_wc_crazy_ene.inp RUNTIME FAIL si8_broy_dav_t300.inp RUNTIME FAIL si8_broy_dav_t300_r.inp RUNTIME FAIL si8_broy_dav_t5000_r.inp RUNTIME FAIL si8_broy_dav_t300_lsd.inp RUNTIME FAIL si8_broy_std_md.inp RUNTIME FAIL si8_broy_dav_md.inp RUNTIME FAIL si8_broy_davsparse_md.inp RUNTIME FAIL si8_broy_ch.inp RUNTIME FAIL mao_1.inp RUNTIME FAIL mao_2.inp RUNTIME FAIL mao_3.inp RUNTIME FAIL mao_4.inp RUNTIME FAIL mao_5.inp RUNTIME FAIL local_energy.inp RUNTIME FAIL local_stress.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-8 (24 of 185) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-dm-ls-scf-3 (74 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-hole-funct (75 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sccs-2 (73 of 185) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/MC/regtest (76 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-almo-1 almo-x.inp RUNTIME FAIL almo-guess.inp RUNTIME FAIL almo-scf.inp RUNTIME FAIL almo-d.inp RUNTIME FAIL almo-fullx.inp RUNTIME FAIL almo-fullx-then-scf.inp RUNTIME FAIL almo-then-wannier.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-almo-1 (70 of 185) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest-3-2 (77 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/DFTB/regtest-scc ch2o-1.inp RUNTIME FAIL ch2o-2.inp RUNTIME FAIL ch2o-3.inp RUNTIME FAIL H+.inp RUNTIME FAIL ch2o-4.inp RUNTIME FAIL ch2o-5.inp RUNTIME FAIL ch2o.inp RUNTIME FAIL ch2o-r.inp RUNTIME FAIL ch2o-p.inp RUNTIME FAIL co.inp RUNTIME FAIL h2o-1.inp RUNTIME FAIL h2o-2.inp RUNTIME FAIL h2o-3.inp RUNTIME FAIL h2o-4.inp RUNTIME FAIL h2o.inp RUNTIME FAIL h2o_hb_corr.inp RUNTIME FAIL ch2o-ot1.inp RUNTIME FAIL ch2o-ot2.inp RUNTIME FAIL ch2o-ot3.inp RUNTIME FAIL ch2o-ot4.inp RUNTIME FAIL ch2o-ot6.inp RUNTIME FAIL h2o-5.inp RUNTIME FAIL test-lsd.inp RUNTIME FAIL fa_atprop.inp RUNTIME FAIL fa2_atprop.inp RUNTIME FAIL h2o_atprop.inp RUNTIME FAIL h2o_md.inp RUNTIME FAIL h2o_emd.inp RUNTIME FAIL h2o_rtp.inp RUNTIME FAIL c2h2_emd_mix.inp RUNTIME FAIL h2o_hb_corr_1.inp RUNTIME FAIL h2o_hb_corr_2.inp RUNTIME FAIL h2o_disp1.inp RUNTIME FAIL h2o_disp2.inp RUNTIME FAIL h2o_disp3.inp RUNTIME FAIL h2o-6.inp RUNTIME FAIL h2o-7.inp RUNTIME FAIL h2o-atprop1.inp RUNTIME FAIL h2o-atprop2.inp RUNTIME FAIL h2o-atprop3.inp RUNTIME FAIL c_kp1.inp RUNTIME FAIL c_kp2.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/DFTB/regtest-scc (34 of 185) done in 19.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest-3-4 SiO2_lr_quad.inp RUNTIME FAIL Al2O3.inp RUNTIME FAIL gly_noangvel.inp RUNTIME FAIL Co_complex.inp RUNTIME FAIL N3_rp_md.inp RUNTIME FAIL N3_dp_md.inp RUNTIME FAIL N3_rp_dp_md.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest-3-4 (72 of 185) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-bs (78 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ot C2H4-init.inp RUNTIME FAIL C2H4.inp RUNTIME FAIL He2_ddapc_constraint.inp RUNTIME FAIL He2_ddapc_constraint-2.inp RUNTIME FAIL He2_ddapc_constraint-3.inp RUNTIME FAIL He2_none.inp RUNTIME FAIL He2_none_full_all.inp RUNTIME FAIL He2_none_full_single.inp RUNTIME FAIL He2_none_full_inverse.inp RUNTIME FAIL He2_lumos.inp - RUNTIME FAIL H2O-geo-ot-evals.inp RUNTIME FAIL H2O-geo-ot-mols.inp RUNTIME FAIL H2O-geo-ot-pdos.inp RUNTIME FAIL H2O-geo-pdos.inp RUNTIME FAIL H2O-geo-pdos_comp.inp RUNTIME FAIL H2O-geo-ot-pdos-lumo-comp.inp RUNTIME FAIL H2O-geo-pdos_comp_list.inp RUNTIME FAIL H2O-geo-ot-lumo-all.inp RUNTIME FAIL sic_ddapc_rt.inp RUNTIME FAIL He2_ddapc_constraint-4.inp RUNTIME FAIL H2-BECKE-MD.inp RUNTIME FAIL H2-diffBECKE-ET_coupling.inp RUNTIME FAIL sic_energy.inp RUNTIME FAIL C2H4-elf.inp RUNTIME FAIL He_a_xyz.inp RUNTIME FAIL He_a_xz.inp RUNTIME FAIL He_a_yz.inp RUNTIME FAIL He_a_xy.inp RUNTIME FAIL He_a_x.inp RUNTIME FAIL He_a_y.inp RUNTIME FAIL He_a_z.inp RUNTIME FAIL H2O-geo-dos-1.inp RUNTIME FAIL H2O-geo-dos-2.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ot (37 of 185) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-dft-filtermat (79 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nmr-4 (80 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nmr-1 H2O-NMR-1.inp RUNTIME FAIL H2O-NMR-1_rst.inp RUNTIME FAIL H2O-NMR-2.inp RUNTIME FAIL H2O-NMR-3.inp RUNTIME FAIL H2O-NMR-4.inp RUNTIME FAIL H2O-NMR-5.inp RUNTIME FAIL H2O-NMR-6.inp RUNTIME FAIL H2O-NMR-7.inp RUNTIME FAIL H2O-NMR-8.inp RUNTIME FAIL H2O-NMR-9.inp RUNTIME FAIL H2O-NMR-10.inp RUNTIME FAIL H2O-NMR-11.inp RUNTIME FAIL H2O-NMR-12.inp RUNTIME FAIL H2O-NMR-1-postene.inp RUNTIME FAIL H2O-NMR-1-postgeo.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nmr-1 (68 of 185) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-7 (81 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gapw-1 CO.inp RUNTIME FAIL CO_xastphh.inp RUNTIME FAIL CO_xastphh_r.inp RUNTIME FAIL CO_xastpfh.inp RUNTIME FAIL CH3SH_xastpfh_overlap.inp RUNTIME FAIL CH3SH_xastpfh_list.inp RUNTIME FAIL c8_pmix_gapw_all.inp RUNTIME FAIL c8_pmix_gapw_all_xashh.inp RUNTIME FAIL c8_broy_gapw_all.inp RUNTIME FAIL c8_broy_gapw_all_xashh.inp RUNTIME FAIL CO_xastpfh_gsot.inp RUNTIME FAIL CO_xastpflex.inp RUNTIME FAIL CO_xastpflex_c0.3l0.7.inp RUNTIME FAIL CO_xastpflex_c0.3.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gapw-1 (63 of 185) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-pol (82 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-polar h2o_LRraman.inp RUNTIME FAIL h2o_LRraman_loc.inp RUNTIME FAIL h2o_LRraman_noort.inp RUNTIME FAIL H2O_md_polar.inp RUNTIME FAIL xTB_LRraman.inp RUNTIME FAIL xTB_LRraman_loc.inp RUNTIME FAIL h2o_LRraman_LRI.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-polar (66 of 185) done in 10.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp RUNTIME FAIL H2_dist_0.9_pao.inp RUNTIME FAIL H2_dist_1.2_pao.inp RUNTIME FAIL H2_dist_0.9_GP.inp RUNTIME FAIL H2_dist_0.9_NN.inp RUNTIME FAIL H2_dist_0.9_LAZY.inp RUNTIME FAIL H2_GP_pot_checkforces.inp - RUNTIME FAIL H2_GP_overlap_checkforces.inp - RUNTIME FAIL H2_GP_r12_checkforces.inp - RUNTIME FAIL H2_LAZY_checkforces.inp - RUNTIME FAIL H2_NN_r12_checkforces.inp - RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-pao-4 (64 of 185) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-6 (83 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest-2-1 (84 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp RUNTIME FAIL ZrF2-PM6.inp RUNTIME FAIL Hg_cat.inp RUNTIME FAIL Hg_dicat.inp RUNTIME FAIL Hg_dicat2.inp RUNTIME FAIL Hg_dicat3.inp RUNTIME FAIL Fe2.inp RUNTIME FAIL FeC.inp RUNTIME FAIL FeH_1cat.inp RUNTIME FAIL FeH_7cat.inp RUNTIME FAIL FeH_8cat.inp RUNTIME FAIL FeH_9cat.inp RUNTIME FAIL Pt-cis-2xpet3Cl2-si.inp RUNTIME FAIL Pt-cis-2xpet3Cl2-si-noc.inp RUNTIME FAIL CH3Cl2.inp RUNTIME FAIL c2h5cl.inp RUNTIME FAIL sio2.inp RUNTIME FAIL stp1.inp RUNTIME FAIL stp2.inp RUNTIME FAIL stp3.inp RUNTIME FAIL stp4.inp RUNTIME FAIL stp6.inp RUNTIME FAIL scan_zn_1w_cp2k.inp RUNTIME FAIL zn_1w_debug.inp RUNTIME FAIL H2O-32.inp RUNTIME FAIL O2-UKS-MNDO-relax_multip.inp RUNTIME FAIL 2h2o_disp1.inp RUNTIME FAIL 2h2o_disp2.inp RUNTIME FAIL 2h2o_disp3.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest-2-2 (62 of 185) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest (85 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-bs cu2cl6_m1_std.inp RUNTIME FAIL cu2cl6_m3_std.inp RUNTIME FAIL cu2cl6_m1_clp6cud9.inp RUNTIME FAIL cu2cl6_m3_clp6cud9.inp RUNTIME FAIL o2.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-bs (78 of 185) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-dm-ls-scf-1 (86 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp RUNTIME FAIL CH_BeckeRoussel_R_1.0.inp RUNTIME FAIL H2O_BeckeRoussel_R_0.0.inp RUNTIME FAIL H2O_BeckeRoussel_R_1.0.inp RUNTIME FAIL H2O_LDA_HOLE_T_C_LR_1.0.inp RUNTIME FAIL CH_LDA_HOLE_T_C_LR_1.0.inp RUNTIME FAIL H2O_PBE_HOLE_T_C_LR_1.0.inp RUNTIME FAIL CH_PBE_HOLE_T_C_LR_1.0.inp RUNTIME FAIL CH_GV09_1.0.inp RUNTIME FAIL H2O_GV09_1.0.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-hole-funct (75 of 185) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-md-extrap (87 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-dft-filtermat Si_bulk8.inp RUNTIME FAIL Si_bulk8-2.inp RUNTIME FAIL Si_bulk8-3.inp RUNTIME FAIL Si_bulk8-4.inp RUNTIME FAIL Si_bulk8-5.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-dft-filtermat (79 of 185) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ps-implicit-2-3 (88 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp RUNTIME FAIL H2O-3.inp RUNTIME FAIL N3-rp_colvar.inp RUNTIME FAIL Periclase.inp RUNTIME FAIL Periclase_2.inp RUNTIME FAIL H2O-MNDO-KDSOd.inp RUNTIME FAIL LM-KSDO.inp RUNTIME FAIL LM-KSDO-D.inp RUNTIME FAIL SiO2.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest-3-2 (77 of 185) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-2-2 (89 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp RUNTIME FAIL si8_broy_kry.inp RUNTIME FAIL si8_broy_kry_r.inp RUNTIME FAIL H2O-meta-mindisp.inp RUNTIME FAIL H2O-meta-mindisp2.inp RUNTIME FAIL si8_broy_lsd.inp RUNTIME FAIL md-01.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-7 (81 of 185) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-epr-1 (90 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp RUNTIME FAIL H2O_mixed_periodic_cylindrical.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ps-implicit-2-3 (88 of 185) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-4 (91 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nmr-4 he-gapw-1.inp RUNTIME FAIL h2o-gapw-1.inp RUNTIME FAIL ch4-gapw-1.inp RUNTIME FAIL o2-gapw-uks-1.inp RUNTIME FAIL he-gapw-no-soft-1.inp RUNTIME FAIL c2h2_list-1.inp RUNTIME FAIL no_list-1.inp RUNTIME FAIL h2o-no2-selected-states-1.inp RUNTIME FAIL h2o-no2-selected-states-2.inp RUNTIME FAIL w2_3-selected-states-1.inp RUNTIME FAIL w2_3-selected-states-2.inp RUNTIME FAIL ch4-gapw-restart-1.inp RUNTIME FAIL o2-gapw-uks-restart-1.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nmr-4 (80 of 185) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-3 (92 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-epr-1 NO2-EPR-1.inp RUNTIME FAIL NO2-EPR-2.inp RUNTIME FAIL NO2-EPR-3.inp RUNTIME FAIL NO2-EPR-keys-1.inp RUNTIME FAIL H2Om.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-epr-1 (90 of 185) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-excl-R (93 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ot-1 H2O.inp RUNTIME FAIL H2O-print.inp RUNTIME FAIL H2O-OT-1.inp RUNTIME FAIL H2O-OT-2.inp RUNTIME FAIL H2O-OT-3.inp RUNTIME FAIL H2O-OT-4.inp RUNTIME FAIL H2O-OT-5.inp RUNTIME FAIL H2O-OT-6.inp RUNTIME FAIL H2-1.inp RUNTIME FAIL H2-2.inp RUNTIME FAIL H2-3.inp RUNTIME FAIL Ar-14.inp RUNTIME FAIL Ar-15.inp RUNTIME FAIL Ar-16.inp RUNTIME FAIL Ar-17.inp RUNTIME FAIL Ar-18.inp RUNTIME FAIL Ar-19.inp RUNTIME FAIL Ar-20.inp RUNTIME FAIL Ar-21.inp RUNTIME FAIL H2O-7.inp RUNTIME FAIL H2O-8.inp RUNTIME FAIL H2O-9.inp RUNTIME FAIL H2O-10.inp RUNTIME FAIL H2O-OT-ASPC-1.inp RUNTIME FAIL H2O-OT-ASPC-2.inp RUNTIME FAIL H2O-OT-ASPC-3.inp RUNTIME FAIL H2O-OT-ASPC-4.inp RUNTIME FAIL H2O-OT-ASPC-5.inp RUNTIME FAIL H2O-OT-ASPC-6.inp RUNTIME FAIL H2O-bs_input.inp RUNTIME FAIL H2O-broyden-1.inp RUNTIME FAIL H2O-broyden-2.inp RUNTIME FAIL H2O-inverse_up.inp RUNTIME FAIL H2O-magnetic.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ot-1 (61 of 185) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-3 (94 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gapw H2O-gapw-gth.inp RUNTIME FAIL H2O-gapw-all.inp RUNTIME FAIL H2O-gapw-all_localize.inp RUNTIME FAIL H2O-gapw-all_localize_crazy.inp RUNTIME FAIL H2O-gapw-all_loc_list.inp RUNTIME FAIL H2O-gapwxc-gth.inp RUNTIME FAIL H2S-gapw.inp RUNTIME FAIL HF_gapw_all_LB.inp RUNTIME FAIL OF_gapw_all_lsd_LB.inp RUNTIME FAIL H-gapw-all.inp RUNTIME FAIL He2-all.inp RUNTIME FAIL He2-all-md.inp RUNTIME FAIL H2O-gapw-gth-pvh.inp RUNTIME FAIL H2O-gapw-all_noortho.inp RUNTIME FAIL H2O-gapw-all_localize_noortho.inp RUNTIME FAIL H2O-gapw-all_localize_crazy_noortho.inp RUNTIME FAIL Be_GAPW.inp RUNTIME FAIL Na_atom.inp RUNTIME FAIL h2o_dist.inp RUNTIME FAIL H2S-gapw-gop.inp RUNTIME FAIL H2S-gapw-ot.inp RUNTIME FAIL H2S-gapw-gop-ot.inp RUNTIME FAIL xrd.inp - RUNTIME FAIL HF_gapw_TPSS.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gapw (59 of 185) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-excl-G (95 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-kind ch2o_1.inp RUNTIME FAIL ch2o_2.inp RUNTIME FAIL ch2o_3.inp RUNTIME FAIL ch2o_4.inp RUNTIME FAIL ch2o_5.inp RUNTIME FAIL ch2o_6.inp RUNTIME FAIL ch2o_7.inp RUNTIME FAIL ch2o_8.inp RUNTIME FAIL ch2o_9.inp RUNTIME FAIL H2_upf.inp RUNTIME FAIL H2O_upf.inp RUNTIME FAIL CH2O_upf.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-kind (65 of 185) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/ATOM/regtest-2 (96 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ot-2 N3-1.inp RUNTIME FAIL N3-2.inp RUNTIME FAIL N3-3.inp RUNTIME FAIL N3-4.inp RUNTIME FAIL N3-5.inp RUNTIME FAIL N3-6.inp RUNTIME FAIL N3-7.inp RUNTIME FAIL N3-8.inp RUNTIME FAIL N3-9.inp RUNTIME FAIL N3-10.inp RUNTIME FAIL H2O-sic-ad-1.inp RUNTIME FAIL H2O-sic-ad-2.inp RUNTIME FAIL H-1.inp RUNTIME FAIL H-2.inp RUNTIME FAIL H2O-1.inp RUNTIME FAIL H2O.inp RUNTIME FAIL H2O-dist-1.inp RUNTIME FAIL H2O-dist-2.inp RUNTIME FAIL H2O-dist-3.inp RUNTIME FAIL H2O-dist-4.inp RUNTIME FAIL H2O-dist-8.inp RUNTIME FAIL H2_trip.inp RUNTIME FAIL C-sic-1.inp RUNTIME FAIL C-sic-2.inp RUNTIME FAIL C_ot.inp RUNTIME FAIL C_fermi.inp RUNTIME FAIL Al_fermi.inp RUNTIME FAIL H2O-plan-2.inp - RUNTIME FAIL H2O-plan-3.inp - RUNTIME FAIL H2O-broy.inp RUNTIME FAIL H2O-dist-17.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ot-2 (69 of 185) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-lrigpw (97 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-4 H2O-5.inp RUNTIME FAIL H2O-6.inp RUNTIME FAIL H2-geo-1.inp RUNTIME FAIL H2-geo-2.inp RUNTIME FAIL H2-geo-3.inp RUNTIME FAIL H2-geo-4.inp RUNTIME FAIL H2-geo-5.inp RUNTIME FAIL Cu.inp RUNTIME FAIL H2O-debug-1.inp RUNTIME FAIL H2O-debug-2.inp RUNTIME FAIL H2O-debug-3.inp RUNTIME FAIL H2O-debug-4.inp RUNTIME FAIL H2O-debug-5.inp RUNTIME FAIL H2O-debug-6.inp RUNTIME FAIL H2O-debug-7.inp RUNTIME FAIL C2H4-meta.inp RUNTIME FAIL test-pdb.inp RUNTIME FAIL H2O+SC.inp - RUNTIME FAIL spin_restraint.inp RUNTIME FAIL H2O-meta_g.inp RUNTIME FAIL H2O-meta_hydro.inp RUNTIME FAIL H2O-7.inp RUNTIME FAIL H2O_wavelet_free.inp RUNTIME FAIL H2O_wavelet_free2.inp RUNTIME FAIL H2O_wavelet_XZ.inp RUNTIME FAIL NO2-EFG-1.inp RUNTIME FAIL H2O-8.inp RUNTIME FAIL H2O-9.inp RUNTIME FAIL H.inp RUNTIME FAIL basis_none_1.inp RUNTIME FAIL basis_none_2.inp RUNTIME FAIL cell-1.inp RUNTIME FAIL cell-2.inp RUNTIME FAIL He3_multi_ddapc.inp RUNTIME FAIL N.inp RUNTIME FAIL N_notfixedMM.inp RUNTIME FAIL h2o-otdiag.inp RUNTIME FAIL h2o-diag.inp RUNTIME FAIL h2o-diag-sub.inp RUNTIME FAIL h2o-otdiag-lsd.inp RUNTIME FAIL H2O-extpot.inp RUNTIME FAIL H-extpot.inp RUNTIME FAIL H2O-analytic_vee.inp RUNTIME FAIL H2O-read_cube.inp RUNTIME FAIL 2H2O_meta_welltemp.inp RUNTIME FAIL ND3_meta_welltemp.inp RUNTIME FAIL H2O-gapw.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-4 (23 of 185) done in 32.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp RUNTIME FAIL H2O-meta.inp RUNTIME FAIL H2O-meta_res0.inp RUNTIME FAIL H2O-meta_res1.inp RUNTIME FAIL H2O-meta_res2.inp RUNTIME FAIL H2O-meta_res3.inp RUNTIME FAIL H2O-tpss.inp RUNTIME FAIL H2O-tpss_new.inp RUNTIME FAIL farming.inp - RUNTIME FAIL H2O-meta_coord.inp RUNTIME FAIL H2O-meta_coord_1.inp RUNTIME FAIL H2O-meta_coord_2.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-2-2 (89 of 185) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-lrigpw-2 (98 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sym-3 (99 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-md-extrap extrap-1.inp RUNTIME FAIL extrap-2.inp RUNTIME FAIL extrap-3.inp RUNTIME FAIL extrap-4.inp RUNTIME FAIL extrap-5.inp RUNTIME FAIL extrap-6.inp RUNTIME FAIL extrap-7.inp RUNTIME FAIL extrap-8.inp RUNTIME FAIL extrap-9.inp RUNTIME FAIL extrap-10.inp RUNTIME FAIL extrap-1-far.inp RUNTIME FAIL extrap-2-far.inp RUNTIME FAIL extrap-3-far.inp RUNTIME FAIL extrap-4-far.inp RUNTIME FAIL extrap-5-far.inp RUNTIME FAIL extrap-6-far.inp RUNTIME FAIL extrap-7-far.inp RUNTIME FAIL extrap-8-far.inp RUNTIME FAIL extrap-9-far.inp RUNTIME FAIL extrap-10-far.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-md-extrap (87 of 185) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-6-4 (100 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp RUNTIME FAIL H2-big-2.inp RUNTIME FAIL H2-big-3.inp RUNTIME FAIL H2-big-4.inp RUNTIME FAIL H2-big-5.inp RUNTIME FAIL H2-big-6.inp RUNTIME FAIL H2-big-7.inp RUNTIME FAIL H2-big-8.inp RUNTIME FAIL H2-big-9.inp RUNTIME FAIL H2-big-10.inp RUNTIME FAIL H2-big-11.inp RUNTIME FAIL H2-big-12.inp RUNTIME FAIL H2O-32-se-ls-2.inp RUNTIME FAIL H2-big-nimages.inp RUNTIME FAIL H2O-32-dftb-ls-2.inp RUNTIME FAIL H2O-32-dftb-ls-2-2.inp RUNTIME FAIL H2O-32-dftb-ls-3.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-dm-ls-scf-1 (86 of 185) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/LIBTEST (101 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest H2O-MNDO.inp RUNTIME FAIL c2h4.inp RUNTIME FAIL ch2o.inp RUNTIME FAIL ch4.inp RUNTIME FAIL ch4-restart.inp RUNTIME FAIL h2o.inp RUNTIME FAIL h2o_lsd.inp RUNTIME FAIL h2op.inp RUNTIME FAIL hcn.inp RUNTIME FAIL hf.inp RUNTIME FAIL nh4.inp RUNTIME FAIL st.inp RUNTIME FAIL ch4-ot.inp RUNTIME FAIL h2o_lsd-ot.inp RUNTIME FAIL O-ROKS.inp RUNTIME FAIL O2-ROKS.inp RUNTIME FAIL NO2-ROKS.inp RUNTIME FAIL c2h4_rm1.inp RUNTIME FAIL h2op_2.inp RUNTIME FAIL h2po4.inp RUNTIME FAIL geom.inp RUNTIME FAIL b2h6_pm6.inp RUNTIME FAIL ch2o_pm6.inp RUNTIME FAIL hcn_pm6.inp RUNTIME FAIL H2O-MNDOD.inp RUNTIME FAIL hcl.inp RUNTIME FAIL brcl.inp RUNTIME FAIL sih_x.inp RUNTIME FAIL sih_y.inp RUNTIME FAIL tio.inp RUNTIME FAIL tio_noheader.inp RUNTIME FAIL H2O-MNDO-si.inp RUNTIME FAIL H2O-MNDO-si-nc.inp RUNTIME FAIL h2o_gks.inp RUNTIME FAIL h2o_gks_p.inp RUNTIME FAIL h2o_gks_e.inp RUNTIME FAIL ice-ewald-mol.inp RUNTIME FAIL ice-ewald-nomol.inp RUNTIME FAIL ice-ewald-r_cut.inp RUNTIME FAIL dimer_atprop.inp RUNTIME FAIL h2o_vib.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest (85 of 185) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-5-vib (102 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest-2-1 H2O-MNDO.inp RUNTIME FAIL c2h4.inp RUNTIME FAIL ch2o.inp RUNTIME FAIL ch4.inp RUNTIME FAIL ch4-restart.inp RUNTIME FAIL h2o.inp RUNTIME FAIL h2o_lsd.inp RUNTIME FAIL h2op.inp RUNTIME FAIL hcn.inp RUNTIME FAIL hf.inp RUNTIME FAIL nh4.inp RUNTIME FAIL st.inp RUNTIME FAIL ch4-ot.inp RUNTIME FAIL h2o_lsd-ot.inp RUNTIME FAIL O-ROKS.inp RUNTIME FAIL O2-ROKS.inp RUNTIME FAIL NO2-ROKS.inp RUNTIME FAIL hf_z.inp RUNTIME FAIL h2o_meta.inp RUNTIME FAIL H2O-PDDG.inp RUNTIME FAIL b2h6_pm6.inp RUNTIME FAIL ch2o_pm6.inp RUNTIME FAIL hcn_pm6.inp RUNTIME FAIL md.inp RUNTIME FAIL O2-ROKS-PM6.inp RUNTIME FAIL hcl.inp RUNTIME FAIL hcl_ot.inp RUNTIME FAIL hcl_z.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest-2-1 (84 of 185) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sym-4 (103 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp RUNTIME FAIL c8_broy.inp RUNTIME FAIL c8_broy_gop.inp RUNTIME FAIL c8_broy_gapw.inp RUNTIME FAIL c8_broy_gapw_gop.inp RUNTIME FAIL Ne_nlcc_md.inp RUNTIME FAIL c8_broy_elpa.inp RUNTIME FAIL Ne_GAPW_nlcc_md.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-6-4 (100 of 185) done in 5.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-3 H+.inp RUNTIME FAIL H+.TI.inp RUNTIME FAIL He2H-.inp RUNTIME FAIL H+-bloechl.inp RUNTIME FAIL He2H-bloechl-md.inp RUNTIME FAIL He2H-bloechl.inp RUNTIME FAIL H2O-bloechl.inp RUNTIME FAIL H2O-bloechl-Spl.inp RUNTIME FAIL H2O-bloechl-restraint.inp RUNTIME FAIL CN.inp RUNTIME FAIL rsgrid-dist-1.inp RUNTIME FAIL 2H2O_bsse.inp RUNTIME FAIL 2H2O_bsse_r.inp RUNTIME FAIL 3H2O_bsse.inp RUNTIME FAIL 3H2O_bsse_multi_LIST.inp RUNTIME FAIL OH-H2O-bsse.inp RUNTIME FAIL H2O-langevin-1.inp RUNTIME FAIL H2O-langevin-2.inp RUNTIME FAIL H2O-ref-1.inp RUNTIME FAIL H2O-ref-2.inp RUNTIME FAIL H2O-ata.inp RUNTIME FAIL CN-lowdin.inp RUNTIME FAIL H-ROKS.inp RUNTIME FAIL N-ROKS.inp RUNTIME FAIL O2-ROKS.inp RUNTIME FAIL H+solv1.inp RUNTIME FAIL H2O-solv.inp RUNTIME FAIL H2O-solv2.inp RUNTIME FAIL H2O-xc_none.inp RUNTIME FAIL dynamics.inp RUNTIME FAIL CH3OH.inp - RUNTIME FAIL rsgrid-dist-2.inp RUNTIME FAIL rsgrid-dist-3.inp RUNTIME FAIL dynamics-2.inp RUNTIME FAIL ghost_overlap.inp RUNTIME FAIL ghost_overlap_vdw.inp RUNTIME FAIL NO2-mulliken.inp RUNTIME FAIL NO2-lowdin.inp RUNTIME FAIL O2-UKS-GPW-relax_multip.inp RUNTIME FAIL H2O-UKS-GPW-relax_multip.inp RUNTIME FAIL O2-UKS-OTdiag-relax_multip.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-3 (36 of 185) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sym-2 (104 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gapw-3 (105 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp RUNTIME FAIL H2O-32-dftb-ls-8.inp RUNTIME FAIL H2O-32-dftb-trs4-dyn.inp RUNTIME FAIL H2_curvy-1.inp RUNTIME FAIL H2_curvy-2.inp RUNTIME FAIL H2_curvy-3.inp RUNTIME FAIL H2O-chebyshev-01.inp RUNTIME FAIL H2O-ewindow-01.inp RUNTIME FAIL H2O-dft-ecube.inp RUNTIME FAIL H2O-dipole.inp RUNTIME FAIL H2O-restart-write.inp RUNTIME FAIL H2O-restart-read.inp RUNTIME FAIL H2O-restart-read-curvy.inp RUNTIME FAIL H2O-curvy-prop.inp RUNTIME FAIL H2O-dftb-tc2-1.inp RUNTIME FAIL H2O-dftb-tc2-2.inp RUNTIME FAIL ch4_DIIS-TRS4.inp RUNTIME FAIL cho_DIIS-TRS4.inp RUNTIME FAIL C_TRS4.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-dm-ls-scf-3 (74 of 185) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sym-5 (106 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nmr-6 ch4-gapw-1.inp RUNTIME FAIL ch4-gapw-2.inp RUNTIME FAIL ch4-gapw-3.inp RUNTIME FAIL ch4-gapw-4.inp RUNTIME FAIL ch4-gapw-5.inp RUNTIME FAIL no-gapw-1.inp RUNTIME FAIL no-gapw-2.inp RUNTIME FAIL no-gapw-3.inp RUNTIME FAIL no-gapw-4.inp RUNTIME FAIL no-gapw-5.inp RUNTIME FAIL ch4-gapw-1-distributed.inp RUNTIME FAIL ch4-gapw-1-replicated.inp RUNTIME FAIL no-gapw-1-distributed.inp RUNTIME FAIL no-gapw-1-replicated.inp RUNTIME FAIL w2_qmmm-1.inp 0.229358E+03 OK ( 6.41 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 6.23 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 5.49 sec) ch4-gapw-gpw-1.inp RUNTIME FAIL no-gapw-gpw-1.inp RUNTIME FAIL h2-gapw-1.inp RUNTIME FAIL ch3m-gapw-1.inp RUNTIME FAIL ch3p-gapw-1.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nmr-6 (60 of 185) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sym-1 (107 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gapw-3 CO.inp RUNTIME FAIL CO_xastpxhh.inp RUNTIME FAIL CO_xastpval.inp RUNTIME FAIL CO_xastpxhh_loclist.inp RUNTIME FAIL CO_xes_core1homo0.inp RUNTIME FAIL CO_xes_core0.5.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gapw-3 (105 of 185) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-4-3 (108 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp RUNTIME FAIL HeH-cdft-newton-fd1.inp RUNTIME FAIL HeH-cdft-md-newton-1-1.inp RUNTIME FAIL HeH-cdft-md-broyden-5-1.inp RUNTIME FAIL HeH-cdft-md-broyden-5-5.inp RUNTIME FAIL HeH-mixed-cdft-md-newton-1-1.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-4-3 (108 of 185) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-1-2 (109 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sym-3 c_27_CdPt3.inp - RUNTIME FAIL c_27_CdSb.inp - RUNTIME FAIL c_27_Cementite.inp - RUNTIME FAIL c_27_CNCl.inp - RUNTIME FAIL c_27_Co2Si.inp - RUNTIME FAIL c_27_CrB.inp - RUNTIME FAIL c_27_Cu3Sb.inp - RUNTIME FAIL c_27_CuSbS2.inp - RUNTIME FAIL c_27_CuTe.inp - RUNTIME FAIL c_27_Fe2C.inp - RUNTIME FAIL c_27_FeB.inp - RUNTIME FAIL c_27_FeS2.inp - RUNTIME FAIL c_27_Ga3Pt5.inp - RUNTIME FAIL c_27_GeS.inp - RUNTIME FAIL c_27_gPu.inp - RUNTIME FAIL c_27_HgCl2.inp - RUNTIME FAIL c_27_I2.inp - RUNTIME FAIL c_27_KCNS.inp - RUNTIME FAIL c_27_MgB2C2.inp - RUNTIME FAIL c_27_MgB4.inp - RUNTIME FAIL c_27_MnP.inp - RUNTIME FAIL c_27_MoPt2.inp - RUNTIME FAIL c_27_PbCl2.inp - RUNTIME FAIL c_27_PtSn4.inp - RUNTIME FAIL c_27_ReSi2.inp - RUNTIME FAIL c_27_Sb2O3.inp - RUNTIME FAIL c_27_Sb2S3.inp - RUNTIME FAIL c_27_sGa.inp - RUNTIME FAIL c_27_SnS.inp - RUNTIME FAIL c_27_SSi2.inp - RUNTIME FAIL c_27_TiO2.inp - RUNTIME FAIL c_27_TiS2.inp - RUNTIME FAIL c_27_TlF.inp - RUNTIME FAIL c_28_aHg.inp - RUNTIME FAIL c_28_arsenic.inp - RUNTIME FAIL c_28_bPo.inp - RUNTIME FAIL c_28_CO.inp - RUNTIME FAIL c_28_corundum.inp - RUNTIME FAIL c_28_CoU.inp - RUNTIME FAIL c_28_CuPt.inp - RUNTIME FAIL c_28_Ga4Ni.inp - RUNTIME FAIL c_28_NH3.inp - RUNTIME FAIL c_28_NiSSb.inp - RUNTIME FAIL c_29_Al12W.inp - RUNTIME FAIL c_29_aN2.inp - RUNTIME FAIL c_29_BC8.inp - RUNTIME FAIL c_29_bixbyite.inp - RUNTIME FAIL c_29_SC16.inp - RUNTIME FAIL c_29_skutterudite.inp - RUNTIME FAIL c_2_aPu.inp - RUNTIME FAIL c_2_Cf.inp - RUNTIME FAIL c_2_P2I4.inp - RUNTIME FAIL c_31_aMn.inp - RUNTIME FAIL c_31_AsCu3S4.inp - RUNTIME FAIL c_31_C3Pu2.inp - RUNTIME FAIL c_31_cl16.inp - RUNTIME FAIL c_31_Cu5Zn8.inp - RUNTIME FAIL c_31_Fe4C.inp - RUNTIME FAIL c_31_MgAgAs.inp - RUNTIME FAIL c_31_MgSnCu4.inp - RUNTIME FAIL c_31_SiF4.inp - RUNTIME FAIL c_31_sulvanite.inp - RUNTIME FAIL c_31_zincblende.inp - RUNTIME FAIL c_32_Ag2O.inp - RUNTIME FAIL c_32_aPo.inp - RUNTIME FAIL c_32_aReO3.inp - RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sym-3 (99 of 185) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-1-3 (110 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sym-4 c_32_austerite.inp - RUNTIME FAIL c_32_B6Cu.inp - RUNTIME FAIL c_32_BaHg11.inp - RUNTIME FAIL c_32_bcc.inp - RUNTIME FAIL c_32_bcristobalite.inp - RUNTIME FAIL c_32_Ca33Ge.inp - RUNTIME FAIL c_32_Ca7Ge.inp - RUNTIME FAIL c_32_causterite.inp - RUNTIME FAIL c_32_cferrite.inp - RUNTIME FAIL c_32_Cr23C6.inp - RUNTIME FAIL c_32_Cr3Si.inp - RUNTIME FAIL c_32_CsCl.inp - RUNTIME FAIL c_32_Cu2Mg.inp - RUNTIME FAIL c_32_Cu3Au.inp - RUNTIME FAIL c_32_diamond.inp - RUNTIME FAIL c_32_F3W3C.inp - RUNTIME FAIL c_32_fcc.inp - RUNTIME FAIL c_32_ferrite.inp - RUNTIME FAIL c_32_fluorite.inp - RUNTIME FAIL c_32_Ga4Ni3.inp - RUNTIME FAIL c_32_hausterite.inp - RUNTIME FAIL c_32_Heusler.inp - RUNTIME FAIL c_32_hferrite16.inp - RUNTIME FAIL c_32_hferrite54.inp - RUNTIME FAIL c_32_La2O3.inp - RUNTIME FAIL c_32_NaCl.inp - RUNTIME FAIL c_32_NbO.inp - RUNTIME FAIL c_32_NiTi2.inp - RUNTIME FAIL c_32_Pt3O4.inp - RUNTIME FAIL c_32_Sb2Tl7.inp - RUNTIME FAIL c_32_Si34.inp - RUNTIME FAIL c_32_Si46.inp - RUNTIME FAIL c_32_spinel.inp - RUNTIME FAIL c_32_UB12.inp - RUNTIME FAIL c_3_Te.inp - RUNTIME FAIL c_4_PbZrO3.inp - RUNTIME FAIL c_5_AgAuTe4.inp - RUNTIME FAIL c_5_AlCl3.inp - RUNTIME FAIL c_5_AsCu3S4.inp - RUNTIME FAIL c_5_aSe.inp - RUNTIME FAIL c_5_AsGa.inp - RUNTIME FAIL c_5_AsK3S4.inp - RUNTIME FAIL c_5_Au5Mn2.inp - RUNTIME FAIL c_5_AuTe2.inp - RUNTIME FAIL c_5_B2Pd5.inp - RUNTIME FAIL c_5_bSe.inp - RUNTIME FAIL c_5_CdTe.inp - RUNTIME FAIL c_5_CeNiC2.inp - RUNTIME FAIL c_5_CuO.inp - RUNTIME FAIL c_5_FeCaSi2O6.inp - RUNTIME FAIL c_5_GeS2.inp - RUNTIME FAIL c_5_HgBr2.inp - RUNTIME FAIL c_5_KClO3.inp - RUNTIME FAIL c_5_NiTi.inp - RUNTIME FAIL c_5_O2.inp - RUNTIME FAIL c_5_P84.inp - RUNTIME FAIL c_5_PdSn2.inp - RUNTIME FAIL c_5_Pu.inp - RUNTIME FAIL c_5_ZrO2.inp - RUNTIME FAIL c_7_AgZn.inp - RUNTIME FAIL c_7_BiI3.inp - RUNTIME FAIL c_7_cubane.inp - RUNTIME FAIL c_7_FeTiO3.inp - RUNTIME FAIL c_7_PdAl.inp - RUNTIME FAIL c_8_AlF3.inp - RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sym-4 (103 of 185) done in 23.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sym-1 c_10_aB.inp - RUNTIME FAIL c_10_Al3Ni2.inp - RUNTIME FAIL c_10_aSm.inp - RUNTIME FAIL c_10_BaPtSb.inp - RUNTIME FAIL c_10_bB.inp - RUNTIME FAIL c_10_Bi2Te3.inp - RUNTIME FAIL c_10_bO2.inp - RUNTIME FAIL c_10_CaC6.inp - RUNTIME FAIL c_10_caswellsiverite.inp - RUNTIME FAIL c_10_Fe7W6.inp - RUNTIME FAIL c_10_H3Ho.inp - RUNTIME FAIL c_10_hgraphite.inp - RUNTIME FAIL c_10_LiNbO3.inp - RUNTIME FAIL c_10_Mo2B5.inp - RUNTIME FAIL c_10_omega.inp - RUNTIME FAIL c_10_WC.inp - RUNTIME FAIL c_12_Al2CdS4.inp - RUNTIME FAIL c_12_BPO4.inp - RUNTIME FAIL c_13_MoNi4.inp - RUNTIME FAIL c_13_PdS.inp - RUNTIME FAIL c_13_Te4Ti5.inp - RUNTIME FAIL c_14_cristaobalite.inp - RUNTIME FAIL c_14_keatite.inp - RUNTIME FAIL c_14_ST12.inp - RUNTIME FAIL c_15_BaS3.inp - RUNTIME FAIL c_15_chalcopyrite.inp - RUNTIME FAIL c_15_PZT.inp - RUNTIME FAIL c_15_stannite.inp - RUNTIME FAIL c_17_Al2Cu.inp - RUNTIME FAIL c_17_Al3Ti.inp - RUNTIME FAIL c_17_Al3Zr.inp - RUNTIME FAIL c_17_Al4Ba.inp - RUNTIME FAIL c_17_anatase.inp - RUNTIME FAIL c_17_aPa.inp - RUNTIME FAIL c_17_AsCuSiZr.inp - RUNTIME FAIL c_17_AuCu.inp - RUNTIME FAIL c_17_B50.inp - RUNTIME FAIL c_17_bBeO.inp - RUNTIME FAIL c_17_BCT5Si.inp - RUNTIME FAIL c_17_bNp.inp - RUNTIME FAIL c_17_bSn.inp - RUNTIME FAIL c_17_bU.inp - RUNTIME FAIL c_17_Cu2Sb.inp - RUNTIME FAIL c_17_CuTi3.inp - RUNTIME FAIL c_17_Ga2Hf.inp - RUNTIME FAIL c_17_gCuTi.inp - RUNTIME FAIL c_17_HoCoGa5.inp - RUNTIME FAIL c_17_In2S3.inp - RUNTIME FAIL c_17_In.inp - RUNTIME FAIL c_17_Ir3Si.inp - RUNTIME FAIL c_17_Mn12Th.inp - RUNTIME FAIL c_17_Mn3O4.inp - RUNTIME FAIL c_17_MoB.inp - RUNTIME FAIL c_17_MoSi2.inp - RUNTIME FAIL c_17_N2.inp - RUNTIME FAIL c_17_NbNi8.inp - RUNTIME FAIL c_17_NbP.inp - RUNTIME FAIL c_17_PbO.inp - RUNTIME FAIL c_17_PPr4.inp - RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sym-1 (107 of 185) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-rtp-2 (111 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-6-3 (112 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sym-2 c_17_PtS.inp - RUNTIME FAIL c_17_rutile.inp - RUNTIME FAIL c_17_sCrFe.inp - RUNTIME FAIL c_17_SeTl.inp - RUNTIME FAIL c_17_Si2U3.inp - RUNTIME FAIL c_17_SiU3.inp - RUNTIME FAIL c_17_TCC.inp - RUNTIME FAIL c_17_ThH2.inp - RUNTIME FAIL c_17_V4Zn5.inp - RUNTIME FAIL c_17_zircon.inp - RUNTIME FAIL c_1_AsKSe2.inp - RUNTIME FAIL c_1_FeS2.inp - RUNTIME FAIL c_21_bainite.inp - RUNTIME FAIL c_21_bquartz.inp - RUNTIME FAIL c_21_CrSi2.inp - RUNTIME FAIL c_21_Mg2Ni.inp - RUNTIME FAIL c_22_Al5C3N.inp - RUNTIME FAIL c_22_bgraphite.inp - RUNTIME FAIL c_22_BN.inp - RUNTIME FAIL c_22_moissanite4.inp - RUNTIME FAIL c_22_moissanite6.inp - RUNTIME FAIL c_22_wurzite.inp - RUNTIME FAIL c_23_calcite.inp - RUNTIME FAIL c_23_Fe2P.inp - RUNTIME FAIL c_23_KAgCN2.inp - RUNTIME FAIL c_24_aLa.inp - RUNTIME FAIL c_24_AlB4Mg.inp - RUNTIME FAIL c_24_AlCCr2.inp - RUNTIME FAIL c_24_AlN3Ti4.inp - RUNTIME FAIL c_24_AsTi.inp - RUNTIME FAIL c_24_BNk.inp - RUNTIME FAIL c_24_CaCu5.inp - RUNTIME FAIL c_24_CaIn2.inp - RUNTIME FAIL c_24_CMo.inp - RUNTIME FAIL c_24_CoSn.inp - RUNTIME FAIL c_24_Ctb.inp - RUNTIME FAIL c_24_Cu2Te.inp - RUNTIME FAIL c_24_CuS.inp - RUNTIME FAIL c_24_graphite.inp - RUNTIME FAIL c_24_hcpA3.inp - RUNTIME FAIL c_24_idealo.inp - RUNTIME FAIL c_24_InNi2.inp - RUNTIME FAIL c_24_lavesC14.inp - RUNTIME FAIL c_24_lavesC36.inp - RUNTIME FAIL c_24_Li3N.inp - RUNTIME FAIL c_24_LiBC.inp - RUNTIME FAIL c_24_londsalite.inp - RUNTIME FAIL c_24_MoS2.inp - RUNTIME FAIL c_24_Na3As.inp - RUNTIME FAIL c_24_Ni3Sn.inp - RUNTIME FAIL c_24_NiAs.inp - RUNTIME FAIL c_24_sHex.inp - RUNTIME FAIL c_24_tridymite.inp - RUNTIME FAIL c_24_W2B5.inp - RUNTIME FAIL c_25_AgAuSe.inp - RUNTIME FAIL c_25_AlPS4.inp - RUNTIME FAIL c_25_BaS3.inp - RUNTIME FAIL c_27_aIrV.inp - RUNTIME FAIL c_27_aNp.inp - RUNTIME FAIL c_27_aS.inp - RUNTIME FAIL c_27_aU.inp - RUNTIME FAIL c_27_bP.inp - RUNTIME FAIL c_27_C3Cr7.inp - RUNTIME FAIL c_27_CaCl2.inp - RUNTIME FAIL c_27_CaTiO3.inp - RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sym-2 (104 of 185) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-15 (113 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sym-5 c_8_aquartz.inp - RUNTIME FAIL c_8_Fe2P.inp - RUNTIME FAIL c_8_gSe.inp - RUNTIME FAIL c_8_Ni3S2.inp - RUNTIME FAIL c_9_LiNbO3.inp - RUNTIME FAIL c_9_moissanite.inp - RUNTIME FAIL c_9_NiS.inp - RUNTIME FAIL c_s24_CrCl3.inp - RUNTIME FAIL G_C1.inp - RUNTIME FAIL G_C2h.inp - RUNTIME FAIL G_C2.inp - RUNTIME FAIL G_C2v.inp - RUNTIME FAIL G_C3h.inp - RUNTIME FAIL G_C3.inp - RUNTIME FAIL G_C3v.inp - RUNTIME FAIL G_C4h.inp - RUNTIME FAIL G_C4.inp - RUNTIME FAIL G_C4v.inp - RUNTIME FAIL G_C5h.inp - RUNTIME FAIL G_C5.inp - RUNTIME FAIL G_C5v.inp - RUNTIME FAIL G_C6h.inp - RUNTIME FAIL G_C6.inp - RUNTIME FAIL G_C6v.inp - RUNTIME FAIL G_C7h.inp - RUNTIME FAIL G_C7.inp - RUNTIME FAIL G_C7v.inp - RUNTIME FAIL G_C8h.inp - RUNTIME FAIL G_C8.inp - RUNTIME FAIL G_C8v.inp - RUNTIME FAIL G_Ci.inp - RUNTIME FAIL G_Cinfv.inp - RUNTIME FAIL G_Cs.inp - RUNTIME FAIL G_D2d.inp - RUNTIME FAIL G_D2h.inp - RUNTIME FAIL G_D2.inp - RUNTIME FAIL G_D3d.inp - RUNTIME FAIL G_D3h.inp - RUNTIME FAIL G_D3.inp - RUNTIME FAIL G_D4d.inp - RUNTIME FAIL G_D4h.inp - RUNTIME FAIL G_D4.inp - RUNTIME FAIL G_D5d.inp - RUNTIME FAIL G_D5h.inp - RUNTIME FAIL G_D5.inp - RUNTIME FAIL G_D6d.inp - RUNTIME FAIL G_D6h.inp - RUNTIME FAIL G_D6.inp - RUNTIME FAIL G_D7d.inp - RUNTIME FAIL G_D7h.inp - RUNTIME FAIL G_D7.inp - RUNTIME FAIL G_D8d.inp - RUNTIME FAIL G_D8h.inp - RUNTIME FAIL G_D8.inp - RUNTIME FAIL G_Dinfh.inp - RUNTIME FAIL G_Ih.inp - RUNTIME FAIL G_I.inp - RUNTIME FAIL G_Kh.inp - RUNTIME FAIL G_Oh.inp - RUNTIME FAIL G_O.inp - RUNTIME FAIL G_S4.inp - RUNTIME FAIL G_S6.inp - RUNTIME FAIL G_S8.inp - RUNTIME FAIL G_Td.inp - RUNTIME FAIL G_Th.inp - RUNTIME FAIL G_T.inp - RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sym-5 (106 of 185) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-dm-ls-scf-2 (114 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp RUNTIME FAIL si8_lsd_broy_wc_list.inp RUNTIME FAIL si8_lsd_broy_wc_list_rst.inp RUNTIME FAIL si8_lsd_broy_fm0.2.inp RUNTIME FAIL c8_kerker.inp RUNTIME FAIL c8_pmix.inp RUNTIME FAIL c8_pmix_gapw.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-6-3 (112 of 185) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-4-2 (115 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp RUNTIME FAIL HeH-cdft-newton-fd1backward.inp RUNTIME FAIL HeH-cdft-newton-fd2.inp RUNTIME FAIL HeH-cdft-newton-fd1central.inp RUNTIME FAIL HeH-cdft-newton-ls-fd2backward.inp RUNTIME FAIL HeH-cdft-newton-fd1backward-restjacobian.inp RUNTIME FAIL HeH-cdft-newton-contls-fd2backward.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-4-2 (115 of 185) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/DFTB/regtest-nonscc (116 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-rtp-2 H2-emd_CN.inp RUNTIME FAIL H2-emd_EM.inp RUNTIME FAIL H2-emd_ETRS_PADE.inp RUNTIME FAIL H2-rtp_CN.inp RUNTIME FAIL H2-rtp_ETRS_PADE.inp RUNTIME FAIL H2-emd_restart.inp RUNTIME FAIL H2-emd_restart-1.inp RUNTIME FAIL H2-rtp_restart.inp RUNTIME FAIL H2-rtp_restart-1.inp RUNTIME FAIL H2-rtp-efield.inp RUNTIME FAIL H2-emd-efield.inp RUNTIME FAIL H2-emd-efield-ramp.inp RUNTIME FAIL H2-emd-efield-custom.inp RUNTIME FAIL H2-rtp_ETRS_ARNOLDI.inp RUNTIME FAIL H2-emd_ETRS_ARNOLDI.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-rtp-2 (111 of 185) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-2 (117 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp RUNTIME FAIL ace_ala_nme_pm6_01.inp RUNTIME FAIL ace_ala_nme_pm6_02.inp RUNTIME FAIL ace_ala_nme_pm6_03.inp RUNTIME FAIL ace_ala_nme_pm6_04.inp RUNTIME FAIL ace_ala_nme_pm6_05.inp RUNTIME FAIL ace_ala_nme_pm6_06.inp RUNTIME FAIL ace_ala_nme_pm6_07.inp RUNTIME FAIL ace_ala_nme_pm6_08.inp RUNTIME FAIL ace_ala_nme_pm6_09.inp RUNTIME FAIL ace_ala_nme_pm6_10.inp RUNTIME FAIL ace_ala_nme_pm6_11.inp RUNTIME FAIL ace_ala_nme_pm6_12.inp RUNTIME FAIL H2O-32-dftb-trs4.inp RUNTIME FAIL H2O-32-dftb-ls-5.inp RUNTIME FAIL H2O-32-dftb-ls-6.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-dm-ls-scf-2 (114 of 185) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest-4 (118 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest-4 4ring1.inp RUNTIME FAIL 4ring2.inp RUNTIME FAIL 5ring1.inp RUNTIME FAIL 5ring2.inp RUNTIME FAIL 5ring3.inp RUNTIME FAIL 6ring1.inp RUNTIME FAIL 6ring2.inp RUNTIME FAIL 6ring3.inp RUNTIME FAIL 6ring4.inp RUNTIME FAIL 6ring5.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest-4 (118 of 185) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nmr-5 (119 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nmr-5 h2o-gapw-1.inp RUNTIME FAIL h2o-gapw-3.inp RUNTIME FAIL h2o-gapw-4.inp RUNTIME FAIL o2-gapw-uks-1.inp RUNTIME FAIL o2-gapw-uks-3.inp RUNTIME FAIL o2-gapw-uks-4.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nmr-5 (119 of 185) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-shell-pol (120 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.44 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-excl-R (93 of 185) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-stress (121 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.43 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-excl-G (95 of 185) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-hirshfeld (122 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.69 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.64 sec) nh3-meta-ref.inp - OK ( 0.44 sec) nh3-meta-ref2.inp - OK ( 0.15 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.66 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.30 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.28 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.38 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.25 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.32 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 2.55 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.11 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.37 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.36 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.38 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.34 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.10 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.35 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.34 sec) loop.inp -0.110975214201E+01 OK ( 1.03 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.24 sec) cyhex.inp 0.334467445119E-01 OK ( 0.28 sec) cycbut.inp 0.146699955633E+00 OK ( 0.28 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.13 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.13 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.13 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.13 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.15 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.27 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.17 sec) acn_respa.inp -0.161228239673E+00 OK ( 2.22 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.30 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.53 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.33 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.31 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.29 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.30 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.33 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.27 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.25 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.62 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.81 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 1.85 sec) nh3-meta-walks_2r.inp 0.146633526513E-01 OK ( 1.67 sec) H2O-meta-combine.inp 0.104348759338E-02 OK ( 0.28 sec) lewis.inp -25.423499443424976 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-4 (91 of 185) done in 53.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/DFTB/regtest-nonscc ch2o-1.inp RUNTIME FAIL ch2o-2.inp RUNTIME FAIL ch2o-3.inp RUNTIME FAIL ch2o-r.inp RUNTIME FAIL h2-1.inp RUNTIME FAIL h2-2.inp RUNTIME FAIL h2-3.inp RUNTIME FAIL h2-4.inp RUNTIME FAIL h2o-32_1.inp RUNTIME FAIL h2o-32_2.inp RUNTIME FAIL h2o-32_3.inp RUNTIME FAIL h2o-32_4.inp RUNTIME FAIL MoS.inp RUNTIME FAIL n2.inp RUNTIME FAIL s2.inp RUNTIME FAIL ch2o_atprop.inp RUNTIME FAIL MoS_atprop.inp RUNTIME FAIL h2o-32_atprop.inp RUNTIME FAIL co2_1.inp RUNTIME FAIL co2_2.inp RUNTIME FAIL co2_3.inp RUNTIME FAIL si_kp1.inp RUNTIME FAIL si_kp2.inp - RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/DFTB/regtest-nonscc (116 of 185) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-image (123 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/NEB/regtest-4 (124 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-stress LiH-stress-lda-rks.inp RUNTIME FAIL LiH-stress-lda-uks.inp RUNTIME FAIL LiH-stress-pbe-rks.inp RUNTIME FAIL LiH-stress-pbe-uks.inp RUNTIME FAIL SiC-stress-pbe-nlcc.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-stress (121 of 185) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-meta (125 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-meta H2O-IP-meta.inp RUNTIME FAIL acid_water_meta.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-meta (125 of 185) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ot-refine-2 (126 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/MC/regtest MC_QS.inp RUNTIME FAIL MC_QS_restart.inp RUNTIME FAIL GEMC_NpT_box1.inp 0.49826574 OK ( 2.95 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.66 sec) GEMC_swap_box1.inp 0.55872200 OK ( 5.36 sec) canonical.inp 0.55333815 OK ( 0.24 sec) canonical_bias.inp 0.38566238 OK ( 0.82 sec) virial.inp -.723498E+03 OK ( 0.93 sec) hmc.inp -2.49775342 OK ( 43.77 sec) MC_QS_cluster.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/MC/regtest (76 of 185) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-2-1 (127 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-hirshfeld htest_1.inp RUNTIME FAIL htest_2.inp RUNTIME FAIL htest_3.inp RUNTIME FAIL htest_4.inp RUNTIME FAIL htest_5.inp RUNTIME FAIL htest_6.inp RUNTIME FAIL htest_7.inp RUNTIME FAIL htest_8.inp RUNTIME FAIL htest_9.inp RUNTIME FAIL hlsd_1.inp RUNTIME FAIL hlsd_2.inp RUNTIME FAIL hlsd_3.inp RUNTIME FAIL hlsd_4.inp RUNTIME FAIL hlsd_5.inp RUNTIME FAIL hlsd_6.inp RUNTIME FAIL hlsd_7.inp RUNTIME FAIL hlsd_8.inp RUNTIME FAIL hlsd_9.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-hirshfeld (122 of 185) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-dft-vdw-corr-1 (128 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-2-1 H2-vib.inp RUNTIME FAIL H2-vib_tc.inp RUNTIME FAIL H2O-2.inp RUNTIME FAIL H2O-3.inp RUNTIME FAIL H2O-4.inp RUNTIME FAIL ZrO.inp RUNTIME FAIL Ar-12.inp RUNTIME FAIL Ar-13.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gpw-2-1 (127 of 185) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/DFTB/regtest (129 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.61 sec) He_1.inp -1.399307796698 OK ( 0.04 sec) He_2.inp -1.336212351224 OK ( 0.04 sec) He_3.inp -1.416270865184 OK ( 0.05 sec) He_4.inp -1.344280962964 OK ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.14 sec) F_2.inp -24.171954774816 OK ( 0.14 sec) F_3.inp -24.171954774816 OK ( 0.15 sec) F_4.inp -23.517790822115 OK ( 0.10 sec) F_5.inp -23.437623684262 OK ( 0.10 sec) U.inp -25598.253318868647 OK ( 13.49 sec) Ru.inp -15.9518066199 OK ( 6.67 sec) Ru_basis.inp -15.951806619855 OK ( 0.13 sec) Ru_conf.inp -15.9897774741 OK ( 10.14 sec) atom_1.inp -0.462506882641 OK ( 0.11 sec) atom_2.inp -0.356859139125 OK ( 0.11 sec) atom_3.inp -0.462506882641 OK ( 0.10 sec) atom_4.inp -0.146531730136 OK ( 0.12 sec) atom_5.inp -0.462506882641 OK ( 0.11 sec) atom_c1.inp -0.460470116001 OK ( 0.04 sec) atom_c2.inp -0.348633649362 OK ( 0.04 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.04 sec) atom_c5.inp -0.460470116001 OK ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046108 OK ( 0.80 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.07 sec) slater_5.inp 109583.1142107928 OK ( 0.07 sec) slater_6.inp 3762956.0607933039 OK ( 0.38 sec) slater_7.inp -2.8616551247 OK ( 1.62 sec) slater_8.inp -0.1875976021 OK ( 0.08 sec) slater_9.inp -525.7615443522 OK ( 0.50 sec) slater_10.inp -2.841058209720 OK ( 0.02 sec) Hg.inp -19601.624766751196 OK ( 7.31 sec) C.inp -37.799871796427 OK ( 0.64 sec) C_ADMM.inp -37.758721798836 OK ( 0.36 sec) C_tpss.inp -37.801438870459 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/ATOM/regtest-2 (96 of 185) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/xTB/regtest (130 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp RUNTIME FAIL h2o_ot_chol_diis_1.inp RUNTIME FAIL h2o_ot_lwdn_1.inp RUNTIME FAIL h2o_ot_lwdn_diis_1.inp RUNTIME FAIL o2_ot_chol_1.inp RUNTIME FAIL o2_ot_chol_diis_1.inp RUNTIME FAIL o2_ot_lwdn_1.inp RUNTIME FAIL o2_ot_lwdn_diis_1.inp RUNTIME FAIL h2o_ot_precond_2.inp RUNTIME FAIL h2o_ot_precond_3.inp RUNTIME FAIL h2o_ot_precond_5.inp RUNTIME FAIL h2o_ot_precond_6.inp RUNTIME FAIL h2o_ot_precond_7.inp RUNTIME FAIL h2o_ot_precond_8.inp RUNTIME FAIL h2o_ot_precond_10.inp RUNTIME FAIL h2o_ot_precond_11.inp RUNTIME FAIL no_ot_precond_2.inp RUNTIME FAIL no_ot_precond_3.inp RUNTIME FAIL no_ot_precond_5.inp RUNTIME FAIL no_ot_precond_6.inp RUNTIME FAIL no_ot_precond_7.inp RUNTIME FAIL no_ot_precond_8.inp RUNTIME FAIL no_ot_precond_10.inp RUNTIME FAIL no_ot_precond_11.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ot-refine-2 (126 of 185) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-4-1 (131 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp RUNTIME FAIL HeH-cdft-secant.inp RUNTIME FAIL HeH-cdft-broyden-bt1.inp RUNTIME FAIL HeH-cdft-broyden-bt2.inp RUNTIME FAIL HeH-cdft-broyden-bt1explicit.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-4-1 (131 of 185) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-4 (132 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp RUNTIME FAIL H2_tz2p_lri_diag.inp RUNTIME FAIL H2_tz2p_lri_ot.inp RUNTIME FAIL O2_opt_lribas.inp RUNTIME FAIL O2_opt_lribas_contract.inp RUNTIME FAIL O2_debug_ints.inp - RUNTIME FAIL H2O_lri_stress.inp RUNTIME FAIL H2O_lri_inv_autoselect.inp RUNTIME FAIL H2O_lri_shg.inp RUNTIME FAIL H2O_lri_molopt.inp RUNTIME FAIL H2O_lri_ppl.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-lrigpw (97 of 185) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-1-1 (133 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/ATOM/regtest-1 Ac.inp -24338.791030113953 OK ( 0.17 sec) Ag.inp -5315.691187428914 OK ( 1.19 sec) Al.inp -242.815232497788 OK ( 0.69 sec) Am.inp -30427.792798442024 OK ( 1.57 sec) Ar.inp -526.694446799818 OK ( 0.52 sec) As.inp -2260.822276847683 OK ( 1.03 sec) At.inp -21838.167125322674 OK ( 0.12 sec) Au.inp -19017.203789897958 OK ( 0.35 sec) Ba.inp -8135.267022793084 OK ( 0.29 sec) Be.inp -12.028666750855 OK ( 0.08 sec) Bi.inp -21538.492056252628 OK ( 1.78 sec) B.inp -24.642996122822 OK ( 0.77 sec) Bk.inp -29092.102935137129 OK ( 0.65 sec) Br.inp -2573.230344502086 OK ( 0.10 sec) Ca.inp -36.624348718726 OK ( 0.12 sec) Cd.inp -4755.162250522528 OK ( 0.05 sec) Ce.inp -7580.953295739564 OK ( 0.40 sec) Cf.inp -32945.088998310341 OK ( 0.28 sec) C.inp -37.800453482379 OK ( 0.62 sec) Cl.inp -12.014421996940 OK ( 0.10 sec) Cm.inp -32145.587504854808 OK ( 0.25 sec) Co.inp -1380.064008932946 OK ( 0.54 sec) Cr.inp -1048.280115347612 OK ( 0.62 sec) Cs.inp -7783.852858866980 OK ( 1.03 sec) Cu.inp -1660.947580362262 OK ( 1.17 sec) Dy.inp -12424.359254432282 OK ( 0.83 sec) Er.inp -13365.376348109563 OK ( 0.68 sec) Es.inp -28975.418149043038 OK ( 0.04 sec) Eu.inp -11038.900942216123 OK ( 0.77 sec) Fe.inp -1269.185907354047 OK ( 0.07 sec) F.inp -24.155930244393 OK ( 0.09 sec) Fm.inp -31274.345815344714 OK ( 0.66 sec) Fr.inp -24256.533496930424 OK ( 0.73 sec) Ga.inp -141.305136524845 OK ( 0.16 sec) Gd.inp -10382.687670791551 OK ( 0.41 sec) Ge.inp -2076.605271023547 OK ( 1.21 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084743 OK ( 0.31 sec) Hg.inp -18489.969415112228 OK ( 1.63 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656413 OK ( 0.77 sec) I.inp -6277.337937891356 OK ( 0.04 sec) In.inp -5742.002592064518 OK ( 0.95 sec) Ir.inp -16809.392853649297 OK ( 1.17 sec) K.inp -599.894767798057 OK ( 0.04 sec) Kr.inp -1202.238539503364 OK ( 0.22 sec) La.inp -8907.178393447974 OK ( 0.23 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558659 OK ( 0.42 sec) Lu.inp -13847.754838319994 OK ( 0.25 sec) Md.inp -32034.920390459138 OK ( 0.42 sec) Mg.inp -199.838235999810 OK ( 0.05 sec) Mn.inp -1148.426745992362 OK ( 0.52 sec) Mo.inp -7.280764062212 OK ( 0.13 sec) Na.inp -162.164361900050 OK ( 1.40 sec) Nb.inp -3788.706944734592 OK ( 0.37 sec) Nd.inp -9285.360557295486 OK ( 1.17 sec) Ne.inp -128.741292431383 OK ( 1.01 sec) Ni.inp -1507.584369129007 OK ( 0.94 sec) N.inp -54.324392743876 OK ( 0.21 sec) No.inp -32781.062987846926 OK ( 0.26 sec) Np.inp -26324.227023421801 OK ( 0.25 sec) O.inp -74.916452218172 OK ( 0.18 sec) Os.inp -16293.593739778893 OK ( 0.58 sec) Pa.inp -25009.637645804214 OK ( 0.61 sec) Pb.inp -19523.620036653538 OK ( 1.16 sec) Pd.inp -4937.941493761913 OK ( 1.23 sec) P.inp -341.025422074613 OK ( 1.73 sec) Pm.inp -9651.249736044885 OK ( 0.72 sec) Po.inp -20670.502303047509 OK ( 0.61 sec) Pr.inp -8895.969300207909 OK ( 0.37 sec) Pt.inp -16995.855824396458 OK ( 0.33 sec) Pu.inp -27028.459891878851 OK ( 1.35 sec) Ra.inp -14723.104398983745 OK ( 0.16 sec) Rb.inp -2936.319637163685 OK ( 0.67 sec) Re.inp -15779.783125021453 OK ( 0.30 sec) Rh.inp -4682.991529519679 OK ( 0.14 sec) Rn.inp -21819.776384259403 OK ( 1.16 sec) Ru.inp -4438.882360361491 OK ( 0.62 sec) Sb.inp -6310.230407621433 OK ( 0.49 sec) Sc.inp -758.665287388328 OK ( 0.41 sec) Se.inp -2401.120959563852 OK ( 0.87 sec) Si.inp -289.360567005379 OK ( 0.61 sec) S.inp -398.093297681921 OK ( 0.62 sec) Sm.inp -10038.122558654826 OK ( 1.25 sec) Sn.inp -6019.814831869667 OK ( 0.63 sec) Sr.inp -3129.388218546496 OK ( 0.47 sec) Ta.inp -14795.474901677411 OK ( 0.74 sec) Tb.inp -11229.649115708400 OK ( 0.41 sec) Tc.inp -4206.714144398890 OK ( 0.29 sec) Te.inp -6614.277191170423 OK ( 0.98 sec) Th.inp -24362.665311389988 OK ( 1.15 sec) Ti.inp -849.069869775763 OK ( 0.78 sec) Tl.inp -18964.980392422698 OK ( 0.35 sec) Tm.inp -12943.673231341221 OK ( 1.30 sec) U.inp -25598.130377186106 OK ( 1.64 sec) V.inp -941.660675122608 OK ( 0.17 sec) W.inp -15283.018032218397 OK ( 0.78 sec) Xe.inp -5307.534782330821 OK ( 0.39 sec) Yb.inp -13395.794054369198 OK ( 0.37 sec) Y.inp -3333.557345854187 OK ( 0.30 sec) Zn.inp -1699.535304184785 OK ( 0.13 sec) Zr.inp -3536.662607697579 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/ATOM/regtest-1 (51 of 185) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-chi-1 (134 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp RUNTIME FAIL H2O-chi-gpw-2.inp RUNTIME FAIL O2-uks-chi-gpw-1.inp RUNTIME FAIL O2-uks-chi-gpw-2.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-chi-1 (134 of 185) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-14 (135 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp RUNTIME FAIL dftd2_t1.inp RUNTIME FAIL dftd2_t2.inp RUNTIME FAIL dftd2_t3.inp RUNTIME FAIL dftd2_t4.inp RUNTIME FAIL dftd3_t1.inp RUNTIME FAIL dftd3_t2.inp RUNTIME FAIL dftd3_t3.inp RUNTIME FAIL dftd3src1.inp RUNTIME FAIL dftd3src2.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-dft-vdw-corr-1 (128 of 185) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-10 (136 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp RUNTIME FAIL 2H2O_dpa_2.inp RUNTIME FAIL 2H2O_dpa_3.inp RUNTIME FAIL 2H2O_dpa_4.inp RUNTIME FAIL 2H2O_dpa_5.inp RUNTIME FAIL 2H2O_dpa_6.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-lrigpw-2 (98 of 185) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ot-refine (137 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.13 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.13 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.13 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 0.12 sec) epc_1.inp -4.07357205844602 OK ( 0.20 sec) epc_2.inp -4.07355023693330 OK ( 0.09 sec) epc_3.inp -4.10500910796088 OK ( 0.22 sec) epc_4.inp -4.07358020377115 OK ( 0.33 sec) fdeb_1.inp - OK ( 1.65 sec) fdeb_2.inp - OK ( 1.66 sec) fdeb_3.inp - OK ( 1.04 sec) fdeb_4.inp - OK ( 2.44 sec) fdeb_5.inp - OK ( 1.05 sec) fdeb_6.inp - OK ( 2.47 sec) fdeb_7.inp - OK ( 4.01 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/DFTB/regtest (129 of 185) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-1 (138 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 4.83 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 4.88 sec) water_3_dist.inp -0.146090953012E-03 OK ( 4.96 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.61 sec) water_hbonds_dist.inp 0.757996144599E-04 OK ( 4.84 sec) ethene.inp 0.300193181240E-02 OK ( 0.52 sec) butane.inp 0.465913117368E-01 OK ( 2.06 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.83 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.83 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.96 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.82 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.82 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.85 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.88 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.73 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.29 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.88 sec) h2po4.inp -0.793833783008E+01 OK ( 1.61 sec) multi_psf.inp -0.379512460146E+01 OK ( 3.84 sec) multi_frag.inp -0.417322869047E+01 OK ( 8.36 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 7.11 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.16 sec) water_intern.inp 0.326709021725E-02 OK ( 0.08 sec) argon_msst.inp 0.400621469682E+03 OK ( 0.22 sec) argon_msst_damped.inp 0.393987889380E+03 OK ( 0.22 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-1-2 (109 of 185) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/SE/regtest_2 (139 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.26 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.25 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.25 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.24 sec) epc_1.inp -5.77019903377017 OK ( 0.33 sec) epc_2.inp -5.77017237051011 OK ( 0.22 sec) epc_3.inp -5.77019903377017 OK ( 0.32 sec) epc_4.inp -5.77021119370205 OK ( 0.48 sec) fdeb_1.inp - OK ( 1.80 sec) fdeb_2.inp - OK ( 1.87 sec) fdeb_3.inp - OK ( 1.26 sec) fdeb_4.inp - OK ( 2.57 sec) fdeb_5.inp - OK ( 1.24 sec) fdeb_6.inp - OK ( 2.62 sec) fdeb_7.inp - OK ( 4.27 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/xTB/regtest (130 of 185) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gapw-2 (140 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/LIBTEST test_01.inp - OK ( 9.96 sec) test_02.inp - OK ( 5.13 sec) test_pw.inp - OK ( 0.89 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 0.01 sec) test_pw_05.inp - OK ( 0.03 sec) test_cp_fm_gemm_01.inp - OK ( 1.53 sec) test_cp_fm_gemm_02.inp - OK ( 1.15 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.11 sec) dbcsr_multistack.inp - OK ( 0.50 sec) dbcsr_types.inp - OK ( 0.44 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 1.73 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 1.67 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 1.52 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 1.54 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 1.47 sec) dbcsr_types_01.inp 272584373.29241341 OK ( 0.42 sec) dbcsr_types_02.inp 272584373.29241341 OK ( 0.44 sec) dbcsr_types_03.inp 272584373.29241341 OK ( 0.42 sec) dbcsr_types_04.inp 272584373.29241341 OK ( 0.41 sec) dbcsr_types_05.inp 272584373.29241341 OK ( 0.39 sec) dbcsr_io_1.inp - OK ( 0.13 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 9.91 sec) test_eri_mme_accuracy.inp - OK ( 4.81 sec) test_eri_mme_accuracy_longrange.inp - OK ( 5.05 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 4.86 sec) test_eri_mme_performance.inp - OK ( 5.97 sec) test_minimax.inp - OK ( 0.96 sec) test_shg_integrals_01.inp - OK ( 5.48 sec) test_shg_integrals_02.inp - OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/LIBTEST (101 of 185) done in 80.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-1 water-noconstraint.inp RUNTIME FAIL water-cdft-1.inp RUNTIME FAIL water-cdft-2.inp RUNTIME FAIL water-cdft-3.inp RUNTIME FAIL water-cdft-4.inp RUNTIME FAIL water-cdft-5.inp RUNTIME FAIL water-cdft-6.inp RUNTIME FAIL water-cdft-9.inp RUNTIME FAIL water-cdft-7.inp RUNTIME FAIL water-cdft-8.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-1 (138 of 185) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-2-erf (141 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-md-lgvregion (142 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.49 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.52 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.50 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.48 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.47 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.48 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.49 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.49 sec) fixed_points.inp 17.200199874623511 OK ( 0.02 sec) mtd_test0.inp -0.752844452904E-02 OK ( 9.29 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 9.10 sec) mtd_test0_cuthill.inp -0.876148634765E-02 OK ( 9.27 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 9.38 sec) mtd_test0_cuthillslow.inp -0.980794744891E-02 OK ( 9.29 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-15 (113 of 185) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-2-swave (143 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp RUNTIME FAIL h2o_ot_refine_2.inp RUNTIME FAIL h2o_ot_refine_diis_1.inp RUNTIME FAIL h2o_ot_refine_diis_2.inp RUNTIME FAIL o2_ot_refine_1.inp RUNTIME FAIL o2_ot_refine_2.inp RUNTIME FAIL o2_ot_refine_diis_1.inp RUNTIME FAIL o2_ot_refine_diis_2.inp RUNTIME FAIL ethylene_l1_loc.inp RUNTIME FAIL o2_ot_refine_roks.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ot-refine (137 of 185) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-8 (144 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-md-lgvregion langevin_regions-1.inp RUNTIME FAIL langevin_regions-2.inp RUNTIME FAIL langevin_regions-3.inp RUNTIME FAIL langevin_regions-4.inp RUNTIME FAIL langevin_regions-5.inp RUNTIME FAIL langevin_regions-6.inp RUNTIME FAIL langevin_regions-7.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-md-lgvregion (142 of 185) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-2 (145 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.32 sec) pot_input.inp 0.427871243040E-01 OK ( 0.07 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.10 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.10 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.10 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.09 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.09 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.09 sec) gmax.inp -0.108299222629E+01 OK ( 0.22 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.16 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.48 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.49 sec) argon.inp -0.211229963864E+00 OK ( 1.15 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.17 sec) water_1.inp 0.374760458659E-02 OK ( 2.21 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.26 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.26 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.24 sec) water_2.inp 0.268336530288E-02 OK ( 2.09 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 2.05 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-1-1 (133 of 185) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-almo-eda (146 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-almo-eda almo-eda-x.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-almo-eda (146 of 185) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-gauss (147 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gapw-2 Li-ROKS.inp RUNTIME FAIL NO2-ROKS.inp RUNTIME FAIL C-levelshift.inp RUNTIME FAIL H2-pbe-restart-run.inp RUNTIME FAIL H2-pbe-restart-rerun.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-gapw-2 (140 of 185) done in 8.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.67 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420359 OK ( 0.68 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 1.01 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310654 OK ( 0.95 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672458 OK ( 1.06 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742051 OK ( 1.04 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 1.34 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839652 OK ( 1.34 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699365 OK ( 1.44 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934863 OK ( 1.44 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 1.00 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410247 OK ( 1.00 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843870 OK ( 1.07 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997892 OK ( 1.04 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055621 OK ( 1.38 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735395 OK ( 1.35 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106204 OK ( 1.44 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522744 OK ( 1.43 sec) UO2-switch2binary_restart-1.inp -77.426302152735076 OK ( 1.22 sec) UO2-switch2binary_restart-2.inp -77.379440574248093 OK ( 1.20 sec) UO2-switch2binary_restart-3.inp -77.372160495540015 OK ( 1.14 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763408 OK ( 1.51 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559485 OK ( 1.36 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520966 OK ( 1.81 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293475 OK ( 1.98 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617155 OK ( 3.38 sec) UO2-2x2x2-genpot_units.inp -77.461096432231230 OK ( 1.69 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232709 OK ( 1.02 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309741 OK ( 1.23 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722501 OK ( 1.36 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219398 OK ( 1.66 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455232 OK ( 0.94 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101376 OK ( 1.19 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618170 OK ( 1.33 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460349 OK ( 1.62 sec) UO2-2x2x2-cascade-1.inp -77.223324647986914 OK ( 6.42 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455232 OK ( 0.98 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115150 OK ( 1.34 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089724 OK ( 0.96 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 0.99 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 1.40 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972994 OK ( 0.99 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232709 OK ( 0.96 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377340 OK ( 1.36 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543786 OK ( 0.99 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.98 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915095 OK ( 1.35 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499274 OK ( 0.98 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070424 OK ( 1.53 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067383 OK ( 0.88 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070907 OK ( 0.90 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827844701 OK ( 4.06 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851466 OK ( 0.64 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855189 OK ( 0.71 sec) UO2-4x4x4-fixd.inp -619.588154772225380 OK ( 2.17 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 3.29 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 3.33 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 4.37 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 2.62 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-7-2 (57 of 185) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest-3-3 (148 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-epr-2 (149 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-epr-2 NO2-EPR-1.inp RUNTIME FAIL NO2-EPR-2.inp RUNTIME FAIL NO2-EPR-3.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-epr-2 (149 of 185) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ot-1-vib (150 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest-3-3 wfn_ex1.inp RUNTIME FAIL wfn_ex2.inp RUNTIME FAIL wfn_ex3.inp RUNTIME FAIL wfn_ex4.inp RUNTIME FAIL H2O-4.inp RUNTIME FAIL LiH.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest-3-3 (148 of 185) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-all-electron (151 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-2 HeH-noconstraint.inp RUNTIME FAIL He+-noconstraint.inp RUNTIME FAIL H-noconstraint.inp RUNTIME FAIL HeH-cdft-1.inp RUNTIME FAIL HeH-cdft-2.inp RUNTIME FAIL HeH-cdft-3.inp RUNTIME FAIL HeH-cdft-4.inp RUNTIME FAIL HeH-cdft-9.inp RUNTIME FAIL HeH-cdft-5.inp RUNTIME FAIL HeH-cdft-6.inp RUNTIME FAIL HeH-cdft-7.inp RUNTIME FAIL HeH-cdft-8.inp RUNTIME FAIL HeH-cdft-10.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-2 (145 of 185) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/FARMING/regtest-1 (152 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp RUNTIME FAIL H2O-VIB-MS-INT-2.inp RUNTIME FAIL vib-mixed.inp RUNTIME FAIL dip-mixed.inp RUNTIME FAIL vib-int-mixed.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ot-1-vib (150 of 185) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/FE/regtest-1 (153 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.32 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.66 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.40 sec) silicon_cluster_4.inp -14.5520435455 OK ( 1.30 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.42 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.64 sec) al2o3.inp -0.281494799779E+03 OK ( 1.85 sec) al2o3-res.inp -0.281518554272E+03 OK ( 6.18 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.75 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.81 sec) nh3_dist.inp -0.609068776607E+00 OK ( 1.00 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 1.15 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.28 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.32 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.32 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.14 sec) NaCl.inp -0.754271873807E+02 OK ( 1.48 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 1.75 sec) water_2_TS.inp -0.0007023080 OK ( 17.55 sec) water_2_TS_CG.inp -0.0034700359 OK ( 40.75 sec) argon.inp -0.0001787063 OK ( 2.42 sec) 2d_pot.inp -0.3565466437 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.86 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.83 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.87 sec) agpt.inp -0.292077327941E+01 OK ( 1.02 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.24 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.10 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.10 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-3 (92 of 185) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-9 (154 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-all-electron H2O-xrd.inp RUNTIME FAIL H2O-rhotot-cube.inp RUNTIME FAIL NO2-rhotot-cube.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-all-electron (151 of 185) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ot-refine-3 (155 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.16 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.63 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.33 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.45 sec) argon-gle_r.inp -0.170320310332E+00 OK ( 1.44 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 7.61 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.03 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.04 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.04 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.04 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.04 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.04 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.04 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.04 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.04 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-14 (135 of 185) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-11 (156 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-gauss (147 of 185) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-rtp-1 (157 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp RUNTIME FAIL h2o_ot_poly_on_the_fly_l1.inp RUNTIME FAIL o2_ot_lwdn_on_the_fly_l1.inp RUNTIME FAIL o2_ot_poly_on_the_fly_l1.inp RUNTIME FAIL h2o_ot_refine_3.inp RUNTIME FAIL h2o_ot_refine_4.inp RUNTIME FAIL o2_ot_refine_3.inp RUNTIME FAIL o2_ot_refine_4.inp RUNTIME FAIL h2o_ot_precond_1.inp RUNTIME FAIL h2o_ot_precond_2.inp RUNTIME FAIL h2o_ot_precond_3.inp RUNTIME FAIL h2o_ot_precond_4.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-ot-refine-3 (155 of 185) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-13 (158 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-rtp-1 H2plus-rtp.inp RUNTIME FAIL H2plus-rtp-1.inp RUNTIME FAIL H2-rtp.inp RUNTIME FAIL H2-emd.inp RUNTIME FAIL H2plus-emd-1.inp RUNTIME FAIL H2plus-emd.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-rtp-1 (157 of 185) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nmr-3 (159 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp RUNTIME FAIL h2o-nmr-nics-1.inp RUNTIME FAIL no-gapw-nics.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nmr-3 (159 of 185) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/NEB/regtest-2 (160 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.18 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.20 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.18 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.21 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.23 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.20 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.73 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.68 sec) nh3-meta-2.inp 0.646119453300E-02 OK ( 1.65 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.71 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 3.15 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 2.24 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 2.23 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.42 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 2.29 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 2.31 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 2.33 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-10 (136 of 185) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-3-1 (161 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp RUNTIME FAIL HeH-cdft-state-1.inp RUNTIME FAIL HeH-cdft-state-2-reversed.inp RUNTIME FAIL HeH-mixed-cdft-reversed-1.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-cdft-3-1 (161 of 185) done in 3.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.23 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.36 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.34 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.27 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.02 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.26 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.13 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.25 sec) Si_tersoff_qmmm.inp -3418.06809308964966 OK ( 12.96 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/SE/regtest_2 (139 of 185) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-mom-1 (162 of 185) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/NEB/regtest-1 (163 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.56 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.55 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.56 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.56 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.59 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.55 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.59 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.55 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.58 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.54 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.59 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.60 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-11 (156 of 185) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-pao-3 (164 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 1.05 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.58 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.55 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 1.04 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.75 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.61 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 1.01 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.63 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.55 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.69 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.62 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.68 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-9 (154 of 185) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/optimize_input/regtest-1 (165 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-mom-1 h2o_pbe_gs.inp RUNTIME FAIL h2o_pbe_mom_s1.inp RUNTIME FAIL h2o_pbe_mom_s2.inp RUNTIME FAIL h2o_pbe_mom_s3.inp RUNTIME FAIL h2o_pbe_t1.inp RUNTIME FAIL h2o_pbe_mom_t2.inp RUNTIME FAIL h2o_pbe_mom_t3.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-mom-1 (162 of 185) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-spin-spin-1 (166 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.56 sec) farming-2.inp - OK ( 1.53 sec) farming-3.inp - OK ( 1.56 sec) farming-4.inp - OK ( 1.58 sec) farming-5.inp - OK ( 1.93 sec) farming-6.inp - OK ( 1.52 sec) farming-7.inp - OK ( 1.54 sec) farming-8.inp - OK ( 1.69 sec) farming-9.inp - OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/FARMING/regtest-1 (152 of 185) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-properties/resp (167 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.69 sec) TNF2_OPLS.inp -0.0322667243 OK ( 1.06 sec) H+.inp 0.016349647995117 OK ( 1.74 sec) ef.inp 0.000237442973528 OK ( 0.04 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.55 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.20 sec) multipole_charge.inp -15.287642442896619 OK ( 0.13 sec) multipole_charge_check.inp -15.287641646632435 OK ( 0.11 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.02 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.02 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.03 sec) multipole_zero.inp 0.113890035603409 OK ( 0.03 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.96 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 4.45 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 3.12 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 8.17 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 4.88 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 4.04 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 25.60 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104788 OK ( 16.35 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.57 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.97 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-1-3 (110 of 185) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nmr-2 (168 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260920 OK ( 7.51 sec) 2gly_IT-NEB-CV.inp -1.78745287534024 OK ( 9.85 sec) 2gly_IT-NEB-CV-res.inp -1.79824935525405 OK ( 4.23 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294881666 OK ( 21.19 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84464138142408 OK ( 18.74 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/NEB/regtest-4 (124 of 185) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest-3-1 (169 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nmr-2 He_nmr_full.inp RUNTIME FAIL he2_bug_disp.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nmr-2 (168 of 185) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-field (170 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.12 sec) driver.inp 0.1072347063760515E+03 OK ( 0.45 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 0.85 sec) driver-stride.inp 0.1072343388958499E+03 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/optimize_input/regtest-1 (165 of 185) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/FE/regtest-3 (171 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - RUNTIME FAIL ch4-gapw-issc-2.inp RUNTIME FAIL no-gapw-issc-1.inp RUNTIME FAIL nh3-issc-op-1.inp RUNTIME FAIL ch4-gapw-issc-pso-1.inp RUNTIME FAIL he-polar-1.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-spin-spin-1 (166 of 185) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-optbas (172 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp RUNTIME FAIL CH3OH_periodic.inp RUNTIME FAIL graphite.inp RUNTIME FAIL CH3OH_periodic_repeat.inp RUNTIME FAIL graphite_REPEAT.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-properties/resp (167 of 185) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-linearscaling (173 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-pao-3 He_ref.inp RUNTIME FAIL He_pao_initguess_exp.inp RUNTIME FAIL He_pao_initguess_fock.inp RUNTIME FAIL He_pao_initguess_rotinv.inp RUNTIME FAIL He_pao_initguess_gth.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-pao-3 (164 of 185) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SWARM/regtest-glbopt-1 (174 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest-3-1 H2O-MNDO-2.inp RUNTIME FAIL H-0.inp RUNTIME FAIL H2-0.inp RUNTIME FAIL H2.inp RUNTIME FAIL H2O-MNDO.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SE/regtest-3-1 (169 of 185) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/TAMC/regtest (175 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-optbas H2O-ref.inp RUNTIME FAIL opt-1.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-optbas (172 of 185) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS (176 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/TAMC/regtest dimer.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/TAMC/regtest (175 of 185) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/NEB/regtest-3 (177 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-linearscaling test-shrt.inp - RUNTIME FAIL w3-filter.inp RUNTIME FAIL w3-filter-2.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-linearscaling (173 of 185) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-lsroks (178 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-field efield.inp - OK ( 0.51 sec) dfield.inp - OK ( 0.26 sec) efield_md.inp 0.374760458659E-02 OK ( 1.97 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-field (170 of 185) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-lrigpw (179 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-lsroks O2.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-lsroks (178 of 185) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/FE/regtest-2 (180 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.39 sec) LJ10_minhop_2.inp -0.28421848E-01 OK ( 0.24 sec) LJ10_mincrawl_1.inp -0.28422127E-01 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/SWARM/regtest-glbopt-1 (174 of 185) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sto (181 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS C.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS (176 of 185) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-dm-ls-scf-4 (182 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sto H2O_t1.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-sto (181 of 185) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-almo-trustr (183 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-almo-trustr BN-cg.inp RUNTIME FAIL FHchain-dogleg.inp RUNTIME FAIL water-ionic-md-cauchy.inp RUNTIME FAIL ice-block-diag-trustr.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-almo-trustr (183 of 185) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nlmo (184 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521129396 OK ( 1.03 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408328613 OK ( 0.98 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429053 OK ( 1.00 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743872 OK ( 1.01 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860732480 OK ( 1.05 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723141 OK ( 1.04 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951300649 OK ( 1.05 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786989874 OK ( 1.05 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967973300 OK ( 1.04 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135887319 OK ( 1.07 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144759367 OK ( 1.12 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635715764 OK ( 1.15 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531197 OK ( 1.19 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103490552 OK ( 1.31 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616097 OK ( 1.53 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601244 OK ( 2.01 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462798298 OK ( 11.50 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-2-swave (143 of 185) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-gal19 (185 of 185) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nlmo pipek_C6H6.inp RUNTIME FAIL Si-nlmos.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-nlmo (184 of 185) done in 2.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 3.10 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 3.12 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/NEB/regtest-3 (177 of 185) done in 8.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 3.00 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 4.82 sec) JAC_distr.inp -0.123353543684E+03 OK ( 46.44 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 1.26 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.38 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 3.39 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.85 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 4.38 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.90 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.36 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.21 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.32 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.34 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.67 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 5.07 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 5.01 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 4.84 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 4.89 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 4.81 sec) cubane_15.inp 0.1143720633 OK ( 2.13 sec) cubane_0.inp 0.1143720633 OK ( 2.15 sec) cf_genpot_debug.inp - OK ( 0.66 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 7.44 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 4.85 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.80 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.11 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.11 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.10 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 1.17 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 1.18 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 1.13 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 1.19 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-6 (83 of 185) done in 133.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775253 OK ( 3.82 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 4.10 sec) 2gly_EB-NEB.inp 49.32408422891447 OK ( 3.92 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 3.14 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/NEB/regtest-1 (163 of 185) done in 18.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 18.36 sec) check_ex_14.inp 0.005020140884419 OK ( 0.11 sec) test_ex_14.inp 0.005020140884419 OK ( 0.11 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.13 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-13 (158 of 185) done in 23.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097327 OK ( 7.67 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-lrigpw (179 of 185) done in 9.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644795370 OK ( 1.02 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061194752 OK ( 1.04 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560860539 OK ( 1.03 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633006 OK ( 1.03 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229219 OK ( 1.04 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696652391 OK ( 1.05 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682583390 OK ( 1.05 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166177298 OK ( 1.05 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069124779 OK ( 1.05 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474163768 OK ( 1.08 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554066 OK ( 1.11 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023092267 OK ( 1.21 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456137750 OK ( 1.53 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018772544 OK ( 4.52 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925145250 OK ( 4.46 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718380872 OK ( 4.91 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630216 OK ( 6.12 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-2-erf (141 of 185) done in 42.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171474 OK ( 3.72 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-gal19 (185 of 185) done in 5.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 8.92 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/FE/regtest-2 (180 of 185) done in 10.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604437 OK ( 4.44 sec) 2gly_DIIS-NEB.inp -2.62726002520186 OK ( 3.23 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460281 OK ( 2.36 sec) 2gly_DIIS-SD-2.inp -1.06490775790870 OK ( 3.13 sec) 2gly_DIIS-DNEB.inp -1.91989337360981 OK ( 3.11 sec) 2gly_DIIS-SM.inp 1.75820641299369 OK ( 2.82 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/NEB/regtest-2 (160 of 185) done in 22.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 7.00 sec) G87_2.inp -0.145433971013E+01 OK ( 6.90 sec) G96.inp -0.136974966200E+01 OK ( 7.02 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 7.07 sec) water.inp -0.217671791224E-04 OK ( 3.01 sec) water_vel.inp 0.326955141886E-03 OK ( 2.87 sec) water_2.inp 0.210987116850E-02 OK ( 2.30 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-8 (144 of 185) done in 40.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.67 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 1.29 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.63 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.20 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.21 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.20 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.20 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.20 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.64 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.22 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.62 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.23 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.22 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.64 sec) water_IPBV.inp -0.774426618559E+01 OK ( 1.62 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 1.43 sec) sod.inp 0.119421504330E+02 OK ( 0.30 sec) sod2.inp 0.119421504330E+02 OK ( 0.28 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 2.09 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 2.17 sec) nacl_wat.inp -0.911029622425E+01 OK ( 6.59 sec) H2O-ST_debug.inp 0.0000019818 OK ( 15.33 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.83 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.83 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 19.20 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 19.05 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 3.14 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-2 (117 of 185) done in 90.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 8.99 sec) crys_per_qmmm_anal.inp -0.03306937253909 OK ( 8.40 sec) crys_per_qmmm_spln.inp -0.03306936689208 OK ( 8.89 sec) crys_per_qmmm_none.inp -0.08375440741159 OK ( 5.35 sec) acn-qmmm-re.inp -14.78512402428330 OK ( 3.53 sec) acn-conn-1.inp -291.98859134045443 OK ( 12.48 sec) wat_nacl.inp -16.691503876247427 OK ( 12.16 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-4 (132 of 185) done in 63.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.77 sec) mol.inp -0.713831957463E+02 OK ( 44.98 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.45 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.46 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.06 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.08 sec) water_3_fdbg.inp -348.94150458005089 OK ( 1.95 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 2.17 sec) water_3_full.inp -12.8190719912 OK ( 1.19 sec) water_3_full_num.inp -12.8190719693 OK ( 1.21 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 6.17 sec) water_3_walls.inp -0.127764135533E+02 OK ( 6.14 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 6.06 sec) zwitt.inp -0.336338875788E+02 OK ( 5.72 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 16.71 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 16.37 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 16.68 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 17.90 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/SE/regtest (56 of 185) done in 152.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 9.54 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 5.97 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/FE/regtest-3 (171 of 185) done in 17.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 4.89 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 4.91 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.20 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.20 sec) water_massive.inp -0.643671130135E+01 OK ( 1.71 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 5.24 sec) acn-3.inp - OK ( 1.11 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.28 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.24 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.28 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.24 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.29 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.75 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 2.81 sec) test_pair.inp -0.138093943980071 OK ( 0.20 sec) test_ub1.inp 3.217393655177664 OK ( 0.02 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 2.01 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 4.75 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 4.80 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 4.90 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.26 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.27 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.77 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.76 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 4.95 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 4.79 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 3.51 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 3.43 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 3.33 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 3.44 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 3.46 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 4.82 sec) interface.inp -0.582242994901E+00 OK ( 0.16 sec) interface-2.inp - OK ( 0.14 sec) mfi_geo.inp 0.1229559807 OK ( 1.60 sec) mfi_geo2.inp 0.0119785072 OK ( 2.91 sec) mfi_geo3.inp 0.0000039863 OK ( 3.94 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.75 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.77 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.81 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.80 sec) argon_opt_cell.inp -0.1961397852 OK ( 20.47 sec) argon_opt_cell_ks.inp -0.1951755514 OK ( 15.51 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.63 sec) Si_tersoff.inp -4.9278652447 OK ( 3.51 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 1.43 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 1.16 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.45 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.48 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-12 (48 of 185) done in 155.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 14.38 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 14.15 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 9.96 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/FE/regtest-1 (153 of 185) done in 41.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp RUNTIME FAIL H2O-dft-ls-NEWTONSCHULZ.inp RUNTIME FAIL H2O-dft-ls-PROOT3.inp RUNTIME FAIL H2O-dft-ls-PROOT4.inp RUNTIME FAIL H2O-dft-ls-PROOT5.inp RUNTIME FAIL H2O-dft-ls-NEWTONSCHULZ3.inp RUNTIME FAIL H2O-dft-ls-NEWTONSCHULZ4.inp RUNTIME FAIL H2O-dft-ls-NEWTONSCHULZ5.inp RUNTIME FAIL H2O-dft-ls-NEWTONSCHULZ6.inp RUNTIME FAIL H2O-dft-ls-NEWTONSCHULZ7.inp RUNTIME FAIL H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp RUNTIME FAIL H2O-dft-ls-SUBMATRIX-NS.inp RUNTIME FAIL H2O-dft-ls-SUBMATRIX-NS3.inp RUNTIME FAIL H2O-dft-ls-SUBMATRIX-DIRECT.inp RUNTIME FAIL H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp RUNTIME FAIL H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QS/regtest-dm-ls-scf-4 (182 of 185) done in 18.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.29 sec) wat_freq_norot.inp 1736.710173 OK ( 0.29 sec) wat_freq_freeze.inp -37.593284 OK ( 0.16 sec) wat_mode_sel.inp - OK ( 0.14 sec) wat_mode_sel_range.inp - OK ( 0.15 sec) wat_md_vib_init.inp 167.336 OK ( 0.10 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.59 sec) N3dye_geoopt.inp 0.5616272352 OK ( 81.19 sec) N3dye_vib_bfgs.inp 1503.827872 OK ( 18.54 sec) N3dye_vib_bfgs2.inp 1721.151830 OK ( 6.26 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 6.80 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 5.00 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.67 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 4.63 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-5-vib (102 of 185) done in 131.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 44.12 sec) JAC_us.inp -0.123302841454E+03 OK ( 44.63 sec) JAC_gen.inp -0.125331681881E+03 OK ( 45.69 sec) arginine.inp 0.109450724370E+00 OK ( 0.58 sec) arginine0.inp 0.115267385339E+00 OK ( 0.45 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.45 sec) water_reord.inp 0.183700943310E-02 OK ( 4.87 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.64 sec) liquid.inp -0.857747949868E+02 OK ( 2.50 sec) wat125.inp -0.201482786158E+01 OK ( 0.94 sec) wat125_Tanneal.inp 125.767 OK ( 0.84 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.83 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.79 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.09 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.09 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.38 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.89 sec) acn-2.inp - OK ( 0.72 sec) H2OFe-5_75-2.inp - OK ( 0.88 sec) I3.inp 0.130398739829E+02 OK ( 0.23 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-5 (67 of 185) done in 160.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976287 OK ( 23.24 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976296 OK ( 25.07 sec) Cu-H2-qmmm-image-2.inp -1.15440438005072 OK ( 22.89 sec) Cu-H2-qmmm-image-3.inp -1.11673069976314 OK ( 29.00 sec) Cu-H2-qmmm-image-4.inp -1.11520145054555 OK ( 5.69 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-image (123 of 185) done in 109.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.27 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 81.32 sec) deca_cg.inp -0.710872118265616 OK ( 1.78 sec) deca_sc.inp -0.252779471272459 OK ( 3.48 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.14 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.37 sec) nacl_cg.inp -160.303854183949824 OK ( 9.11 sec) nacl_sc.inp -160.303854183861290 OK ( 21.61 sec) quartz_cg.inp 0.110910625643E+02 OK ( 25.83 sec) quartz_sc.inp 0.110910625668E+02 OK ( 19.94 sec) flibe.inp -0.117512040363E+01 OK ( 0.24 sec) fli_small1.inp 1.310083443876858 OK ( 0.06 sec) fli_small2.inp -0.280532103030175 OK ( 0.06 sec) fli_small3.inp -0.204261021617205 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-pol (82 of 185) done in 169.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp RUNTIME FAIL C4H10-qmmm-gauss-1.inp -27.99615935897755 OK ( 3.88 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 3.78 sec) C4H10-qmmm-gauss-3.inp -16.28646466174762 OK ( 7.21 sec) C4H10-qmmm-gauss-4.inp -14.20640099562822 OK ( 7.49 sec) C4H10-qmmm-gauss-5.inp -14.20640099562847 OK ( 7.46 sec) C4H10-qmmm-gauss-6.inp -14.20640099562835 OK ( 7.53 sec) C4H10-qmmm-gauss-7.inp -14.93841856837018 OK ( 7.12 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 3.82 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 4.73 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 11.62 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 12.26 sec) sio2-qmmm-gauss-1.inp -487.25602648637653 OK ( 10.28 sec) sio2-qmmm-gauss-2.inp -487.31898448589959 OK ( 10.70 sec) sio2-qmmm-gauss-3.inp -488.02714102072400 OK ( 5.98 sec) constr.inp -28.2314151411 OK ( 22.29 sec) C4H10-qmmm-gauss-12.inp -14.20640099562835 OK ( 5.07 sec) constr_hb_mm.inp -30.72831524249717 OK ( 11.54 sec) constr_hb_qm.inp -30.55019251858225 OK ( 11.54 sec) water_3_dist.inp -0.171314409828E+02 OK ( 3.14 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-3 (94 of 185) done in 165.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 4.47 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 25.59 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 10.06 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 4.24 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.58 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345734 OK ( 7.77 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 8.38 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 24.11 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 16.36 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 1.56 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.81 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 5.66 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 5.48 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 4.88 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.71 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 5.72 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 5.25 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 7.70 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.60 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.54 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.79 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.80 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 2.79 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 2.79 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.04 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 2.87 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 12.64 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-1-4 (71 of 185) done in 179.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543667 OK ( 1.33 sec) geo_opt_cg_2pnt.inp -35.282422123859597 OK ( 1.56 sec) geo_opt_cg_fit.inp -35.282422125840071 OK ( 3.54 sec) geo_opt_cg_gold.inp -35.282422125930871 OK ( 3.17 sec) geo_opt_lbfgs.inp -35.282422125160934 OK ( 0.97 sec) cell_opt_direct_bfgs.inp -35.644084205321477 OK ( 2.24 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340661 OK ( 3.22 sec) cell_opt_direct_cg_gold.inp -35.644084195146711 OK ( 9.15 sec) cell_opt_direct_lbfgs.inp -35.644084204259329 OK ( 1.58 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653742 OK ( 8.35 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151043153 OK ( 5.72 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938057 OK ( 14.35 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084200568308 OK ( 10.51 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084177575571 OK ( 4.33 sec) cs_geo_opt_bfgs.inp -34.165775691655014 OK ( 1.39 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241979 OK ( 1.68 sec) cs_geo_opt_cg_fit.inp -34.165775838192310 OK ( 4.93 sec) cs_geo_opt_cg_gold.inp -34.165775835825684 OK ( 4.59 sec) cs_geo_opt_lbfgs.inp -34.165775670048305 OK ( 0.68 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233441 OK ( 2.06 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049013 OK ( 2.42 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578889 OK ( 8.17 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212078 OK ( 1.07 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767897 OK ( 4.47 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395823888160 OK ( 3.51 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859426566 OK ( 7.35 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395866761470 OK ( 5.48 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395835880999 OK ( 4.45 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266242 OK ( 1.04 sec) cell_sym_cubic.inp -129.122479141510638 OK ( 5.42 sec) cell_sym_hexagonal.inp -129.052065325021772 OK ( 6.32 sec) cell_sym_monoclinic.inp -129.286370313241605 OK ( 6.33 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702781545 OK ( 3.83 sec) cell_sym_none.inp -129.286370346466612 OK ( 4.20 sec) cell_sym_orthorhombic.inp -129.286369453002123 OK ( 3.75 sec) cell_sym_rhombohedral.inp -129.034371050821989 OK ( 3.05 sec) cell_sym_tetragonal_ab.inp -129.236924467234388 OK ( 3.39 sec) cell_sym_tetragonal_ac.inp -129.221951279815016 OK ( 3.38 sec) cell_sym_tetragonal_bc.inp -129.123186086826109 OK ( 3.14 sec) cell_sym_tetragonal.inp -129.236924467234388 OK ( 3.40 sec) cell_sym_triclinic.inp -129.286370346466612 OK ( 4.14 sec) cell_opt_constraint_none.inp -1210.562919202520334 OK ( 2.47 sec) cell_opt_constraint_xy.inp -1210.460826328279609 OK ( 3.09 sec) cell_opt_constraint_z.inp -1210.524637046746193 OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-opt (40 of 185) done in 196.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 181.94 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 28.55 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/SE/regtest-force-mixing (42 of 185) done in 213.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492428938129 OK ( 106.22 sec) input_shell.inp -178.836492432484476 OK ( 78.46 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-shell-pol (120 of 185) done in 186.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718056E-002 OK ( 0.26 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.57 sec) h2o_pint_qs_nve.inp RUNTIME FAIL h2o_pint_qs_nose.inp RUNTIME FAIL h2o_pint_qs_nose_restart.inp RUNTIME FAIL h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.31 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.32 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.33 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.32 sec) he32_only.inp -2.1415575929544158E-005 OK ( 60.24 sec) he32_only_restart.inp -1.4377236656991888E-005 OK ( 57.67 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 41.26 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 35.70 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 34.63 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Pimd/regtest-1 (17 of 185) done in 266.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 48.24 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 48.43 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 3.95 sec) w512_pint_gle.inp -3.5646497002020956 OK ( 5.08 sec) w512_pint_pile.inp 3.1079980573539574 OK ( 9.21 sec) w512_pint_piglet.inp 218.99114652708553 OK ( 42.67 sec) w512_pint_qtb_fp0.inp 3.1097152626523497 OK ( 6.93 sec) w512_pint_qtb_fp1.inp 3.1102704018032412 OK ( 7.39 sec) w512_pint_qtb_fp1-1.restart 8.5170440538048879 OK ( 7.93 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 0.95 sec) he32_density.inp -2.1415575929544158E-005 OK ( 9.55 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 17.43 sec) he32_only_worm_restart.inp 3.1056893819001900E-004 OK ( 6.82 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 17.77 sec) water-in-helium-striding.inp 9.2149634888322771E-002 OK ( 18.37 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Pimd/regtest-2 (18 of 185) done in 267.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227595 OK ( 45.50 sec) C-HF-q4-semi.inp 7.4532331399 OK ( 19.13 sec) C-rsPBE-q4-semi.inp 7.3738759180 OK ( 21.63 sec) C-rsPBE-q4-num.inp 7.3738759515 OK ( 11.96 sec) C-rsPBE-q4-num-herm.inp 7.3738759276 OK ( 9.09 sec) H-B3LYP-q1.inp 2.5428629884 OK ( 37.62 sec) O-B97-q6.inp 30.4819187605 OK ( 26.72 sec) O-PBE0-q6.inp 2055.4451183245 OK ( 56.56 sec) O_KG.inp 0.9385716529E-01 OK ( 0.08 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.10 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.48 sec) C_nlcc_3.inp 21.5262169274 OK ( 11.30 sec) C_nlcc_4.inp 1463.9093962978 OK ( 58.74 sec) upf1.inp -5.352864657647 OK ( 0.64 sec) upf2.inp -5.363886120382 OK ( 0.51 sec) ecp1.inp -5.362932801635 OK ( 0.09 sec) ecp2.inp -5.362932801635 OK ( 0.09 sec) ecp3.inp -14.882766372377 OK ( 0.10 sec) C_basis1.inp -37.747721651890 OK ( 0.27 sec) C_basis2.inp -37.728835366125 OK ( 0.05 sec) C_basis3.inp -13.923782735900 OK ( 0.27 sec) C_grb.inp -5.360945665362 OK ( 0.79 sec) Li_NLCC.inp 0.5527955347 OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/ATOM/regtest-pseudo (33 of 185) done in 311.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205328855 OK ( 1.09 sec) H2O-qmmm-gauss-1.inp -16.70851092184206 OK ( 23.51 sec) H2O-qmmm-gauss-2.inp -16.86188849952048 OK ( 3.11 sec) H2O-qmmm-gauss-3.inp -16.83342020737241 OK ( 3.99 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 8.31 sec) H2O-qmmm-gauss-5.inp -16.86188849952048 OK ( 3.07 sec) H2O-qmmm-gauss-6.inp -16.78375982393478 OK ( 3.02 sec) H2O-qmmm-gauss-7.inp -16.89896479548628 OK ( 3.02 sec) H2O-qmmm-gauss-8.inp -16.87501328403280 OK ( 3.02 sec) H2O-qmmm-gauss-9.inp -16.69361998788366 OK ( 2.50 sec) H2O-qmmm-gauss-10.inp -16.76034008277608 OK ( 2.24 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 4.67 sec) H2O-qmmm-gauss-12.inp -16.85836829399453 OK ( 3.02 sec) H2O-qmmm-gauss-13.inp -16.67363982385618 OK ( 7.82 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 5.76 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 15.43 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 3.24 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 6.73 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 6.63 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 11.18 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 10.93 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136608 OK ( 69.67 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620358951 OK ( 97.24 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/QMMM/QS/regtest-1 (46 of 185) done in 309.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 7.96 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 7.96 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 8.15 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 11.91 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 12.01 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 8.32 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 8.54 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 8.88 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.19 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.78 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.72 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 3.95 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.40 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 3.83 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 3.90 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 3.86 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 8.23 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 8.24 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 8.28 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 8.14 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 8.40 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 8.42 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 11.28 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 5.92 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 5.88 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 5.86 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 5.90 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 5.87 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 6.21 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 6.34 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 6.34 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 6.36 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 6.32 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 6.33 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 6.36 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 13.94 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 13.89 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 15.19 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 15.09 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 12.12 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 27.70 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 10.35 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 10.40 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.89 sec) UO2-4x4x4-core-shell-debug.inp 0.0000137132 OK ( 3.92 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.88 sec) UO2-4x4x4-autofit.inp -948.240950200039151 OK ( 2.00 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.37 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.59 sec) UO2-2x2x2-coord-0.inp -77.461096471996385 OK ( 0.37 sec) UO2-2x2x2-coord-1.inp -77.461096471996385 OK ( 0.38 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.38 sec) UO2-2x2x2-coord-3.inp -77.461096471996385 OK ( 0.38 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/tests/Fist/regtest-7-1 (28 of 185) done in 374.00 sec -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/UNIT/libcp2k_unittest.out GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 16876472 16876472 16876472 16876472 MEMORY| Buffers 117864 117864 117864 117864 MEMORY| Cached 10661828 10661828 10661828 10661828 MEMORY| Slab 949680 949680 949680 949680 MEMORY| SReclaimable 683668 683668 683668 683668 MEMORY| MemLikelyFree 28339832 28339832 28339832 28339832 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-cdft-hirshfeld/HeH-noconstraint.inp.out -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-05 max_scf 2 No outer loop optimization step_size 5.00E-01 PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.2278E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.1054 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 0.4319 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 2.847 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 0.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 6.748 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f9523c5bf1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f9523c3eb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-cdft-diag/He2-energy-diag.inp.out Spin channel alpha and spin channel beta are smeared independently, keeping fixed difference in number of electrons equal to 1.00000 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-05 max_scf 0 No outer loop optimization step_size 5.00E-01 PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.2278E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.1054 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 0.4319 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 2.847 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 0.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 6.748 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver WAVELET POISSON| Wavelet| Scaling function 40 POISSON| Periodicity NONE RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f072388cf1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f072386fb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-cdft-hirshfeld/He+-noconstraint.inp.out -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-05 max_scf 2 No outer loop optimization step_size 5.00E-01 PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.2278E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.1054 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 0.4319 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 2.847 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 0.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 6.748 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fc2ca266f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fc2ca249b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-1/ch2o.inp.out xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-corr_dipm/run-corr_dipm-RKS.inp.out GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name CH2O GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type DEBUG GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 16409452 16409452 16409452 16409452 MEMORY| Buffers 117956 117956 117956 117956 MEMORY| Cached 10661944 10661944 10661944 10661944 MEMORY| Slab 949268 949268 949268 949268 MEMORY| SReclaimable 683768 683768 683768 683768 MEMORY| MemLikelyFree 27873120 27873120 27873120 27873120 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** ##### ##### # ####### ###### # # # # # # # # # # # # ## ## # # # # # ##### # ## ## # ###### # # # # # ### # # # # # # # # ## ## # # # #### # ##### # ## ## # ###### Version 1.0 J. Hutter and A. Hehn TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 3 - Atoms: 4 - Shell sets: 8 - Shells: 8 - Primitive Cartesian functions: 56 - Cartesian basis functions: 12 - Spherical basis functions: 12 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-08 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f55b15a1f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f55b1584b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-04 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 8 0 -------------------------------------------------------- Mixing method: BROYDEN_MIXING charge density mixing in g-space -------------------------------------------------------- Smear method: ENERGY_WINDOW Smear window [a.u.]: 0.003700 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-04 max_scf 10 No outer loop optimization step_size 5.00E-01 PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 140.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -18 17 Points: 36 PW_GRID| Bounds 2 -30 29 Points: 60 PW_GRID| Bounds 3 -150 149 Points: 300 PW_GRID| Volume element (a.u.^3) 0.5266E-02 Volume (a.u.^3) 3412.1704 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 46.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -10 9 Points: 20 PW_GRID| Bounds 2 -18 17 Points: 36 PW_GRID| Bounds 3 -90 89 Points: 180 PW_GRID| Volume element (a.u.^3) 0.2633E-01 Volume (a.u.^3) 3412.1704 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 15.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -6 5 Points: 12 PW_GRID| Bounds 2 -10 9 Points: 20 PW_GRID| Bounds 3 -50 49 Points: 100 PW_GRID| Volume element (a.u.^3) 0.1422 Volume (a.u.^3) 3412.1704 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -6 5 Points: 12 PW_GRID| Bounds 3 -30 29 Points: 60 PW_GRID| Volume element (a.u.^3) 0.5924 Volume (a.u.^3) 3412.1704 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -18 17 Points: 36 RS_GRID| Bounds 2 -30 29 Points: 60 RS_GRID| Bounds 3 -150 149 Points: 300 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -10 9 Points: 20 RS_GRID| Bounds 2 -18 17 Points: 36 RS_GRID| Bounds 3 -90 89 Points: 180 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -6 5 Points: 12 RS_GRID| Bounds 2 -10 9 Points: 20 RS_GRID| Bounds 3 -50 49 Points: 100 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -6 5 Points: 12 RS_GRID| Bounds 3 -30 29 Points: 60 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f219a9a1f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f219a984b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-debug-1/h2o_dipole.inp.out GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name dipole GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type DEBUG GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 16645724 16645724 16645724 16645724 MEMORY| Buffers 117928 117928 117928 117928 MEMORY| Cached 10661924 10661924 10661924 10661924 MEMORY| Slab 949576 949576 949576 949576 MEMORY| SReclaimable 683760 683760 683760 683760 MEMORY| MemLikelyFree 28109336 28109336 28109336 28109336 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 4 - Shells: 9 - Primitive Cartesian functions: 13 - Cartesian basis functions: 18 - Spherical basis functions: 17 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 10 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-08 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-08 max_scf 10 No outer loop optimization step_size 5.00E-01 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f5ee660cf1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f5ee65efb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-2/H2O-field-gopt.inp.out Gaussian exponent of the core charge distribution: 12.500000 Electronic configuration (s p d ...): 1 0 0 0 MOLECULE KIND INFORMATION 1. Molecule kind: H2O Number of atoms: 3 Atom Atomic kind name 1 O 2 H 3 H The name was automatically generated: F Number of molecules: 1 Molecule list: 1 Number of bonds: 2 Number of bends: 1 Number of Urey-Bradley: 1 MOLECULE KIND SET INFORMATION Total Number of bonds: 2 Total Number of bends: 1 Total Number of Urey-Bradley: 1 Total Number of torsions: 0 Total Number of improper: 0 Total Number of opbends: 0 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 6 - Shells: 6 - Primitive Cartesian functions: 44 - Cartesian basis functions: 8 - Spherical basis functions: 8 Maximum angular momentum of the orbital basis functions: 1 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 O 8 0.000000 0.000000 -0.065587 6.0000 15.9994 2 2 H 1 0.000000 -0.757136 0.520545 1.0000 1.0079 3 2 H 1 0.000000 0.757136 0.520545 1.0000 1.0079 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 60 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 6.748 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f2e6bab4f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f2e6ba97b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-3/NdF3.inp.out GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name NdF3 GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 16438456 16438456 16438456 16438456 MEMORY| Buffers 117976 117976 117976 117976 MEMORY| Cached 10662064 10662064 10662064 10662064 MEMORY| Slab 949220 949220 949220 949220 MEMORY| SReclaimable 683928 683928 683928 683928 MEMORY| MemLikelyFree 27902424 27902424 27902424 27902424 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** ##### ##### # ####### ###### # # # # # # # # # # # # ## ## # # # # # ##### # ## ## # ###### # # # # # ### # # # # # # # # ## ## # # # #### # ##### # ## ## # ###### Version 1.0 J. Hutter and A. Hehn TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 4 - Shell sets: 9 - Shells: 9 - Primitive Cartesian functions: 54 - Cartesian basis functions: 22 - Spherical basis functions: 21 Maximum angular momentum of the orbital basis functions: 2 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-08 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fa4bbf86f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fa4bbf69b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-cdft-diag/He2-cdft-diag-1.inp.out EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx Spin channel alpha and spin channel beta are smeared independently, keeping fixed difference in number of electrons equal to 1.00000 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-05 max_scf 0 No outer loop optimization step_size 5.00E-01 PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.2278E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.1054 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 0.4319 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 2.847 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 0.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 6.748 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver WAVELET POISSON| Wavelet| Scaling function 40 POISSON| Periodicity NONE RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fc0df6e0f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fc0df6c3b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-cdft-hirshfeld/H-noconstraint.inp.out -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-05 max_scf 2 No outer loop optimization step_size 5.00E-01 PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.2278E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.1054 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 0.4319 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 2.847 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 0.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 6.748 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fbbeed3cf1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fbbeed1fb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-1/ch2o_geo.inp.out GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name CH2O GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type GEO_OPT GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 16336060 16336060 16336060 16336060 MEMORY| Buffers 117984 117984 117984 117984 MEMORY| Cached 10662156 10662156 10662156 10662156 MEMORY| Slab 949216 949216 949216 949216 MEMORY| SReclaimable 684008 684008 684008 684008 MEMORY| MemLikelyFree 27800208 27800208 27800208 27800208 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** ##### ##### # ####### ###### # # # # # # # # # # # # ## ## # # # # # ##### # ## ## # ###### # # # # # ### # # # # # # # # ## ## # # # #### # ##### # ## ## # ###### Version 1.0 J. Hutter and A. Hehn TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 3 - Atoms: 4 - Shell sets: 8 - Shells: 8 - Primitive Cartesian functions: 56 - Cartesian basis functions: 12 - Spherical basis functions: 12 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fd3c56e8f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fd3c56cbb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-4/H2O-32-xtb-ls-1.inp.out 0.229383 0.023801 2 1 2pz 27.203421 0.701741 7.094099 0.848929 2.538336 0.866990 1.061073 0.621673 0.485195 0.231598 0.229383 0.023801 AE Potential information for Oxygen Description: Bare Coulomb Potential Valence charge only Gaussian exponent of the core charge distribution: 3.753049 Electronic configuration (s p d ...): 2 4 0 0 2. Atomic kind: H Number of atoms: 16 Orbital Basis Set Hydrogen_STO-4G Number of orbital shell sets: 2 Number of orbital shells: 2 Number of primitive Cartesian functions: 16 Number of Cartesian basis functions: 2 Number of spherical basis functions: 2 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 7.611997 0.185361 1.392902 0.237717 0.386963 0.186322 0.128430 0.044590 46.145948 0.000000 7.946714 0.000000 0.638552 0.000000 0.243368 0.000000 2 1 1s 7.611997 -0.978537 1.392902 -1.254927 0.386963 -0.983610 0.128430 -0.235393 46.145948 -0.812513 7.946714 -0.991779 0.638552 1.588063 0.243368 0.632918 AE Potential information for Hydrogen Description: Bare Coulomb Potential Full atomic charge Gaussian exponent of the core charge distribution: 12.500000 Electronic configuration (s p d ...): 1 0 0 0 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 24 - Shell sets: 48 - Shells: 48 - Primitive Cartesian functions: 352 - Cartesian basis functions: 64 - Spherical basis functions: 64 Maximum angular momentum of the orbital basis functions: 1 PW_GRID| Information for grid number 2 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 8.854 Volume (a.u.^3) 51637.5461 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -9 8 Points: 18 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fcdb6a3ff1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fcdb6a22b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-5/AdeThyvdW.inp.out GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 16363904 16363904 16363904 16363904 MEMORY| Buffers 117996 117996 117996 117996 MEMORY| Cached 10662168 10662168 10662168 10662168 MEMORY| Slab 949492 949492 949492 949492 MEMORY| SReclaimable 684008 684008 684008 684008 MEMORY| MemLikelyFree 27828076 27828076 27828076 27828076 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** ##### ##### # ####### ###### # # # # # # # # # # # # ## ## # # # # # ##### # ## ## # ###### # # # # # ### # # # # # # # # ## ## # # # #### # ##### # ## ## # ###### Version 1.0 J. Hutter and A. Hehn TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 4 - Atoms: 30 - Shell sets: 60 - Shells: 60 - Primitive Cartesian functions: 404 - Cartesian basis functions: 98 - Spherical basis functions: 98 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 10 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 5.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 5.00E-06 max_scf 10 No outer loop optimization step_size 5.00E-01 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fc614a98f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fc614a7bb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-2/H2O-field-gopt-lsd.inp.out Description: Bare Coulomb Potential Full atomic charge Gaussian exponent of the core charge distribution: 12.500000 Electronic configuration (s p d ...): 1 0 0 0 MOLECULE KIND INFORMATION 1. Molecule kind: H2O Number of atoms: 3 Atom Atomic kind name 1 O 2 H 3 H The name was automatically generated: F Number of molecules: 1 Molecule list: 1 Number of bonds: 2 Number of bends: 1 Number of Urey-Bradley: 1 MOLECULE KIND SET INFORMATION Total Number of bonds: 2 Total Number of bends: 1 Total Number of Urey-Bradley: 1 Total Number of torsions: 0 Total Number of improper: 0 Total Number of opbends: 0 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 6 - Shells: 6 - Primitive Cartesian functions: 44 - Cartesian basis functions: 8 - Spherical basis functions: 8 Maximum angular momentum of the orbital basis functions: 1 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 O 8 0.000000 0.000000 -0.065587 6.0000 15.9994 2 2 H 1 0.000000 -0.757136 0.520545 1.0000 1.0079 3 2 H 1 0.000000 0.757136 0.520545 1.0000 1.0079 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 5 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 2 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 6.748 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fdf74662f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fdf74645b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-pod/hellium-pbe-3A.inp.out GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name hellium-pbe-3A GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 16703108 16703108 16703108 16703108 MEMORY| Buffers 117920 117920 117920 117920 MEMORY| Cached 10661896 10661896 10661896 10661896 MEMORY| Slab 949776 949776 949776 949776 MEMORY| SReclaimable 683752 683752 683752 683752 MEMORY| MemLikelyFree 28166676 28166676 28166676 28166676 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 2 - Shell sets: 4 - Shells: 6 - Primitive Cartesian functions: 12 - Cartesian basis functions: 10 - Spherical basis functions: 10 Maximum angular momentum of- Orbital basis functions: 1 - Local part of the GTH pseudopotential: 2 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 25 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 2 2 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f14bd661f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f14bd644b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-almo-strong/atomic-water.inp.out xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-cdft-diag/He2-cdft-diag-2.inp.out ***** ** *** *** ** PROGRAM STARTED ON 5349b2a5bf08 ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 13824 **** ** ******* ** PROGRAM STARTED IN /workspace/cp2k/regtesting/minimal/sd bg/TEST-minimal-sdbg-2020-07-11_11-11 -03/tests/QS/regtest-almo-strong CP2K| version string: CP2K version 8.0 (Development Version) CP2K| source code revision number: git:f048338 CP2K| cp2kflags: omp CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Sat Jul 11 11:08:28 UTC 2020 CP2K| Program compiled on 5349b2a5bf08 CP2K| Program compiled for minimal CP2K| Data directory path /workspace/cp2k/regtesting/minimal/sdbg/../../..// CP2K| Input file name atomic-water.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name md-atomic-part GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type MD GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 16256608 16256608 16256608 16256608 MEMORY| Buffers 118004 118004 118004 118004 MEMORY| Cached 10662224 10662224 10662224 10662224 MEMORY| Slab 949848 949848 949848 949848 MEMORY| SReclaimable 684008 684008 684008 684008 MEMORY| MemLikelyFree 27720844 27720844 27720844 27720844 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| WARNING:: No connections detected for Hydrogen - Atom Nr: 6 ! GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 6 - Shell sets: 6 - Shells: 8 - Primitive Cartesian functions: 24 - Cartesian basis functions: 12 - Spherical basis functions: 12 Maximum angular momentum of- Orbital basis functions: 1 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f8aeebaff1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f8aeeb92b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? Spin channel alpha and spin channel beta are smeared independently, keeping fixed difference in number of electrons equal to 1.00000 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-05 max_scf 0 No outer loop optimization step_size 5.00E-01 PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.2278E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.1054 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 0.4319 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 2.847 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 0.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 6.748 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver WAVELET POISSON| Wavelet| Scaling function 40 POISSON| Periodicity NONE RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f249bc91f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f249bc74b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-cdft-hirshfeld/HeH-cdft-1.inp.out -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-05 max_scf 2 No outer loop optimization step_size 5.00E-01 PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.2278E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.1054 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 0.4319 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 2.847 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 0.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 6.748 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7efe4ade2f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7efe4adc5b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-3/h2o_rtp.inp.out Gaussian exponent of the core charge distribution: 12.500000 Electronic configuration (s p d ...): 1 0 0 0 MOLECULE KIND INFORMATION 1. Molecule kind: H2O Number of atoms: 3 Atom Atomic kind name 1 O 2 H 3 H The name was automatically generated: F Number of molecules: 1 Molecule list: 1 Number of bonds: 2 Number of bends: 1 Number of Urey-Bradley: 1 MOLECULE KIND SET INFORMATION Total Number of bonds: 2 Total Number of bends: 1 Total Number of Urey-Bradley: 1 Total Number of torsions: 0 Total Number of improper: 0 Total Number of opbends: 0 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 6 - Shells: 6 - Primitive Cartesian functions: 44 - Cartesian basis functions: 8 - Spherical basis functions: 8 Maximum angular momentum of the orbital basis functions: 1 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 O 8 -4.583000 5.333000 1.560000 6.0000 15.9994 2 2 H 1 -3.777000 5.331000 0.943000 1.0000 1.0079 3 2 H 1 -5.081000 4.589000 1.176000 1.0000 1.0079 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 2 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 4 Points: 9 PW_GRID| Bounds 2 -4 4 Points: 9 PW_GRID| Bounds 3 -4 4 Points: 9 PW_GRID| Volume element (a.u.^3) 8.887 Volume (a.u.^3) 6478.7001 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -4 4 Points: 9 RS_GRID| Bounds 2 -4 4 Points: 9 RS_GRID| Bounds 3 -4 4 Points: 9 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f7aab1f1f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f7aab1d4b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-1/ch2o_lsd.inp.out GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name CH2O GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type DEBUG GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 16157632 16157632 16157632 16157632 MEMORY| Buffers 118024 118024 118024 118024 MEMORY| Cached 10662240 10662240 10662240 10662240 MEMORY| Slab 949308 949308 949308 949308 MEMORY| SReclaimable 684040 684040 684040 684040 MEMORY| MemLikelyFree 27621936 27621936 27621936 27621936 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** ##### ##### # ####### ###### # # # # # # # # # # # # ## ## # # # # # ##### # ## ## # ###### # # # # # ### # # # # # # # # ## ## # # # #### # ##### # ## ## # ###### Version 1.0 J. Hutter and A. Hehn TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 3 - Atoms: 4 - Shell sets: 8 - Shells: 8 - Primitive Cartesian functions: 56 - Cartesian basis functions: 12 - Spherical basis functions: 12 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-08 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f3a2597cf1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f3a2595fb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-cdft-5/He2H-noconstraint.inp.out -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-05 max_scf 2 No outer loop optimization step_size 5.00E-01 PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.2278E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.1054 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 0.4319 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 2.847 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 0.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 6.748 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f6521be3f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f6521bc6b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-4/H2O-32-xtb-ls-2.inp.out EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 0.229383 0.023801 2 1 2pz 27.203421 0.701741 7.094099 0.848929 2.538336 0.866990 1.061073 0.621673 0.485195 0.231598 0.229383 0.023801 AE Potential information for Oxygen Description: Bare Coulomb Potential Valence charge only Gaussian exponent of the core charge distribution: 3.753049 Electronic configuration (s p d ...): 2 4 0 0 2. Atomic kind: H Number of atoms: 16 Orbital Basis Set Hydrogen_STO-4G Number of orbital shell sets: 2 Number of orbital shells: 2 Number of primitive Cartesian functions: 16 Number of Cartesian basis functions: 2 Number of spherical basis functions: 2 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 7.611997 0.185361 1.392902 0.237717 0.386963 0.186322 0.128430 0.044590 46.145948 0.000000 7.946714 0.000000 0.638552 0.000000 0.243368 0.000000 2 1 1s 7.611997 -0.978537 1.392902 -1.254927 0.386963 -0.983610 0.128430 -0.235393 46.145948 -0.812513 7.946714 -0.991779 0.638552 1.588063 0.243368 0.632918 AE Potential information for Hydrogen Description: Bare Coulomb Potential Full atomic charge Gaussian exponent of the core charge distribution: 12.500000 Electronic configuration (s p d ...): 1 0 0 0 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 24 - Shell sets: 48 - Shells: 48 - Primitive Cartesian functions: 352 - Cartesian basis functions: 64 - Spherical basis functions: 64 Maximum angular momentum of the orbital basis functions: 1 PW_GRID| Information for grid number 2 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 8.854 Volume (a.u.^3) 51637.5461 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -9 8 Points: 18 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fbc89d4af1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fbc89d2db96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-debug-1/h2o_polar.inp.out GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name dipole GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type DEBUG GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 16299372 16299372 16299372 16299372 MEMORY| Buffers 117984 117984 117984 117984 MEMORY| Cached 10662156 10662156 10662156 10662156 MEMORY| Slab 949228 949228 949228 949228 MEMORY| SReclaimable 684008 684008 684008 684008 MEMORY| MemLikelyFree 27763520 27763520 27763520 27763520 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 4 - Shells: 9 - Primitive Cartesian functions: 13 - Cartesian basis functions: 18 - Spherical basis functions: 17 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 10 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-07 max_scf 10 No outer loop optimization step_size 5.00E-01 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f614e0baf1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f614e09db96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-almo-strong/bn.inp.out **** **** ****** ** PROGRAM STARTED AT 2020-07-11 11:11:11.789 ***** ** *** *** ** PROGRAM STARTED ON 5349b2a5bf08 ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 14100 **** ** ******* ** PROGRAM STARTED IN /workspace/cp2k/regtesting/minimal/sd bg/TEST-minimal-sdbg-2020-07-11_11-11 -03/tests/QS/regtest-almo-strong CP2K| version string: CP2K version 8.0 (Development Version) CP2K| source code revision number: git:f048338 CP2K| cp2kflags: omp CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Sat Jul 11 11:08:28 UTC 2020 CP2K| Program compiled on 5349b2a5bf08 CP2K| Program compiled for minimal CP2K| Data directory path /workspace/cp2k/regtesting/minimal/sdbg/../../..// CP2K| Input file name bn.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name BN_neg GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 16274028 16274028 16274028 16274028 MEMORY| Buffers 118056 118056 118056 118056 MEMORY| Cached 10662356 10662356 10662356 10662356 MEMORY| Slab 949520 949520 949520 949520 MEMORY| SReclaimable 684088 684088 684088 684088 MEMORY| MemLikelyFree 27738528 27738528 27738528 27738528 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 8 - Shell sets: 8 - Shells: 16 - Primitive Cartesian functions: 32 - Cartesian basis functions: 32 - Spherical basis functions: 32 Maximum angular momentum of- Orbital basis functions: 1 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f4093e44f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f4093e27b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-5/ice.inp.out EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 16294868 16294868 16294868 16294868 MEMORY| Buffers 118036 118036 118036 118036 MEMORY| Cached 10662288 10662288 10662288 10662288 MEMORY| Slab 949264 949264 949264 949264 MEMORY| SReclaimable 684048 684048 684048 684048 MEMORY| MemLikelyFree 27759240 27759240 27759240 27759240 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 16 GENERATE| Achieved consistency in connectivity generation. GENERATE| Number of Bonds generated: 16 GENERATE| Preliminary Number of Bends generated: 8 GENERATE| Number of Bends generated: 8 GENERATE| Number of UB generated: 8 GENERATE| Preliminary Number of Torsions generated: 0 *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** ##### ##### # ####### ###### # # # # # # # # # # # # ## ## # # # # # ##### # ## ## # ###### # # # # # ### # # # # # # # # ## ## # # # #### # ##### # ## ## # ###### Version 1.0 J. Hutter and A. Hehn EWALD| Summation is done by: SPME EWALD| Alpha parameter [ ANGSTROM^-1] 1.8897 EWALD| Real Space Cutoff [ ANGSTROM] 1.7854 EWALD| G-space max. Miller index 45 45 45 EWALD| Spline interpolation order 6 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 24 - Shell sets: 48 - Shells: 48 - Primitive Cartesian functions: 352 - Cartesian basis functions: 64 - Spherical basis functions: 64 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 10 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-07 max_scf 10 No outer loop optimization step_size 5.00E-01 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fbf0ee4bf1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fbf0ee2eb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-2/H2O-field.inp.out GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 16331144 16331144 16331144 16331144 MEMORY| Buffers 118044 118044 118044 118044 MEMORY| Cached 10662368 10662368 10662368 10662368 MEMORY| Slab 949540 949540 949540 949540 MEMORY| SReclaimable 684088 684088 684088 684088 MEMORY| MemLikelyFree 27795644 27795644 27795644 27795644 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 2 GENERATE| Achieved consistency in connectivity generation. GENERATE| Number of Bonds generated: 2 GENERATE| Preliminary Number of Bends generated: 1 GENERATE| Number of Bends generated: 1 GENERATE| Number of UB generated: 1 GENERATE| Preliminary Number of Torsions generated: 0 *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** ##### ##### # ####### ###### # # # # # # # # # # # # ## ## # # # # # ##### # ## ## # ###### # # # # # ### # # # # # # # # ## ## # # # #### # ##### # ## ## # ###### Version 1.0 J. Hutter and A. Hehn EWALD| Summation is done by: SPME EWALD| Alpha parameter [ ANGSTROM^-1] 1.8897 EWALD| Real Space Cutoff [ ANGSTROM] 1.7854 EWALD| G-space max. Miller index 25 25 25 EWALD| Spline interpolation order 6 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 6 - Shells: 6 - Primitive Cartesian functions: 44 - Cartesian basis functions: 8 - Spherical basis functions: 8 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 30 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f52c21caf1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f52c21adb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-cdft-diag/He2-mixed-cdft-diag-1.inp.out MEMORY| MemLikelyFree 27728544 27728544 27728544 27728544 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 MIXED_ENV| Number of created MPI groups: 1 MIXED_ENV| Task to group correspondence: ( 0 : 0) CELL_TOP| Volume [angstrom^3]: 216.000000 CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 216.000000 CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000000 CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000000 CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL_REF| Volume [angstrom^3]: 216.000000 CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f6b5a6a8f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f6b5a68bb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-kp-2/Ar_1.inp.out GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type DEBUG GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 16135968 16135968 16135968 16135968 MEMORY| Buffers 118056 118056 118056 118056 MEMORY| Cached 10662448 10662448 10662448 10662448 MEMORY| Slab 949220 949220 949220 949220 MEMORY| SReclaimable 684088 684088 684088 684088 MEMORY| MemLikelyFree 27600560 27600560 27600560 27600560 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. *** WARNING in cryssym.F:166 :: Symmetry library SPGLIB not available *** ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* *** WARNING in qs_environment.F:1411 :: More added MOs requested than *** *** available. The full set of unoccupied MOs will be used. *** TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 2 - Shell sets: 4 - Shells: 10 - Primitive Cartesian functions: 10 - Cartesian basis functions: 28 - Spherical basis functions: 26 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 0 - Non-local part of the GTH pseudopotential: 2 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 18 0 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fd78309df1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fd783080b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-3/h2o_emd.inp.out Description: Bare Coulomb Potential Full atomic charge Gaussian exponent of the core charge distribution: 12.500000 Electronic configuration (s p d ...): 1 0 0 0 MOLECULE KIND INFORMATION 1. Molecule kind: H2O Number of atoms: 3 Atom Atomic kind name 1 O 2 H 3 H The name was automatically generated: F Number of molecules: 1 Molecule list: 1 Number of bonds: 2 Number of bends: 1 Number of Urey-Bradley: 1 MOLECULE KIND SET INFORMATION Total Number of bonds: 2 Total Number of bends: 1 Total Number of Urey-Bradley: 1 Total Number of torsions: 0 Total Number of improper: 0 Total Number of opbends: 0 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 6 - Shells: 6 - Primitive Cartesian functions: 44 - Cartesian basis functions: 8 - Spherical basis functions: 8 Maximum angular momentum of the orbital basis functions: 1 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 O 8 -4.583000 5.333000 1.560000 6.0000 15.9994 2 2 H 1 -3.777000 5.331000 0.943000 1.0000 1.0079 3 2 H 1 -5.081000 4.589000 1.176000 1.0000 1.0079 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 2 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 6.748 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f4b25ed3f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f4b25eb6b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-1/ch2o_smear.inp.out GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 16130632 16130632 16130632 16130632 MEMORY| Buffers 118068 118068 118068 118068 MEMORY| Cached 10662436 10662436 10662436 10662436 MEMORY| Slab 949236 949236 949236 949236 MEMORY| SReclaimable 684088 684088 684088 684088 MEMORY| MemLikelyFree 27595224 27595224 27595224 27595224 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** ##### ##### # ####### ###### # # # # # # # # # # # # ## ## # # # # # ##### # ## ## # ###### # # # # # ### # # # # # # # # ## ## # # # #### # ##### # ## ## # ###### Version 1.0 J. Hutter and A. Hehn *** WARNING in qs_environment.F:1411 :: More added MOs requested than *** *** available. The full set of unoccupied MOs will be used. *** TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 3 - Atoms: 4 - Shell sets: 8 - Shells: 8 - Primitive Cartesian functions: 56 - Cartesian basis functions: 12 - Spherical basis functions: 12 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-08 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 6 0 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- Smear method: ENERGY_WINDOW Smear window [a.u.]: 0.000000 -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f0b4af60f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f0b4af43b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-cdft-hirshfeld/HeH-cdft-2.inp.out xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-4/H2O-32-xtb-ls-3.inp.out -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-05 max_scf 2 No outer loop optimization step_size 5.00E-01 PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.2278E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.1054 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 0.4319 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 2.847 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 0.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 6.748 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f29498eff1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f29498d2b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? 0.229383 0.023801 2 1 2pz 27.203421 0.701741 7.094099 0.848929 2.538336 0.866990 1.061073 0.621673 0.485195 0.231598 0.229383 0.023801 AE Potential information for Oxygen Description: Bare Coulomb Potential Valence charge only Gaussian exponent of the core charge distribution: 3.753049 Electronic configuration (s p d ...): 2 4 0 0 2. Atomic kind: H Number of atoms: 32 Orbital Basis Set Hydrogen_STO-4G Number of orbital shell sets: 2 Number of orbital shells: 2 Number of primitive Cartesian functions: 16 Number of Cartesian basis functions: 2 Number of spherical basis functions: 2 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 7.611997 0.185361 1.392902 0.237717 0.386963 0.186322 0.128430 0.044590 46.145948 0.000000 7.946714 0.000000 0.638552 0.000000 0.243368 0.000000 2 1 1s 7.611997 -0.978537 1.392902 -1.254927 0.386963 -0.983610 0.128430 -0.235393 46.145948 -0.812513 7.946714 -0.991779 0.638552 1.588063 0.243368 0.632918 AE Potential information for Hydrogen Description: Bare Coulomb Potential Full atomic charge Gaussian exponent of the core charge distribution: 12.500000 Electronic configuration (s p d ...): 1 0 0 0 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 48 - Shell sets: 96 - Shells: 96 - Primitive Cartesian functions: 704 - Cartesian basis functions: 128 - Spherical basis functions: 128 Maximum angular momentum of the orbital basis functions: 1 PW_GRID| Information for grid number 2 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 8.854 Volume (a.u.^3) 51637.5461 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -9 8 Points: 18 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f86b3382f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f86b3365b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-corr_dipm/run-corr_dipm-UKS.inp.out max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-04 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 8 8 -------------------------------------------------------- Mixing method: BROYDEN_MIXING charge density mixing in g-space -------------------------------------------------------- Smear method: ENERGY_WINDOW Smear window [a.u.]: 0.003700 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-04 max_scf 10 No outer loop optimization step_size 5.00E-01 PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 140.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -18 17 Points: 36 PW_GRID| Bounds 2 -30 29 Points: 60 PW_GRID| Bounds 3 -150 149 Points: 300 PW_GRID| Volume element (a.u.^3) 0.5266E-02 Volume (a.u.^3) 3412.1704 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 46.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -10 9 Points: 20 PW_GRID| Bounds 2 -18 17 Points: 36 PW_GRID| Bounds 3 -90 89 Points: 180 PW_GRID| Volume element (a.u.^3) 0.2633E-01 Volume (a.u.^3) 3412.1704 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 15.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -6 5 Points: 12 PW_GRID| Bounds 2 -10 9 Points: 20 PW_GRID| Bounds 3 -50 49 Points: 100 PW_GRID| Volume element (a.u.^3) 0.1422 Volume (a.u.^3) 3412.1704 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -6 5 Points: 12 PW_GRID| Bounds 3 -30 29 Points: 60 PW_GRID| Volume element (a.u.^3) 0.5924 Volume (a.u.^3) 3412.1704 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -18 17 Points: 36 RS_GRID| Bounds 2 -30 29 Points: 60 RS_GRID| Bounds 3 -150 149 Points: 300 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -10 9 Points: 20 RS_GRID| Bounds 2 -18 17 Points: 36 RS_GRID| Bounds 3 -90 89 Points: 180 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -6 5 Points: 12 RS_GRID| Bounds 2 -10 9 Points: 20 RS_GRID| Bounds 3 -50 49 Points: 100 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -6 5 Points: 12 RS_GRID| Bounds 3 -30 29 Points: 60 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fd18ab81f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fd18ab64b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-cdft-5/He2H-cdft-state-1a.inp.out xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-debug-1/h2o_pdip.inp.out -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-05 max_scf 2 No outer loop optimization step_size 5.00E-01 PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.2278E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.1054 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 0.4319 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 2.847 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 0.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 6.748 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7ff277b93f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7ff277b76b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name dipole GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type DEBUG GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 16131480 16131480 16131480 16131480 MEMORY| Buffers 118068 118068 118068 118068 MEMORY| Cached 10662444 10662444 10662444 10662444 MEMORY| Slab 949672 949672 949672 949672 MEMORY| SReclaimable 684088 684088 684088 684088 MEMORY| MemLikelyFree 27596080 27596080 27596080 27596080 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 4 - Shells: 9 - Primitive Cartesian functions: 13 - Cartesian basis functions: 18 - Spherical basis functions: 17 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 10 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-08 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-08 max_scf 10 No outer loop optimization step_size 5.00E-01 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7ffa09e9df1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7ffa09e80b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-almo-strong/BNH2-sheet.inp.out ***** ** ** ** ** PROGRAM PROCESS ID 14367 **** ** ******* ** PROGRAM STARTED IN /workspace/cp2k/regtesting/minimal/sd bg/TEST-minimal-sdbg-2020-07-11_11-11 -03/tests/QS/regtest-almo-strong CP2K| version string: CP2K version 8.0 (Development Version) CP2K| source code revision number: git:f048338 CP2K| cp2kflags: omp CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Sat Jul 11 11:08:28 UTC 2020 CP2K| Program compiled on 5349b2a5bf08 CP2K| Program compiled for minimal CP2K| Data directory path /workspace/cp2k/regtesting/minimal/sdbg/../../..// CP2K| Input file name BNH2-sheet.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name BNH GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 16046860 16046860 16046860 16046860 MEMORY| Buffers 118080 118080 118080 118080 MEMORY| Cached 10662836 10662836 10662836 10662836 MEMORY| Slab 950016 950016 950016 950016 MEMORY| SReclaimable 684168 684168 684168 684168 MEMORY| MemLikelyFree 27511944 27511944 27511944 27511944 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 2 GENERATE| Achieved consistency in connectivity generation. GENERATE| Number of Bonds generated: 2 GENERATE| Preliminary Number of Bends generated: 0 GENERATE| Preliminary Number of Torsions generated: 0 ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 4 - Atoms: 4 - Shell sets: 4 - Shells: 6 - Primitive Cartesian functions: 16 - Cartesian basis functions: 10 - Spherical basis functions: 10 Maximum angular momentum of- Orbital basis functions: 1 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f9015430f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f9015413b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-cdft-diag/He2-mixed-cdft-diag-2.inp.out MEMORY| MemLikelyFree 27436204 27436204 27436204 27436204 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 MIXED_ENV| Number of created MPI groups: 1 MIXED_ENV| Task to group correspondence: ( 0 : 0) CELL_TOP| Volume [angstrom^3]: 216.000000 CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 216.000000 CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000000 CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000000 CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL_REF| Volume [angstrom^3]: 216.000000 CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fdd476eaf1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fdd476cdb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-5/ice2.inp.out GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 16021708 16021708 16021708 16021708 MEMORY| Buffers 118084 118084 118084 118084 MEMORY| Cached 10662836 10662836 10662836 10662836 MEMORY| Slab 950016 950016 950016 950016 MEMORY| SReclaimable 684168 684168 684168 684168 MEMORY| MemLikelyFree 27486796 27486796 27486796 27486796 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 16 GENERATE| Achieved consistency in connectivity generation. GENERATE| Number of Bonds generated: 16 GENERATE| Preliminary Number of Bends generated: 8 GENERATE| Number of Bends generated: 8 GENERATE| Number of UB generated: 8 GENERATE| Preliminary Number of Torsions generated: 0 *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** ##### ##### # ####### ###### # # # # # # # # # # # # ## ## # # # # # ##### # ## ## # ###### # # # # # ### # # # # # # # # ## ## # # # #### # ##### # ## ## # ###### Version 1.0 J. Hutter and A. Hehn EWALD| Summation is done by: SPME EWALD| Alpha parameter [ ANGSTROM^-1] 1.8897 EWALD| Real Space Cutoff [ ANGSTROM] 1.7854 EWALD| G-space max. Miller index 45 45 45 EWALD| Spline interpolation order 6 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 24 - Shell sets: 48 - Shells: 48 - Primitive Cartesian functions: 352 - Cartesian basis functions: 64 - Spherical basis functions: 64 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fa8f9eaef1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fa8f9e91b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-pao-2/H2O_ref.inp.out - Non-local part of the GTH pseudopotential: 0 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 O 8 2.383338 2.106536 2.106537 6.0000 15.9994 2 2 H 1 1.616662 2.528676 2.528676 1.0000 1.0079 3 2 H 1 2.008973 1.471324 1.471324 1.0000 1.0079 PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 280.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -30 29 Points: 60 PW_GRID| Bounds 2 -30 29 Points: 60 PW_GRID| Bounds 3 -30 29 Points: 60 PW_GRID| Volume element (a.u.^3) 0.2000E-02 Volume (a.u.^3) 431.8934 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 140.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -22 22 Points: 45 PW_GRID| Bounds 2 -22 22 Points: 45 PW_GRID| Bounds 3 -22 22 Points: 45 PW_GRID| Volume element (a.u.^3) 0.4740E-02 Volume (a.u.^3) 431.8934 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 46.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.3124E-01 Volume (a.u.^3) 431.8934 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 15.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 0.1280 Volume (a.u.^3) 431.8934 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 5.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 0.8435 Volume (a.u.^3) 431.8934 PW_GRID| Grid span FULLSPACE POISSON| Solver Martyna-Tuckerman (MT) POISSON| MT| Alpha 7.000 POISSON| MT| Relative cutoff 2.0 POISSON| Periodicity NONE RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -22 22 Points: 45 RS_GRID| Bounds 2 -22 22 Points: 45 RS_GRID| Bounds 3 -22 22 Points: 45 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f68c80acf1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f68c808fb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-2/H2O-field-lsd.inp.out Gaussian exponent of the core charge distribution: 12.500000 Electronic configuration (s p d ...): 1 0 0 0 MOLECULE KIND INFORMATION 1. Molecule kind: H2O Number of atoms: 3 Atom Atomic kind name 1 O 2 H 3 H The name was automatically generated: F Number of molecules: 1 Molecule list: 1 Number of bonds: 2 Number of bends: 1 Number of Urey-Bradley: 1 MOLECULE KIND SET INFORMATION Total Number of bonds: 2 Total Number of bends: 1 Total Number of Urey-Bradley: 1 Total Number of torsions: 0 Total Number of improper: 0 Total Number of opbends: 0 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 6 - Shells: 6 - Primitive Cartesian functions: 44 - Cartesian basis functions: 8 - Spherical basis functions: 8 Maximum angular momentum of the orbital basis functions: 1 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 O 8 0.000000 0.000000 -0.065587 6.0000 15.9994 2 2 H 1 0.000000 -0.757136 0.520545 1.0000 1.0079 3 2 H 1 0.000000 0.757136 0.520545 1.0000 1.0079 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 60 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 2 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 6.748 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f058d358f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f058d33bb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-kp-2/Ar_2.inp.out GLOBAL| Project name Ar GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 16034536 16034536 16034536 16034536 MEMORY| Buffers 118100 118100 118100 118100 MEMORY| Cached 10663080 10663080 10663080 10663080 MEMORY| Slab 949156 949156 949156 949156 MEMORY| SReclaimable 684244 684244 684244 684244 MEMORY| MemLikelyFree 27499960 27499960 27499960 27499960 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. *** WARNING in cryssym.F:166 :: Symmetry library SPGLIB not available *** ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* *** WARNING in qs_environment.F:1411 :: More added MOs requested than *** *** available. The full set of unoccupied MOs will be used. *** TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 2 - Shell sets: 16 - Shells: 16 - Primitive Cartesian functions: 42 - Cartesian basis functions: 38 - Spherical basis functions: 36 Maximum angular momentum of the orbital basis functions: 2 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 18 0 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fd0ae822f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fd0ae805b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-cdft-hirshfeld/HeH-cdft-3.inp.out -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-05 max_scf 2 No outer loop optimization step_size 5.00E-01 PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.2278E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.1054 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 0.4319 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 2.847 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 0.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 6.748 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f2e0c920f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f2e0c903b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-3/si8_wan.inp.out 0.055459 0.000929 AE Potential information for Silicon Description: Bare Coulomb Potential Valence charge only Gaussian exponent of the core charge distribution: 1.623245 Electronic configuration (s p d ...): 2 2 0 0 MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 8 - Shell sets: 24 - Shells: 24 - Primitive Cartesian functions: 144 - Cartesian basis functions: 80 - Spherical basis functions: 72 Maximum angular momentum of the orbital basis functions: 2 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 Si 14 0.000000 0.000000 0.000000 4.0000 28.0855 2 1 Si 14 1.357150 1.357150 1.357150 4.0000 28.0855 3 1 Si 14 0.000000 2.714290 2.714290 4.0000 28.0855 4 1 Si 14 1.357150 4.071440 4.071440 4.0000 28.0855 5 1 Si 14 2.714290 0.000000 2.714290 4.0000 28.0855 6 1 Si 14 4.071440 1.357150 4.071440 4.0000 28.0855 7 1 Si 14 2.714290 2.714290 0.000000 4.0000 28.0855 8 1 Si 14 4.071440 4.071440 1.357150 4.0000 28.0855 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 20 20 -------------------------------------------------------- Mixing method: BROYDEN_MIXING charge density mixing in g-space -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 300.0 Electronic temperature [a.u.]: 9.50E-04 Accuracy threshold: 1.00E-10 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 2 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 5.682 Volume (a.u.^3) 3068.2920 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -7 7 Points: 15 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f0c8d3e1f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f0c8d3c4b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-p-efield/H2O-field-gopt.inp.out xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-cdft-5/He2H-cdft-state-1b.inp.out Atom Kind Element X Y Z Z(eff) Mass 1 1 O 8 0.000000 0.000000 -0.065587 6.0000 15.9994 2 2 H 1 0.000000 -0.757136 0.520545 1.0000 1.0079 3 2 H 1 0.000000 0.757136 0.520545 1.0000 1.0079 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 6 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 100.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -27 26 Points: 54 PW_GRID| Bounds 2 -27 26 Points: 54 PW_GRID| Bounds 3 -27 26 Points: 54 PW_GRID| Volume element (a.u.^3) 0.9257E-02 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 33.3 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -15 14 Points: 30 PW_GRID| Bounds 2 -15 14 Points: 30 PW_GRID| Bounds 3 -15 14 Points: 30 PW_GRID| Volume element (a.u.^3) 0.5399E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 11.1 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 0.2499 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 3.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 4 Points: 9 PW_GRID| Bounds 2 -4 4 Points: 9 PW_GRID| Bounds 3 -4 4 Points: 9 PW_GRID| Volume element (a.u.^3) 2.000 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -27 26 Points: 54 RS_GRID| Bounds 2 -27 26 Points: 54 RS_GRID| Bounds 3 -27 26 Points: 54 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -15 14 Points: 30 RS_GRID| Bounds 2 -15 14 Points: 30 RS_GRID| Bounds 3 -15 14 Points: 30 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -9 8 Points: 18 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 4 Points: 9 RS_GRID| Bounds 2 -4 4 Points: 9 RS_GRID| Bounds 3 -4 4 Points: 9 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7faac0758f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7faac073bb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-gpw-4/H2O-5.inp.out -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-05 max_scf 2 No outer loop optimization step_size 5.00E-01 PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.2278E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.1054 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 0.4319 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 2.847 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 0.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 6.748 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7ff8b3c3ff1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7ff8b3c22b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O-5 GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type MD GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15889364 15889364 15889364 15889364 MEMORY| Buffers 118108 118108 118108 118108 MEMORY| Cached 10663180 10663180 10663180 10663180 MEMORY| Slab 948980 948980 948980 948980 MEMORY| SReclaimable 684284 684284 684284 684284 MEMORY| MemLikelyFree 27354936 27354936 27354936 27354936 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 6 - Shells: 11 - Primitive Cartesian functions: 15 - Cartesian basis functions: 24 - Spherical basis functions: 23 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-04 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fe6c6e75f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fe6c6e58b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-4/H2O-32-xtb-ls-4.inp.out 0.229383 0.023801 2 1 2pz 27.203421 0.701741 7.094099 0.848929 2.538336 0.866990 1.061073 0.621673 0.485195 0.231598 0.229383 0.023801 AE Potential information for Oxygen Description: Bare Coulomb Potential Valence charge only Gaussian exponent of the core charge distribution: 3.753049 Electronic configuration (s p d ...): 2 4 0 0 2. Atomic kind: H Number of atoms: 32 Orbital Basis Set Hydrogen_STO-4G Number of orbital shell sets: 2 Number of orbital shells: 2 Number of primitive Cartesian functions: 16 Number of Cartesian basis functions: 2 Number of spherical basis functions: 2 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 7.611997 0.185361 1.392902 0.237717 0.386963 0.186322 0.128430 0.044590 46.145948 0.000000 7.946714 0.000000 0.638552 0.000000 0.243368 0.000000 2 1 1s 7.611997 -0.978537 1.392902 -1.254927 0.386963 -0.983610 0.128430 -0.235393 46.145948 -0.812513 7.946714 -0.991779 0.638552 1.588063 0.243368 0.632918 AE Potential information for Hydrogen Description: Bare Coulomb Potential Full atomic charge Gaussian exponent of the core charge distribution: 12.500000 Electronic configuration (s p d ...): 1 0 0 0 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 48 - Shell sets: 96 - Shells: 96 - Primitive Cartesian functions: 704 - Cartesian basis functions: 128 - Spherical basis functions: 128 Maximum angular momentum of the orbital basis functions: 1 PW_GRID| Information for grid number 2 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 8.854 Volume (a.u.^3) 51637.5461 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -9 8 Points: 18 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f250046af1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f250044db96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-almo-strong/FH-chain.strong.inp.out **** **** ****** ** PROGRAM STARTED AT 2020-07-11 11:11:12.413 ***** ** *** *** ** PROGRAM STARTED ON 5349b2a5bf08 ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 14711 **** ** ******* ** PROGRAM STARTED IN /workspace/cp2k/regtesting/minimal/sd bg/TEST-minimal-sdbg-2020-07-11_11-11 -03/tests/QS/regtest-almo-strong CP2K| version string: CP2K version 8.0 (Development Version) CP2K| source code revision number: git:f048338 CP2K| cp2kflags: omp CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Sat Jul 11 11:08:28 UTC 2020 CP2K| Program compiled on 5349b2a5bf08 CP2K| Program compiled for minimal CP2K| Data directory path /workspace/cp2k/regtesting/minimal/sdbg/../../..// CP2K| Input file name FH-chain.strong.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name LiF-chain GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15844072 15844072 15844072 15844072 MEMORY| Buffers 118120 118120 118120 118120 MEMORY| Cached 10663188 10663188 10663188 10663188 MEMORY| Slab 949172 949172 949172 949172 MEMORY| SReclaimable 684284 684284 684284 684284 MEMORY| MemLikelyFree 27309664 27309664 27309664 27309664 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 8 - Shell sets: 16 - Shells: 32 - Primitive Cartesian functions: 40 - Cartesian basis functions: 76 - Spherical basis functions: 72 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fb34a00cf1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fb349fefb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-1/tmol.inp.out MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 9 - Atoms: 24 - Shell sets: 54 - Shells: 54 - Primitive Cartesian functions: 368 - Cartesian basis functions: 110 - Spherical basis functions: 104 Maximum angular momentum of the orbital basis functions: 2 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 Ge 32 -1.798539 -2.124492 -0.237809 4.0000 72.6400 2 2 C 6 -0.968460 -0.385760 0.005852 4.0000 12.0107 3 2 C 6 -1.765253 0.735632 0.244832 4.0000 12.0107 4 2 C 6 -1.204095 2.000648 0.331057 4.0000 12.0107 5 2 C 6 0.155083 2.183834 0.121358 4.0000 12.0107 6 2 C 6 0.943659 1.075285 -0.141738 4.0000 12.0107 7 2 C 6 0.412690 -0.211067 -0.142105 4.0000 12.0107 8 3 Br 35 2.817683 1.208371 -0.613732 7.0000 79.9040 9 4 Se 34 0.754077 4.013683 0.160652 6.0000 78.9600 10 5 H 1 1.276395 3.948965 1.505565 1.0000 1.0079 11 6 As 33 1.553780 -1.729733 -0.535173 5.0000 74.9216 12 5 H 1 -1.253094 -2.818927 -1.434696 1.0000 1.0079 13 5 H 1 -3.259069 -1.913945 -0.452731 1.0000 1.0079 14 5 H 1 -1.638896 -3.025644 0.934728 1.0000 1.0079 15 5 H 1 -2.841185 0.623573 0.365690 1.0000 1.0079 16 5 H 1 -1.830122 2.860512 0.537103 1.0000 1.0079 17 5 H 1 0.825445 -2.648881 0.399165 1.0000 1.0079 18 5 H 1 2.564520 -1.449969 0.510414 1.0000 1.0079 19 7 N 7 5.422619 1.302225 -1.392540 5.0000 14.0067 20 5 H 1 5.591728 2.289646 -1.531823 1.0000 1.0079 21 5 H 1 6.036024 0.945161 -0.679039 1.0000 1.0079 22 5 H 1 5.555133 0.804772 -2.257343 1.0000 1.0079 23 8 Cu 29 2.962705 3.745297 -0.752629 11.0000 63.5460 24 9 Cl 17 4.806674 4.585255 -1.432961 7.0000 35.4530 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -22 22 Points: 45 PW_GRID| Bounds 2 -22 22 Points: 45 PW_GRID| Bounds 3 -22 22 Points: 45 PW_GRID| Volume element (a.u.^3) 9.257 Volume (a.u.^3) 843541.8229 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -22 22 Points: 45 RS_GRID| Bounds 2 -22 22 Points: 45 RS_GRID| Bounds 3 -22 22 Points: 45 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fdce06abf1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fdce068eb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-5/Ru_geo.inp.out GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15808672 15808672 15808672 15808672 MEMORY| Buffers 118120 118120 118120 118120 MEMORY| Cached 10663216 10663216 10663216 10663216 MEMORY| Slab 949168 949168 949168 949168 MEMORY| SReclaimable 684284 684284 684284 684284 MEMORY| MemLikelyFree 27274292 27274292 27274292 27274292 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in cryssym.F:166 :: Symmetry library SPGLIB not available *** ##### ##### # ####### ###### # # # # # # # # # # # # ## ## # # # # # ##### # ## ## # ###### # # # # # ### # # # # # # # # ## ## # # # #### # ##### # ## ## # ###### Version 1.0 J. Hutter and A. Hehn EWALD| Summation is done by: SPME EWALD| Alpha parameter [ ANGSTROM^-1] 1.8897 EWALD| Real Space Cutoff [ ANGSTROM] 1.7854 EWALD| G-space max. Miller index 15 15 25 EWALD| Spline interpolation order 6 *** WARNING in qs_environment.F:1411 :: More added MOs requested than *** *** available. The full set of unoccupied MOs will be used. *** TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 2 - Shell sets: 6 - Shells: 6 - Primitive Cartesian functions: 36 - Cartesian basis functions: 20 - Spherical basis functions: 18 Maximum angular momentum of the orbital basis functions: 2 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 500 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 10 0 -------------------------------------------------------- Mixing method: BROYDEN_MIXING charge density mixing in g-space -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 300.0 Electronic temperature [a.u.]: 9.50E-04 Accuracy threshold: 1.00E-10 -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fe4c10b5f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fe4c1098b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-debug-1/h2o_periodic.inp.out GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name dipole GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type DEBUG GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15833920 15833920 15833920 15833920 MEMORY| Buffers 118108 118108 118108 118108 MEMORY| Cached 10663200 10663200 10663200 10663200 MEMORY| Slab 949044 949044 949044 949044 MEMORY| SReclaimable 684284 684284 684284 684284 MEMORY| MemLikelyFree 27299512 27299512 27299512 27299512 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 4 - Shells: 9 - Primitive Cartesian functions: 13 - Cartesian basis functions: 18 - Spherical basis functions: 17 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 10 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-07 max_scf 10 No outer loop optimization step_size 5.00E-01 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fb7a6745f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fb7a6728b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-cdft-diag/He2-mixed-cdft-diag-3.inp.out MEMORY| MemLikelyFree 27279476 27279476 27279476 27279476 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 MIXED_ENV| Number of created MPI groups: 1 MIXED_ENV| Task to group correspondence: ( 0 : 0) CELL_TOP| Volume [angstrom^3]: 216.000000 CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 216.000000 CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000000 CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000000 CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL_REF| Volume [angstrom^3]: 216.000000 CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7ff0ab084f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7ff0ab067b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-kp-2/Ar_3.inp.out GLOBAL| Project name Ar GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15869016 15869016 15869016 15869016 MEMORY| Buffers 118152 118152 118152 118152 MEMORY| Cached 10663256 10663256 10663256 10663256 MEMORY| Slab 949176 949176 949176 949176 MEMORY| SReclaimable 684284 684284 684284 684284 MEMORY| MemLikelyFree 27334708 27334708 27334708 27334708 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. *** WARNING in cryssym.F:166 :: Symmetry library SPGLIB not available *** ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* *** WARNING in qs_environment.F:1411 :: More added MOs requested than *** *** available. The full set of unoccupied MOs will be used. *** TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 2 - Shell sets: 16 - Shells: 16 - Primitive Cartesian functions: 42 - Cartesian basis functions: 38 - Spherical basis functions: 36 Maximum angular momentum of the orbital basis functions: 2 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 18 0 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f0d6bbc7f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f0d6bbaab96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-gpw-8/bug_ai_moments.inp.out GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name bug_ai_moments GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15843304 15843304 15843304 15843304 MEMORY| Buffers 118120 118120 118120 118120 MEMORY| Cached 10663188 10663188 10663188 10663188 MEMORY| Slab 949180 949180 949180 949180 MEMORY| SReclaimable 684284 684284 684284 684284 MEMORY| MemLikelyFree 27308896 27308896 27308896 27308896 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 1 - Shell sets: 7 - Shells: 8 - Primitive Cartesian functions: 13 - Cartesian basis functions: 27 - Spherical basis functions: 24 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 3 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 45 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E+00 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E+00 max_scf 45 No outer loop optimization step_size 5.00E-01 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fdd652a3f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fdd65286b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-gpw-5/si8_pmix.inp.out SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 5 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-07 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 20 20 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 5000.0 Electronic temperature [a.u.]: 1.58E-02 Accuracy threshold: 1.00E-10 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 20.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.7810E-01 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 6.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -6 5 Points: 12 PW_GRID| Bounds 2 -6 5 Points: 12 PW_GRID| Bounds 3 -6 5 Points: 12 PW_GRID| Volume element (a.u.^3) 0.6248 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 2.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 2.109 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 0.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -2 1 Points: 4 PW_GRID| Bounds 2 -2 1 Points: 4 PW_GRID| Bounds 3 -2 1 Points: 4 PW_GRID| Volume element (a.u.^3) 16.87 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -6 5 Points: 12 RS_GRID| Bounds 2 -6 5 Points: 12 RS_GRID| Bounds 3 -6 5 Points: 12 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -2 1 Points: 4 RS_GRID| Bounds 2 -2 1 Points: 4 RS_GRID| Bounds 3 -2 1 Points: 4 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fc07ee46f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fc07ee29b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-cdft-hirshfeld/HeH-cdft-4.inp.out -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-05 max_scf 2 No outer loop optimization step_size 5.00E-01 PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.2278E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.1054 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 0.4319 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 2.847 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 0.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 6.748 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f0c09b3ff1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f0c09b22b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-pod/hellium-pbe-4A.inp.out xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-2/HF-field.inp.out GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name hellium-pbe-4A GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 16310764 16310764 16310764 16310764 MEMORY| Buffers 118048 118048 118048 118048 MEMORY| Cached 10662364 10662364 10662364 10662364 MEMORY| Slab 949540 949540 949540 949540 MEMORY| SReclaimable 684088 684088 684088 684088 MEMORY| MemLikelyFree 27775264 27775264 27775264 27775264 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 2 - Shell sets: 4 - Shells: 6 - Primitive Cartesian functions: 12 - Cartesian basis functions: 10 - Spherical basis functions: 10 Maximum angular momentum of- Orbital basis functions: 1 - Local part of the GTH pseudopotential: 2 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 25 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 2 2 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fbfce6f0f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fbfce6d3b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name HF-field GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY_FORCE GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15896828 15896828 15896828 15896828 MEMORY| Buffers 118152 118152 118152 118152 MEMORY| Cached 10663256 10663256 10663256 10663256 MEMORY| Slab 949176 949176 949176 949176 MEMORY| SReclaimable 684284 684284 684284 684284 MEMORY| MemLikelyFree 27362520 27362520 27362520 27362520 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** ##### ##### # ####### ###### # # # # # # # # # # # # ## ## # # # # # ##### # ## ## # ###### # # # # # ### # # # # # # # # ## ## # # # #### # ##### # ## ## # ###### Version 1.0 J. Hutter and A. Hehn EWALD| Summation is done by: SPME EWALD| Alpha parameter [ ANGSTROM^-1] 1.0000 EWALD| Real Space Cutoff [ ANGSTROM] 3.3739 EWALD| G-space max. Miller index 75 75 75 EWALD| Spline interpolation order 6 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 2 - Shell sets: 4 - Shells: 4 - Primitive Cartesian functions: 28 - Cartesian basis functions: 6 - Spherical basis functions: 6 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 90 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-08 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f72fd3a4f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f72fd387b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-4/H2O-32-xtb-ls-5.inp.out 0.229383 0.023801 2 1 2pz 27.203421 0.701741 7.094099 0.848929 2.538336 0.866990 1.061073 0.621673 0.485195 0.231598 0.229383 0.023801 AE Potential information for Oxygen Description: Bare Coulomb Potential Valence charge only Gaussian exponent of the core charge distribution: 3.753049 Electronic configuration (s p d ...): 2 4 0 0 2. Atomic kind: H Number of atoms: 32 Orbital Basis Set Hydrogen_STO-4G Number of orbital shell sets: 2 Number of orbital shells: 2 Number of primitive Cartesian functions: 16 Number of Cartesian basis functions: 2 Number of spherical basis functions: 2 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 7.611997 0.185361 1.392902 0.237717 0.386963 0.186322 0.128430 0.044590 46.145948 0.000000 7.946714 0.000000 0.638552 0.000000 0.243368 0.000000 2 1 1s 7.611997 -0.978537 1.392902 -1.254927 0.386963 -0.983610 0.128430 -0.235393 46.145948 -0.812513 7.946714 -0.991779 0.638552 1.588063 0.243368 0.632918 AE Potential information for Hydrogen Description: Bare Coulomb Potential Full atomic charge Gaussian exponent of the core charge distribution: 12.500000 Electronic configuration (s p d ...): 1 0 0 0 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 48 - Shell sets: 96 - Shells: 96 - Primitive Cartesian functions: 704 - Cartesian basis functions: 128 - Spherical basis functions: 128 Maximum angular momentum of the orbital basis functions: 1 PW_GRID| Information for grid number 2 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 8.854 Volume (a.u.^3) 51637.5461 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -9 8 Points: 18 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f63dd515f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f63dd4f8b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-cdft-5/He2H-cdft-state-2a.inp.out xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-1/h2.inp.out -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-05 max_scf 2 No outer loop optimization step_size 5.00E-01 PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.2278E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.1054 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 0.4319 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 2.847 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 0.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 6.748 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fe2a65ddf1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fe2a65c0b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? CP2K| Program compiled for minimal CP2K| Data directory path /workspace/cp2k/regtesting/minimal/sdbg/../../..// CP2K| Input file name h2.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2 GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type DEBUG GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15768748 15768748 15768748 15768748 MEMORY| Buffers 118160 118160 118160 118160 MEMORY| Cached 10663448 10663448 10663448 10663448 MEMORY| Slab 948900 948900 948900 948900 MEMORY| SReclaimable 684284 684284 684284 684284 MEMORY| MemLikelyFree 27234640 27234640 27234640 27234640 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** ##### ##### # ####### ###### # # # # # # # # # # # # ## ## # # # # # ##### # ## ## # ###### # # # # # ### # # # # # # # # ## ## # # # #### # ##### # ## ## # ###### Version 1.0 J. Hutter and A. Hehn TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 2 - Shell sets: 4 - Shells: 4 - Primitive Cartesian functions: 32 - Cartesian basis functions: 4 - Spherical basis functions: 4 Maximum angular momentum of the orbital basis functions: 0 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-10 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7faf7b4daf1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7faf7b4bdb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-gpw-4/H2O-6.inp.out GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O-6 GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY_FORCE GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15719672 15719672 15719672 15719672 MEMORY| Buffers 118160 118160 118160 118160 MEMORY| Cached 10663448 10663448 10663448 10663448 MEMORY| Slab 948900 948900 948900 948900 MEMORY| SReclaimable 684284 684284 684284 684284 MEMORY| MemLikelyFree 27185564 27185564 27185564 27185564 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 6 - Shells: 11 - Primitive Cartesian functions: 15 - Cartesian basis functions: 24 - Spherical basis functions: 23 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-04 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 1 0 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f7841c7ff1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f7841c62b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-3/si_kp.inp.out GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15791808 15791808 15791808 15791808 MEMORY| Buffers 118160 118160 118160 118160 MEMORY| Cached 10663348 10663348 10663348 10663348 MEMORY| Slab 949048 949048 949048 949048 MEMORY| SReclaimable 684284 684284 684284 684284 MEMORY| MemLikelyFree 27257600 27257600 27257600 27257600 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in cryssym.F:166 :: Symmetry library SPGLIB not available *** ##### ##### # ####### ###### # # # # # # # # # # # # ## ## # # # # # ##### # ## ## # ###### # # # # # ### # # # # # # # # ## ## # # # #### # ##### # ## ## # ###### Version 1.0 J. Hutter and A. Hehn EWALD| Summation is done by: SPME EWALD| Alpha parameter [ ANGSTROM^-1] 1.0000 EWALD| Real Space Cutoff [ ANGSTROM] 3.3739 EWALD| G-space max. Miller index 75 75 75 EWALD| Spline interpolation order 6 *** WARNING in qs_environment.F:1411 :: More added MOs requested than *** *** available. The full set of unoccupied MOs will be used. *** TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 8 - Shell sets: 24 - Shells: 24 - Primitive Cartesian functions: 144 - Cartesian basis functions: 80 - Spherical basis functions: 72 Maximum angular momentum of the orbital basis functions: 2 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 56 0 -------------------------------------------------------- Mixing method: BROYDEN_MIXING charge density mixing in g-space -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 1000.0 Electronic temperature [a.u.]: 3.17E-03 Accuracy threshold: 1.00E-10 -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f2e3bc1ef1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f2e3bc01b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-p-efield/H2O-field-gopt-lsd.inp.out Atom Kind Element X Y Z Z(eff) Mass 1 1 O 8 0.000000 0.000000 -0.065587 6.0000 15.9994 2 2 H 1 0.000000 -0.757136 0.520545 1.0000 1.0079 3 2 H 1 0.000000 0.757136 0.520545 1.0000 1.0079 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 5 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 100.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -27 26 Points: 54 PW_GRID| Bounds 2 -27 26 Points: 54 PW_GRID| Bounds 3 -27 26 Points: 54 PW_GRID| Volume element (a.u.^3) 0.9257E-02 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 33.3 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -15 14 Points: 30 PW_GRID| Bounds 2 -15 14 Points: 30 PW_GRID| Bounds 3 -15 14 Points: 30 PW_GRID| Volume element (a.u.^3) 0.5399E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 11.1 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 0.2499 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 3.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 4 Points: 9 PW_GRID| Bounds 2 -4 4 Points: 9 PW_GRID| Bounds 3 -4 4 Points: 9 PW_GRID| Volume element (a.u.^3) 2.000 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -27 26 Points: 54 RS_GRID| Bounds 2 -27 26 Points: 54 RS_GRID| Bounds 3 -27 26 Points: 54 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -15 14 Points: 30 RS_GRID| Bounds 2 -15 14 Points: 30 RS_GRID| Bounds 3 -15 14 Points: 30 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -9 8 Points: 18 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 4 Points: 9 RS_GRID| Bounds 2 -4 4 Points: 9 RS_GRID| Bounds 3 -4 4 Points: 9 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f98fb914f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f98fb8f7b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-gpw-2-3/hcn_ts.inp.out eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-06 max_scf 1 No outer loop optimization step_size 5.00E-01 PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -32 31 Points: 64 PW_GRID| Bounds 2 -32 31 Points: 64 PW_GRID| Bounds 3 -32 31 Points: 64 PW_GRID| Volume element (a.u.^3) 0.2574E-01 Volume (a.u.^3) 6748.3346 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 25.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -22 22 Points: 45 PW_GRID| Bounds 2 -22 22 Points: 45 PW_GRID| Bounds 3 -22 22 Points: 45 PW_GRID| Volume element (a.u.^3) 0.7406E-01 Volume (a.u.^3) 6748.3346 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 8.3 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 12 Points: 25 PW_GRID| Bounds 2 -12 12 Points: 25 PW_GRID| Bounds 3 -12 12 Points: 25 PW_GRID| Volume element (a.u.^3) 0.4319 Volume (a.u.^3) 6748.3346 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 2.8 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 2.000 Volume (a.u.^3) 6748.3346 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 0.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 4 Points: 9 PW_GRID| Bounds 2 -4 4 Points: 9 PW_GRID| Bounds 3 -4 4 Points: 9 PW_GRID| Volume element (a.u.^3) 9.257 Volume (a.u.^3) 6748.3346 PW_GRID| Grid span FULLSPACE POISSON| Solver Martyna-Tuckerman (MT) POISSON| MT| Alpha 7.000 POISSON| MT| Relative cutoff 2.0 POISSON| Periodicity NONE RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -22 22 Points: 45 RS_GRID| Bounds 2 -22 22 Points: 45 RS_GRID| Bounds 3 -22 22 Points: 45 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -12 12 Points: 25 RS_GRID| Bounds 2 -12 12 Points: 25 RS_GRID| Bounds 3 -12 12 Points: 25 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -4 4 Points: 9 RS_GRID| Bounds 2 -4 4 Points: 9 RS_GRID| Bounds 3 -4 4 Points: 9 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f341cc9ef1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f341cc81b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-cdft-diag/He2-mixed-cdft-diag-5.inp.out MEMORY| MemLikelyFree 27202328 27202328 27202328 27202328 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 MIXED_ENV| Number of created MPI groups: 1 MIXED_ENV| Task to group correspondence: ( 0 : 0) CELL_TOP| Volume [angstrom^3]: 216.000000 CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 216.000000 CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000000 CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000000 CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL_REF| Volume [angstrom^3]: 216.000000 CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7ff6a098bf1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7ff6a096eb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-gpw-5/si8_kerker.inp.out SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 5 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-07 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 20 20 -------------------------------------------------------- Mixing method: KERKER_MIXING charge density mixing in g-space -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 5000.0 Electronic temperature [a.u.]: 1.58E-02 Accuracy threshold: 1.00E-10 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 20.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.7810E-01 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 6.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -6 5 Points: 12 PW_GRID| Bounds 2 -6 5 Points: 12 PW_GRID| Bounds 3 -6 5 Points: 12 PW_GRID| Volume element (a.u.^3) 0.6248 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 2.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 2.109 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 0.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -2 1 Points: 4 PW_GRID| Bounds 2 -2 1 Points: 4 PW_GRID| Bounds 3 -2 1 Points: 4 PW_GRID| Volume element (a.u.^3) 16.87 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -6 5 Points: 12 RS_GRID| Bounds 2 -6 5 Points: 12 RS_GRID| Bounds 3 -6 5 Points: 12 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -2 1 Points: 4 RS_GRID| Bounds 2 -2 1 Points: 4 RS_GRID| Bounds 3 -2 1 Points: 4 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fbeee45df1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fbeee440b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-tddfpt-3/ch2o_t1.inp.out GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name CH2O_t-1 GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 16046328 16046328 16046328 16046328 MEMORY| Buffers 118080 118080 118080 118080 MEMORY| Cached 10662836 10662836 10662836 10662836 MEMORY| Slab 950016 950016 950016 950016 MEMORY| SReclaimable 684168 684168 684168 684168 MEMORY| MemLikelyFree 27511412 27511412 27511412 27511412 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 3 - Atoms: 4 - Shell sets: 8 - Shells: 16 - Primitive Cartesian functions: 20 - Cartesian basis functions: 38 - Spherical basis functions: 36 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f78d2ff4f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f78d2fd7b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-kp-2/Al_1_4.inp.out 0.078268 0.008319 1 5 4dxz 1.212902 0.491779 0.454181 0.149912 0.242419 0.143839 0.078268 0.008319 1 5 4dy2 1.212902 0.283929 0.454181 0.086552 0.242419 0.083045 0.078268 0.004803 1 5 4dyz 1.212902 0.491779 0.454181 0.149912 0.242419 0.143839 0.078268 0.008319 1 5 4dz2 1.212902 0.283929 0.454181 0.086552 0.242419 0.083045 0.078268 0.004803 GTH Potential information for GTH-PBE-q3 Description: Goedecker-Teter-Hutter pseudopotential Goedecker et al., PRB 54, 1703 (1996) Hartwigsen et al., PRB 58, 3641 (1998) Krack, TCA 114, 145 (2005) Gaussian exponent of the core charge distribution: 2.469136 Electronic configuration (s p d ...): 2 1 Parameters of the local part of the GTH pseudopotential: rloc C1 C2 C3 C4 0.450000 -7.554761 Parameters of the non-local part of the GTH pseudopotential: l r(l) h(i,j,l) 0 0.487435 6.959938 -1.888836 -1.888836 2.438477 1 0.562189 1.865299 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 4 - Shell sets: 4 - Shells: 20 - Primitive Cartesian functions: 16 - Cartesian basis functions: 56 - Spherical basis functions: 52 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 0 - Non-local part of the GTH pseudopotential: 2 *** WARNING in cryssym.F:166 :: Symmetry library SPGLIB not available *** Crystal Symmetry Information SPGLIB for Crystal Symmetry Information determination is not availale SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 300 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-08 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 4 0 -------------------------------------------------------- Mixing method: BROYDEN_MIXING charge density mixing in g-space -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 600.0 Electronic temperature [a.u.]: 1.90E-03 Accuracy threshold: 1.00E-10 -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fb794cc1f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fb794ca4b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-kp-3/cc1.inp.out GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name C GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type GEO_OPT GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15819252 15819252 15819252 15819252 MEMORY| Buffers 118216 118216 118216 118216 MEMORY| Cached 10664312 10664312 10664312 10664312 MEMORY| Slab 949412 949412 949412 949412 MEMORY| SReclaimable 684552 684552 684552 684552 MEMORY| MemLikelyFree 27286332 27286332 27286332 27286332 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. *** WARNING in cryssym.F:166 :: Symmetry library SPGLIB not available *** ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 8 - Shell sets: 8 - Shells: 16 - Primitive Cartesian functions: 32 - Cartesian basis functions: 32 - Spherical basis functions: 32 Maximum angular momentum of- Orbital basis functions: 1 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-04 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: BROYDEN_MIXING charge density mixing in g-space -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fc76beb0f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fc76be93b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/Pimd/regtest-1/h2o_pint_qs_nve.inp.out GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name h2o_pint_qs_nve GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type PINT GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15821516 15821516 15821516 15821516 MEMORY| Buffers 118196 118196 118196 118196 MEMORY| Cached 10663984 10663984 10663984 10663984 MEMORY| Slab 949396 949396 949396 949396 MEMORY| SReclaimable 684444 684444 684444 684444 MEMORY| MemLikelyFree 27288140 27288140 27288140 27288140 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 6 - Shells: 11 - Primitive Cartesian functions: 15 - Cartesian basis functions: 24 - Spherical basis functions: 23 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-04 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f11ebb31f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f11ebb14b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-pao-2/H2O_pao_exp.inp.out EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx - Non-local part of the GTH pseudopotential: 0 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 O 8 2.383338 2.106536 2.106537 6.0000 15.9994 2 2 H 1 1.616662 2.528676 2.528676 1.0000 1.0079 3 2 H 1 2.008973 1.471324 1.471324 1.0000 1.0079 PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 280.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -30 29 Points: 60 PW_GRID| Bounds 2 -30 29 Points: 60 PW_GRID| Bounds 3 -30 29 Points: 60 PW_GRID| Volume element (a.u.^3) 0.2000E-02 Volume (a.u.^3) 431.8934 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 140.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -22 22 Points: 45 PW_GRID| Bounds 2 -22 22 Points: 45 PW_GRID| Bounds 3 -22 22 Points: 45 PW_GRID| Volume element (a.u.^3) 0.4740E-02 Volume (a.u.^3) 431.8934 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 46.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.3124E-01 Volume (a.u.^3) 431.8934 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 15.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 0.1280 Volume (a.u.^3) 431.8934 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 5.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 0.8435 Volume (a.u.^3) 431.8934 PW_GRID| Grid span FULLSPACE POISSON| Solver Martyna-Tuckerman (MT) POISSON| MT| Alpha 7.000 POISSON| MT| Relative cutoff 2.0 POISSON| Periodicity NONE RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -22 22 Points: 45 RS_GRID| Bounds 2 -22 22 Points: 45 RS_GRID| Bounds 3 -22 22 Points: 45 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fb411296f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fb411279b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-gpw-8/si8_broy_stm.inp.out SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 5 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 20 20 -------------------------------------------------------- Mixing method: BROYDEN_MIXING charge density mixing in g-space -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 300.0 Electronic temperature [a.u.]: 9.50E-04 Accuracy threshold: 1.00E-10 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -18 17 Points: 36 PW_GRID| Bounds 2 -18 17 Points: 36 PW_GRID| Bounds 3 -48 47 Points: 96 PW_GRID| Volume element (a.u.^3) 0.2466E-01 Volume (a.u.^3) 3068.2920 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -10 9 Points: 20 PW_GRID| Bounds 2 -10 9 Points: 20 PW_GRID| Bounds 3 -27 26 Points: 54 PW_GRID| Volume element (a.u.^3) 0.1421 Volume (a.u.^3) 3068.2920 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -6 5 Points: 12 PW_GRID| Bounds 2 -6 5 Points: 12 PW_GRID| Bounds 3 -16 15 Points: 32 PW_GRID| Volume element (a.u.^3) 0.6659 Volume (a.u.^3) 3068.2920 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 2.663 Volume (a.u.^3) 3068.2920 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -18 17 Points: 36 RS_GRID| Bounds 2 -18 17 Points: 36 RS_GRID| Bounds 3 -48 47 Points: 96 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -10 9 Points: 20 RS_GRID| Bounds 2 -10 9 Points: 20 RS_GRID| Bounds 3 -27 26 Points: 54 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -6 5 Points: 12 RS_GRID| Bounds 2 -6 5 Points: 12 RS_GRID| Bounds 3 -16 15 Points: 32 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -9 8 Points: 18 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f8e7145ef1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f8e71441b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-2/HF-field-gopt.inp.out GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name HF GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type GEO_OPT GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15730524 15730524 15730524 15730524 MEMORY| Buffers 118216 118216 118216 118216 MEMORY| Cached 10664324 10664324 10664324 10664324 MEMORY| Slab 949412 949412 949412 949412 MEMORY| SReclaimable 684552 684552 684552 684552 MEMORY| MemLikelyFree 27197616 27197616 27197616 27197616 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** ##### ##### # ####### ###### # # # # # # # # # # # # ## ## # # # # # ##### # ## ## # ###### # # # # # ### # # # # # # # # ## ## # # # #### # ##### # ## ## # ###### Version 1.0 J. Hutter and A. Hehn TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 2 - Shell sets: 4 - Shells: 4 - Primitive Cartesian functions: 28 - Cartesian basis functions: 6 - Spherical basis functions: 6 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-08 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-05 max_scf 50 No outer loop optimization step_size 5.00E-01 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fb9e6c84f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fb9e6c67b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-gpw-4/H2-geo-1.inp.out GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2-geo-1 GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type GEO_OPT GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15787692 15787692 15787692 15787692 MEMORY| Buffers 118232 118232 118232 118232 MEMORY| Cached 10664340 10664340 10664340 10664340 MEMORY| Slab 949472 949472 949472 949472 MEMORY| SReclaimable 684552 684552 684552 684552 MEMORY| MemLikelyFree 27254816 27254816 27254816 27254816 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 2 - Shell sets: 4 - Shells: 6 - Primitive Cartesian functions: 10 - Cartesian basis functions: 10 - Spherical basis functions: 10 Maximum angular momentum of- Orbital basis functions: 1 - Local part of the GTH pseudopotential: 2 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f4a75281f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f4a75264b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-debug-1/h2o_gga.inp.out GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name dipole GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type DEBUG GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15746140 15746140 15746140 15746140 MEMORY| Buffers 118172 118172 118172 118172 MEMORY| Cached 10663440 10663440 10663440 10663440 MEMORY| Slab 949140 949140 949140 949140 MEMORY| SReclaimable 684284 684284 684284 684284 MEMORY| MemLikelyFree 27212036 27212036 27212036 27212036 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 4 - Shells: 9 - Primitive Cartesian functions: 13 - Cartesian basis functions: 18 - Spherical basis functions: 17 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 10 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-07 max_scf 10 No outer loop optimization step_size 5.00E-01 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f119ec27f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f119ec0ab96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-gpw-2-3/hcn_ts_r.inp.out Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f26b144df1f in ??? #1 0x7f26b144de97 in ??? #2 0x7f26b144f800 in ??? #3 0x2d5f309 in ??? #4 0x2d5ca43 in ??? #5 0x2c3eee4 in ??? #6 0x2d5fdcb in ??? #7 0x2d5f71d in ??? #8 0x2d04b19 in ??? #9 0x2a0cb42 in ??? #10 0x7f89e3 in ??? #11 0x7fd4de in ??? #12 0x41ad11 in ??? #13 0x41651f in ??? #14 0x40740d in ??? #15 0x40754f in ??? #16 0x7f26b1430b96 in ??? #17 0x404c89 in ??? #18 0xffffffffffffffff in ??? EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-sccs-3/H2O_sccs_td_cd5.inp.out 1 1 O 8 4.999987 4.560677 4.560677 6.0000 15.9994 2 2 H 1 5.000000 4.453602 5.532759 1.0000 1.0079 3 2 H 1 5.000000 5.532759 4.453602 1.0000 1.0079 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 300 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-03 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 120.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -37 37 Points: 75 PW_GRID| Bounds 2 -37 37 Points: 75 PW_GRID| Bounds 3 -37 37 Points: 75 PW_GRID| Volume element (a.u.^3) 0.8190E-02 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 40.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -22 22 Points: 45 PW_GRID| Bounds 2 -22 22 Points: 45 PW_GRID| Bounds 3 -22 22 Points: 45 PW_GRID| Volume element (a.u.^3) 0.3792E-01 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 13.3 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 12 Points: 25 PW_GRID| Bounds 2 -12 12 Points: 25 PW_GRID| Bounds 3 -12 12 Points: 25 PW_GRID| Volume element (a.u.^3) 0.2211 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 4.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 1.024 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -37 37 Points: 75 RS_GRID| Bounds 2 -37 37 Points: 75 RS_GRID| Bounds 3 -37 37 Points: 75 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -22 22 Points: 45 RS_GRID| Bounds 2 -22 22 Points: 45 RS_GRID| Bounds 3 -22 22 Points: 45 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -12 12 Points: 25 RS_GRID| Bounds 2 -12 12 Points: 25 RS_GRID| Bounds 3 -12 12 Points: 25 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f8335d1cf1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f8335cffb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-4/H2O-32-xtb-ls-6.inp.out xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-1/h2_kab.inp.out 0.229383 0.023801 2 1 2pz 27.203421 0.701741 7.094099 0.848929 2.538336 0.866990 1.061073 0.621673 0.485195 0.231598 0.229383 0.023801 AE Potential information for Oxygen Description: Bare Coulomb Potential Valence charge only Gaussian exponent of the core charge distribution: 3.753049 Electronic configuration (s p d ...): 2 4 0 0 2. Atomic kind: H Number of atoms: 32 Orbital Basis Set Hydrogen_STO-4G Number of orbital shell sets: 2 Number of orbital shells: 2 Number of primitive Cartesian functions: 16 Number of Cartesian basis functions: 2 Number of spherical basis functions: 2 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 7.611997 0.185361 1.392902 0.237717 0.386963 0.186322 0.128430 0.044590 46.145948 0.000000 7.946714 0.000000 0.638552 0.000000 0.243368 0.000000 2 1 1s 7.611997 -0.978537 1.392902 -1.254927 0.386963 -0.983610 0.128430 -0.235393 46.145948 -0.812513 7.946714 -0.991779 0.638552 1.588063 0.243368 0.632918 AE Potential information for Hydrogen Description: Bare Coulomb Potential Full atomic charge Gaussian exponent of the core charge distribution: 12.500000 Electronic configuration (s p d ...): 1 0 0 0 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 48 - Shell sets: 96 - Shells: 96 - Primitive Cartesian functions: 704 - Cartesian basis functions: 128 - Spherical basis functions: 128 Maximum angular momentum of the orbital basis functions: 1 PW_GRID| Information for grid number 2 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 8.854 Volume (a.u.^3) 51637.5461 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -9 8 Points: 18 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f885d1eff1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f885d1d2b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? CP2K| Program compiled for minimal CP2K| Data directory path /workspace/cp2k/regtesting/minimal/sdbg/../../..// CP2K| Input file name h2_kab.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2 GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type DEBUG GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15766552 15766552 15766552 15766552 MEMORY| Buffers 118232 118232 118232 118232 MEMORY| Cached 10664340 10664340 10664340 10664340 MEMORY| Slab 949472 949472 949472 949472 MEMORY| SReclaimable 684552 684552 684552 684552 MEMORY| MemLikelyFree 27233676 27233676 27233676 27233676 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** ##### ##### # ####### ###### # # # # # # # # # # # # ## ## # # # # # ##### # ## ## # ###### # # # # # ### # # # # # # # # ## ## # # # #### # ##### # ## ## # ###### Version 1.0 J. Hutter and A. Hehn TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 2 - Shell sets: 4 - Shells: 4 - Primitive Cartesian functions: 32 - Cartesian basis functions: 4 - Spherical basis functions: 4 Maximum angular momentum of the orbital basis functions: 0 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-10 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f6d3c552f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f6d3c535b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-cdft-5/He2H-cdft-state-2b.inp.out -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-05 max_scf 2 No outer loop optimization step_size 5.00E-01 PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.2278E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.1054 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 0.4319 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 2.847 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 0.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 6.748 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f1e3e313f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f1e3e2f6b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-gpw-5/si8_pulay.inp.out SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 5 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-07 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 20 20 -------------------------------------------------------- Mixing method: PULAY_MIXING charge density mixing in g-space -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 5000.0 Electronic temperature [a.u.]: 1.58E-02 Accuracy threshold: 1.00E-10 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 20.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.7810E-01 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 6.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -6 5 Points: 12 PW_GRID| Bounds 2 -6 5 Points: 12 PW_GRID| Bounds 3 -6 5 Points: 12 PW_GRID| Volume element (a.u.^3) 0.6248 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 2.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 2.109 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 0.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -2 1 Points: 4 PW_GRID| Bounds 2 -2 1 Points: 4 PW_GRID| Bounds 3 -2 1 Points: 4 PW_GRID| Volume element (a.u.^3) 16.87 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -6 5 Points: 12 RS_GRID| Bounds 2 -6 5 Points: 12 RS_GRID| Bounds 3 -6 5 Points: 12 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -2 1 Points: 4 RS_GRID| Bounds 2 -2 1 Points: 4 RS_GRID| Bounds 3 -2 1 Points: 4 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f75d3ba6f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f75d3b89b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-3/tmol.inp.out MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 9 - Atoms: 24 - Shell sets: 54 - Shells: 54 - Primitive Cartesian functions: 368 - Cartesian basis functions: 110 - Spherical basis functions: 104 Maximum angular momentum of the orbital basis functions: 2 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 Ge 32 -1.798539 -2.124492 -0.237809 4.0000 72.6400 2 2 C 6 -0.968460 -0.385760 0.005852 4.0000 12.0107 3 2 C 6 -1.765253 0.735632 0.244832 4.0000 12.0107 4 2 C 6 -1.204095 2.000648 0.331057 4.0000 12.0107 5 2 C 6 0.155083 2.183834 0.121358 4.0000 12.0107 6 2 C 6 0.943659 1.075285 -0.141738 4.0000 12.0107 7 2 C 6 0.412690 -0.211067 -0.142105 4.0000 12.0107 8 3 Br 35 2.817683 1.208371 -0.613732 7.0000 79.9040 9 4 Se 34 0.754077 4.013683 0.160652 6.0000 78.9600 10 5 H 1 1.276395 3.948965 1.505565 1.0000 1.0079 11 6 As 33 1.553780 -1.729733 -0.535173 5.0000 74.9216 12 5 H 1 -1.253094 -2.818927 -1.434696 1.0000 1.0079 13 5 H 1 -3.259069 -1.913945 -0.452731 1.0000 1.0079 14 5 H 1 -1.638896 -3.025644 0.934728 1.0000 1.0079 15 5 H 1 -2.841185 0.623573 0.365690 1.0000 1.0079 16 5 H 1 -1.830122 2.860512 0.537103 1.0000 1.0079 17 5 H 1 0.825445 -2.648881 0.399165 1.0000 1.0079 18 5 H 1 2.564520 -1.449969 0.510414 1.0000 1.0079 19 7 N 7 5.422619 1.302225 -1.392540 5.0000 14.0067 20 5 H 1 5.591728 2.289646 -1.531823 1.0000 1.0079 21 5 H 1 6.036024 0.945161 -0.679039 1.0000 1.0079 22 5 H 1 5.555133 0.804772 -2.257343 1.0000 1.0079 23 8 Cu 29 2.962705 3.745297 -0.752629 11.0000 63.5460 24 9 Cl 17 4.806674 4.585255 -1.432961 7.0000 35.4530 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -22 22 Points: 45 PW_GRID| Bounds 2 -22 22 Points: 45 PW_GRID| Bounds 3 -22 22 Points: 45 PW_GRID| Volume element (a.u.^3) 9.257 Volume (a.u.^3) 843541.8229 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -22 22 Points: 45 RS_GRID| Bounds 2 -22 22 Points: 45 RS_GRID| Bounds 3 -22 22 Points: 45 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fd99d34af1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fd99d32db96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-cdft-diag/He2-mixed-cdft-diag-6.inp.out MEMORY| MemLikelyFree 27158608 27158608 27158608 27158608 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 MIXED_ENV| Number of created MPI groups: 1 MIXED_ENV| Task to group correspondence: ( 0 : 0) CELL_TOP| Volume [angstrom^3]: 216.000000 CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 216.000000 CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000000 CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000000 CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL_REF| Volume [angstrom^3]: 216.000000 CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fd50722bf1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fd50720eb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-kp-2/H_sym.inp.out PW_GRID| Volume element (a.u.^3) 0.2348E-01 Volume (a.u.^3) 469.6025 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 0.1160 Volume (a.u.^3) 469.6025 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 4 Points: 9 PW_GRID| Bounds 2 -4 4 Points: 9 PW_GRID| Bounds 3 -6 5 Points: 12 PW_GRID| Volume element (a.u.^3) 0.4831 Volume (a.u.^3) 469.6025 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 2.174 Volume (a.u.^3) 469.6025 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -12 12 Points: 25 RS_GRID| Bounds 2 -12 12 Points: 25 RS_GRID| Bounds 3 -16 15 Points: 32 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -9 8 Points: 18 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -4 4 Points: 9 RS_GRID| Bounds 2 -4 4 Points: 9 RS_GRID| Bounds 3 -6 5 Points: 12 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 DISTRIBUTION OF THE PARTICLES (ROWS) Process row Number of particles Number of matrix rows 0 4 -1 Sum 4 -1 DISTRIBUTION OF THE PARTICLES (COLUMNS) Process col Number of particles Number of matrix columns 0 4 -1 Sum 4 -1 { id_nr= 1 ref_count= 1, n_row_distribution= 4, row_distribution= ( 0, 0, 0, 0,), n_col_distribution= 4, col_distribution= ( 0, 0, 0, 0,), n_local_rows= ( 4,), local_rows=( ( 1, 2, 3, 4 ) ), n_local_cols= ( 4,), local_cols=( ( 1, 2, 3, 4 ) ), blacs_env= group= 0, ref_count= 5, mepos=( 0, 0), num_pe=( 1, 1), blacs2mpi= 0 para_env=, my_pid= 0, n_pid= 1 } } Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f55fcdb6f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f55fcd99b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/DFTB/regtest-scc/ch2o-1.inp.out WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. *** WARNING in qs_kind_types.F:2005 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2005 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2005 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** ##### ##### # ###### ####### ####### ###### # # # # # # # # # # # # # # # # # # # # # # # ##### # # # ##### # ###### # # # # # # # # # # # # # # # # # # # # # # #### # ##### # ###### # # ###### Version 0.2 J. Hutter and T. Heine TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 3 - Atoms: 4 - Shell sets: 0 - Shells: 6 - Primitive Cartesian functions: 0 - Cartesian basis functions: 10 - Spherical basis functions: 10 Maximum angular momentum of the orbital basis functions: 1 LRI_AUX Basis: Total number of - Shell sets: 0 - Shells: 6 - Primitive Cartesian functions: 0 - Cartesian basis functions: 10 - Spherical basis functions: 10 Maximum angular momentum 1 RI_HXC Basis: Total number of - Shell sets: 0 - Shells: 6 - Primitive Cartesian functions: 0 - Cartesian basis functions: 10 - Spherical basis functions: 10 Maximum angular momentum 1 AUX_FIT ADMM-Basis: Total number of - Shell sets: 0 - Shells: 6 - Primitive Cartesian functions: 0 - Cartesian basis functions: 10 - Spherical basis functions: 10 Maximum angular momentum 1 SCF PARAMETERS Density guess: CORE -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f706d6ccf1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f706d6afb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-p-efield/H2O-field.inp.out Atom Kind Element X Y Z Z(eff) Mass 1 1 O 8 0.000000 0.000000 -0.065587 6.0000 15.9994 2 2 H 1 0.000000 -0.757136 0.520545 1.0000 1.0079 3 2 H 1 0.000000 0.757136 0.520545 1.0000 1.0079 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 6 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 100.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -27 26 Points: 54 PW_GRID| Bounds 2 -27 26 Points: 54 PW_GRID| Bounds 3 -27 26 Points: 54 PW_GRID| Volume element (a.u.^3) 0.9257E-02 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 33.3 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -15 14 Points: 30 PW_GRID| Bounds 2 -15 14 Points: 30 PW_GRID| Bounds 3 -15 14 Points: 30 PW_GRID| Volume element (a.u.^3) 0.5399E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 11.1 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 0.2499 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 3.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 4 Points: 9 PW_GRID| Bounds 2 -4 4 Points: 9 PW_GRID| Bounds 3 -4 4 Points: 9 PW_GRID| Volume element (a.u.^3) 2.000 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -27 26 Points: 54 RS_GRID| Bounds 2 -27 26 Points: 54 RS_GRID| Bounds 3 -27 26 Points: 54 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -15 14 Points: 30 RS_GRID| Bounds 2 -15 14 Points: 30 RS_GRID| Bounds 3 -15 14 Points: 30 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -9 8 Points: 18 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 4 Points: 9 RS_GRID| Bounds 2 -4 4 Points: 9 RS_GRID| Bounds 3 -4 4 Points: 9 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fa97476ff1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fa974752b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/DFTB/regtest-scc-2/base1.inp.out MEMORY| MemLikelyFree 27038884 27038884 27038884 27038884 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 2 GENERATE| Achieved consistency in connectivity generation. GENERATE| Number of Bonds generated: 2 GENERATE| Preliminary Number of Bends generated: 1 GENERATE| Number of Bends generated: 1 GENERATE| Number of UB generated: 1 GENERATE| Preliminary Number of Torsions generated: 0 ##### ##### # ###### ####### ####### ###### # # # # # # # # # # # # # # # # # # # # # # # ##### # # # ##### # ###### # # # # # # # # # # # # # # # # # # # # # # #### # ##### # ###### # # ###### Version 0.2 J. Hutter and T. Heine EWALD| Summation is done by: SPME EWALD| Alpha parameter [ ANGSTROM^-1] 2.0000 EWALD| Real Space Cutoff [ ANGSTROM] 1.6870 EWALD| G-space max. Miller index 25 25 25 EWALD| Spline interpolation order 5 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 0 - Shells: 4 - Primitive Cartesian functions: 0 - Cartesian basis functions: 6 - Spherical basis functions: 6 Maximum angular momentum of the orbital basis functions: 1 LRI_AUX Basis: Total number of - Shell sets: 0 - Shells: 4 - Primitive Cartesian functions: 0 - Cartesian basis functions: 6 - Spherical basis functions: 6 Maximum angular momentum 1 RI_HXC Basis: Total number of - Shell sets: 0 - Shells: 4 - Primitive Cartesian functions: 0 - Cartesian basis functions: 6 - Spherical basis functions: 6 Maximum angular momentum 1 AUX_FIT ADMM-Basis: Total number of - Shell sets: 0 - Shells: 4 - Primitive Cartesian functions: 0 - Cartesian basis functions: 6 - Spherical basis functions: 6 Maximum angular momentum 1 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fa2d1059f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fa2d103cb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/Pimd/regtest-1/h2o_pint_qs_nose.inp.out GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name h2o_pint_qs_nose GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type PINT GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15662272 15662272 15662272 15662272 MEMORY| Buffers 118256 118256 118256 118256 MEMORY| Cached 10665664 10665664 10665664 10665664 MEMORY| Slab 949440 949440 949440 949440 MEMORY| SReclaimable 684552 684552 684552 684552 MEMORY| MemLikelyFree 27130744 27130744 27130744 27130744 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 6 - Shells: 11 - Primitive Cartesian functions: 15 - Cartesian basis functions: 24 - Spherical basis functions: 23 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-04 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f84e4d7af1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f84e4d5db96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-gpw-4/H2-geo-2.inp.out GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2-geo-2 GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type GEO_OPT GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15634676 15634676 15634676 15634676 MEMORY| Buffers 118268 118268 118268 118268 MEMORY| Cached 10667028 10667028 10667028 10667028 MEMORY| Slab 949492 949492 949492 949492 MEMORY| SReclaimable 684552 684552 684552 684552 MEMORY| MemLikelyFree 27104524 27104524 27104524 27104524 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 2 - Shell sets: 4 - Shells: 6 - Primitive Cartesian functions: 10 - Cartesian basis functions: 10 - Spherical basis functions: 10 Maximum angular momentum of- Orbital basis functions: 1 - Local part of the GTH pseudopotential: 2 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f31e6366f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f31e6349b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-sccs-1/H2O_sccs_td_fft.inp.out 1 1 O 8 4.999987 4.560677 4.560677 6.0000 15.9994 2 2 H 1 5.000000 4.453602 5.532759 1.0000 1.0079 3 2 H 1 5.000000 5.532759 4.453602 1.0000 1.0079 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 300 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-03 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 120.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -37 37 Points: 75 PW_GRID| Bounds 2 -37 37 Points: 75 PW_GRID| Bounds 3 -37 37 Points: 75 PW_GRID| Volume element (a.u.^3) 0.8190E-02 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 40.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -22 22 Points: 45 PW_GRID| Bounds 2 -22 22 Points: 45 PW_GRID| Bounds 3 -22 22 Points: 45 PW_GRID| Volume element (a.u.^3) 0.3792E-01 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 13.3 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 12 Points: 25 PW_GRID| Bounds 2 -12 12 Points: 25 PW_GRID| Bounds 3 -12 12 Points: 25 PW_GRID| Volume element (a.u.^3) 0.2211 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 4.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 1.024 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -37 37 Points: 75 RS_GRID| Bounds 2 -37 37 Points: 75 RS_GRID| Bounds 3 -37 37 Points: 75 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -22 22 Points: 45 RS_GRID| Bounds 2 -22 22 Points: 45 RS_GRID| Bounds 3 -22 22 Points: 45 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -12 12 Points: 25 RS_GRID| Bounds 2 -12 12 Points: 25 RS_GRID| Bounds 3 -12 12 Points: 25 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f6709fe8f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f6709fcbb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-gpw-8/si8_broy_wc.inp.out SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 5 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 20 20 -------------------------------------------------------- Mixing method: BROYDEN_MIXING charge density mixing in g-space -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 300.0 Electronic temperature [a.u.]: 9.50E-04 Accuracy threshold: 1.00E-10 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -18 17 Points: 36 PW_GRID| Bounds 2 -18 17 Points: 36 PW_GRID| Bounds 3 -48 47 Points: 96 PW_GRID| Volume element (a.u.^3) 0.2466E-01 Volume (a.u.^3) 3068.2920 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -10 9 Points: 20 PW_GRID| Bounds 2 -10 9 Points: 20 PW_GRID| Bounds 3 -27 26 Points: 54 PW_GRID| Volume element (a.u.^3) 0.1421 Volume (a.u.^3) 3068.2920 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -6 5 Points: 12 PW_GRID| Bounds 2 -6 5 Points: 12 PW_GRID| Bounds 3 -16 15 Points: 32 PW_GRID| Volume element (a.u.^3) 0.6659 Volume (a.u.^3) 3068.2920 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 2.663 Volume (a.u.^3) 3068.2920 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -18 17 Points: 36 RS_GRID| Bounds 2 -18 17 Points: 36 RS_GRID| Bounds 3 -48 47 Points: 96 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -10 9 Points: 20 RS_GRID| Bounds 2 -10 9 Points: 20 RS_GRID| Bounds 3 -27 26 Points: 54 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -6 5 Points: 12 RS_GRID| Bounds 2 -6 5 Points: 12 RS_GRID| Bounds 3 -16 15 Points: 32 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -9 8 Points: 18 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fb3f88bbf1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fb3f889eb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-2/HF-field-debug.inp.out GLOBAL| Run type DEBUG GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15634616 15634616 15634616 15634616 MEMORY| Buffers 118264 118264 118264 118264 MEMORY| Cached 10666380 10666380 10666380 10666380 MEMORY| Slab 949492 949492 949492 949492 MEMORY| SReclaimable 684552 684552 684552 684552 MEMORY| MemLikelyFree 27103812 27103812 27103812 27103812 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** ##### ##### # ####### ###### # # # # # # # # # # # # ## ## # # # # # ##### # ## ## # ###### # # # # # ### # # # # # # # # ## ## # # # #### # ##### # ## ## # ###### Version 1.0 J. Hutter and A. Hehn EWALD| Summation is done by: SPME EWALD| Alpha parameter [ ANGSTROM^-1] 1.0000 EWALD| Real Space Cutoff [ ANGSTROM] 3.3739 EWALD| G-space max. Miller index 75 75 75 EWALD| Spline interpolation order 6 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 2 - Shell sets: 4 - Shells: 4 - Primitive Cartesian functions: 28 - Cartesian basis functions: 6 - Spherical basis functions: 6 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-08 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-05 max_scf 50 No outer loop optimization step_size 5.00E-01 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f0f04d8ff1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f0f04d72b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-4/H2O-32-xtb-ls-7.inp.out 0.229383 0.023801 2 1 2pz 27.203421 0.701741 7.094099 0.848929 2.538336 0.866990 1.061073 0.621673 0.485195 0.231598 0.229383 0.023801 AE Potential information for Oxygen Description: Bare Coulomb Potential Valence charge only Gaussian exponent of the core charge distribution: 3.753049 Electronic configuration (s p d ...): 2 4 0 0 2. Atomic kind: H Number of atoms: 32 Orbital Basis Set Hydrogen_STO-4G Number of orbital shell sets: 2 Number of orbital shells: 2 Number of primitive Cartesian functions: 16 Number of Cartesian basis functions: 2 Number of spherical basis functions: 2 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 7.611997 0.185361 1.392902 0.237717 0.386963 0.186322 0.128430 0.044590 46.145948 0.000000 7.946714 0.000000 0.638552 0.000000 0.243368 0.000000 2 1 1s 7.611997 -0.978537 1.392902 -1.254927 0.386963 -0.983610 0.128430 -0.235393 46.145948 -0.812513 7.946714 -0.991779 0.638552 1.588063 0.243368 0.632918 AE Potential information for Hydrogen Description: Bare Coulomb Potential Full atomic charge Gaussian exponent of the core charge distribution: 12.500000 Electronic configuration (s p d ...): 1 0 0 0 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 48 - Shell sets: 96 - Shells: 96 - Primitive Cartesian functions: 704 - Cartesian basis functions: 128 - Spherical basis functions: 128 Maximum angular momentum of the orbital basis functions: 1 PW_GRID| Information for grid number 2 PW_GRID| Cutoff [a.u.] 1.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 8.854 Volume (a.u.^3) 51637.5461 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -9 8 Points: 18 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f087555af1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f087553db96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-kp-2/cc1.inp.out GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name C GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY_FORCE GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15326052 15326052 15326052 15326052 MEMORY| Buffers 118288 118288 118288 118288 MEMORY| Cached 10668312 10668312 10668312 10668312 MEMORY| Slab 949932 949932 949932 949932 MEMORY| SReclaimable 684552 684552 684552 684552 MEMORY| MemLikelyFree 26797204 26797204 26797204 26797204 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. *** WARNING in cryssym.F:166 :: Symmetry library SPGLIB not available *** ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 8 - Shell sets: 16 - Shells: 64 - Primitive Cartesian functions: 56 - Cartesian basis functions: 192 - Spherical basis functions: 176 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 2 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fb9d3de5f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fb9d3dc8b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-gpw-5/si8_broy.inp.out EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 5 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-07 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 20 20 -------------------------------------------------------- Mixing method: BROYDEN_MIXING charge density mixing in g-space -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 5000.0 Electronic temperature [a.u.]: 1.58E-02 Accuracy threshold: 1.00E-10 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 20.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.7810E-01 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 6.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -6 5 Points: 12 PW_GRID| Bounds 2 -6 5 Points: 12 PW_GRID| Bounds 3 -6 5 Points: 12 PW_GRID| Volume element (a.u.^3) 0.6248 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 2.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 2.109 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 0.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -2 1 Points: 4 PW_GRID| Bounds 2 -2 1 Points: 4 PW_GRID| Bounds 3 -2 1 Points: 4 PW_GRID| Volume element (a.u.^3) 16.87 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -6 5 Points: 12 RS_GRID| Bounds 2 -6 5 Points: 12 RS_GRID| Bounds 3 -6 5 Points: 12 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -2 1 Points: 4 RS_GRID| Bounds 2 -2 1 Points: 4 RS_GRID| Bounds 3 -2 1 Points: 4 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fb88e842f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fb88e825b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/DFTB/regtest-scc/ch2o-2.inp.out *** WARNING in qs_kind_types.F:2005 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2005 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2005 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** ##### ##### # ###### ####### ####### ###### # # # # # # # # # # # # # # # # # # # # # # # ##### # # # ##### # ###### # # # # # # # # # # # # # # # # # # # # # # #### # ##### # ###### # # ###### Version 0.2 J. Hutter and T. Heine EWALD| Summation is done by: SPME EWALD| Alpha parameter [ ANGSTROM^-1] 0.3500 EWALD| Real Space Cutoff [ ANGSTROM] 9.6398 EWALD| G-space max. Miller index 25 25 25 EWALD| Spline interpolation order 6 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 3 - Atoms: 4 - Shell sets: 0 - Shells: 6 - Primitive Cartesian functions: 0 - Cartesian basis functions: 10 - Spherical basis functions: 10 Maximum angular momentum of the orbital basis functions: 1 LRI_AUX Basis: Total number of - Shell sets: 0 - Shells: 6 - Primitive Cartesian functions: 0 - Cartesian basis functions: 10 - Spherical basis functions: 10 Maximum angular momentum 1 RI_HXC Basis: Total number of - Shell sets: 0 - Shells: 6 - Primitive Cartesian functions: 0 - Cartesian basis functions: 10 - Spherical basis functions: 10 Maximum angular momentum 1 AUX_FIT ADMM-Basis: Total number of - Shell sets: 0 - Shells: 6 - Primitive Cartesian functions: 0 - Cartesian basis functions: 10 - Spherical basis functions: 10 Maximum angular momentum 1 SCF PARAMETERS Density guess: CORE -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fd857bdcf1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fd857bbfb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/Pimd/regtest-1/h2o_pint_qs_nose_restart.inp.out Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7fb3c3a2df1f in ??? #1 0x7fb3c3a2de97 in ??? #2 0x7fb3c3a2f800 in ??? #3 0x2d5f309 in ??? #4 0x2d5ca43 in ??? #5 0x2c3eee4 in ??? #6 0x2d5fdcb in ??? #7 0x2d5f71d in ??? #8 0x2d04b19 in ??? #9 0x2a0cb42 in ??? #10 0x7f89e3 in ??? #11 0x7fd4de in ??? #12 0x41ad11 in ??? #13 0x41651f in ??? #14 0x40740d in ??? #15 0x40754f in ??? #16 0x7fb3c3a10b96 in ??? #17 0x404c89 in ??? #18 0xffffffffffffffff in ??? EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-cdft-5/He2H-mixed-cdft-1.inp.out xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/DFTB/regtest-scc-2/base2.inp.out GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level MEDIUM GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15432576 15432576 15432576 15432576 MEMORY| Buffers 118288 118288 118288 118288 MEMORY| Cached 10667660 10667660 10667660 10667660 MEMORY| Slab 949492 949492 949492 949492 MEMORY| SReclaimable 684552 684552 684552 684552 MEMORY| MemLikelyFree 26903076 26903076 26903076 26903076 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 MIXED_ENV| Number of created MPI groups: 1 MIXED_ENV| Task to group correspondence: ( 0 : 0) CELL_TOP| Volume [angstrom^3]: 216.000000 CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 216.000000 CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000000 CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000000 CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f5a49e1ff1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f5a49e02b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? MEMORY| MemLikelyFree 26699296 26699296 26699296 26699296 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 2 GENERATE| Achieved consistency in connectivity generation. GENERATE| Number of Bonds generated: 2 GENERATE| Preliminary Number of Bends generated: 1 GENERATE| Number of Bends generated: 1 GENERATE| Number of UB generated: 1 GENERATE| Preliminary Number of Torsions generated: 0 ##### ##### # ###### ####### ####### ###### # # # # # # # # # # # # # # # # # # # # # # # ##### # # # ##### # ###### # # # # # # # # # # # # # # # # # # # # # # #### # ##### # ###### # # ###### Version 0.2 J. Hutter and T. Heine EWALD| Summation is done by: SPME EWALD| Alpha parameter [ ANGSTROM^-1] 2.0000 EWALD| Real Space Cutoff [ ANGSTROM] 1.6870 EWALD| G-space max. Miller index 25 25 25 EWALD| Spline interpolation order 5 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 0 - Shells: 4 - Primitive Cartesian functions: 0 - Cartesian basis functions: 6 - Spherical basis functions: 6 Maximum angular momentum of the orbital basis functions: 1 LRI_AUX Basis: Total number of - Shell sets: 0 - Shells: 4 - Primitive Cartesian functions: 0 - Cartesian basis functions: 6 - Spherical basis functions: 6 Maximum angular momentum 1 RI_HXC Basis: Total number of - Shell sets: 0 - Shells: 4 - Primitive Cartesian functions: 0 - Cartesian basis functions: 6 - Spherical basis functions: 6 Maximum angular momentum 1 AUX_FIT ADMM-Basis: Total number of - Shell sets: 0 - Shells: 4 - Primitive Cartesian functions: 0 - Cartesian basis functions: 6 - Spherical basis functions: 6 Maximum angular momentum 1 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f66f8c3ff1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f66f8c22b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-3/ch2o.inp.out xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/xTB/regtest-1/h2o-md.inp.out GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name CH2O GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15351280 15351280 15351280 15351280 MEMORY| Buffers 118288 118288 118288 118288 MEMORY| Cached 10668312 10668312 10668312 10668312 MEMORY| Slab 949932 949932 949932 949932 MEMORY| SReclaimable 684552 684552 684552 684552 MEMORY| MemLikelyFree 26822432 26822432 26822432 26822432 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** ##### ##### # ####### ###### # # # # # # # # # # # # ## ## # # # # # ##### # ## ## # ###### # # # # # ### # # # # # # # # ## ## # # # #### # ##### # ## ## # ###### Version 1.0 J. Hutter and A. Hehn TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 3 - Atoms: 4 - Shell sets: 8 - Shells: 8 - Primitive Cartesian functions: 56 - Cartesian basis functions: 12 - Spherical basis functions: 12 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-08 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f98393c7f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f98393aab96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15537112 15537112 15537112 15537112 MEMORY| Buffers 118276 118276 118276 118276 MEMORY| Cached 10667672 10667672 10667672 10667672 MEMORY| Slab 949492 949492 949492 949492 MEMORY| SReclaimable 684552 684552 684552 684552 MEMORY| MemLikelyFree 27007612 27007612 27007612 27007612 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 64 GENERATE| Achieved consistency in connectivity generation. GENERATE| Number of Bonds generated: 64 GENERATE| Preliminary Number of Bends generated: 32 GENERATE| Number of Bends generated: 32 GENERATE| Number of UB generated: 32 GENERATE| Preliminary Number of Torsions generated: 0 *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** *** WARNING in qs_kind_types.F:2038 :: Information provided in the input *** *** file regarding BASIS for KIND will be ignored! *** ##### ##### # ####### ###### # # # # # # # # # # # # ## ## # # # # # ##### # ## ## # ###### # # # # # ### # # # # # # # # ## ## # # # #### # ##### # ## ## # ###### Version 1.0 J. Hutter and A. Hehn EWALD| Summation is done by: SPME EWALD| Alpha parameter [ ANGSTROM^-1] 1.8897 EWALD| Real Space Cutoff [ ANGSTROM] 1.7854 EWALD| G-space max. Miller index 75 75 75 EWALD| Spline interpolation order 6 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 96 - Shell sets: 192 - Shells: 192 - Primitive Cartesian functions: 1408 - Cartesian basis functions: 256 - Spherical basis functions: 256 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: MOPAC -------------------------------------------------------- max_scf: 10 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-05 max_scf 10 No outer loop optimization step_size 5.00E-01 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f01533f5f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f01533d8b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-cdft-diag/He2-mixed-cdft-diag-7.inp.out MEMORY| MemLikelyFree 26804428 26804428 26804428 26804428 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 MIXED_ENV| Number of created MPI groups: 1 MIXED_ENV| Task to group correspondence: ( 0 : 0) CELL_TOP| Volume [angstrom^3]: 216.000000 CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 216.000000 CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000000 CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000000 CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL_REF| Volume [angstrom^3]: 216.000000 CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000000 CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000000 CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000000 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f3ad42faf1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f3ad42ddb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-ot/C2H4-init.inp.out EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 3 2 H 1 -0.410075 0.871417 1.258109 1.0000 1.0079 4 2 H 1 -0.140185 -0.965062 1.257950 1.0000 1.0079 5 2 H 1 -0.079523 -0.956036 -1.225253 1.0000 1.0079 6 2 H 1 -0.352834 0.881771 -1.222872 1.0000 1.0079 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 1 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -27 26 Points: 54 PW_GRID| Volume element (a.u.^3) 0.2249E-01 Volume (a.u.^3) 1943.5204 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -13 13 Points: 27 PW_GRID| Volume element (a.u.^3) 0.1250 Volume (a.u.^3) 1943.5204 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 0.4799 Volume (a.u.^3) 1943.5204 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 4 Points: 9 PW_GRID| Volume element (a.u.^3) 3.374 Volume (a.u.^3) 1943.5204 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -27 26 Points: 54 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -13 13 Points: 27 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -9 8 Points: 18 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 4 Points: 9 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fc387fe8f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fc387fcbb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-pao-2/H2O_pao_fock.inp.out - Non-local part of the GTH pseudopotential: 0 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 O 8 2.383338 2.106536 2.106537 6.0000 15.9994 2 2 H 1 1.616662 2.528676 2.528676 1.0000 1.0079 3 2 H 1 2.008973 1.471324 1.471324 1.0000 1.0079 PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 280.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -30 29 Points: 60 PW_GRID| Bounds 2 -30 29 Points: 60 PW_GRID| Bounds 3 -30 29 Points: 60 PW_GRID| Volume element (a.u.^3) 0.2000E-02 Volume (a.u.^3) 431.8934 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 140.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -22 22 Points: 45 PW_GRID| Bounds 2 -22 22 Points: 45 PW_GRID| Bounds 3 -22 22 Points: 45 PW_GRID| Volume element (a.u.^3) 0.4740E-02 Volume (a.u.^3) 431.8934 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 46.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.3124E-01 Volume (a.u.^3) 431.8934 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 15.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 0.1280 Volume (a.u.^3) 431.8934 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 5.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 3 Points: 8 PW_GRID| Bounds 2 -4 3 Points: 8 PW_GRID| Bounds 3 -4 3 Points: 8 PW_GRID| Volume element (a.u.^3) 0.8435 Volume (a.u.^3) 431.8934 PW_GRID| Grid span FULLSPACE POISSON| Solver Martyna-Tuckerman (MT) POISSON| MT| Alpha 7.000 POISSON| MT| Relative cutoff 2.0 POISSON| Periodicity NONE RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -22 22 Points: 45 RS_GRID| Bounds 2 -22 22 Points: 45 RS_GRID| Bounds 3 -22 22 Points: 45 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fa45c81af1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fa45c7fdb96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-gpw-4/H2-geo-3.inp.out GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2-geo-3 GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type GEO_OPT GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15269276 15269276 15269276 15269276 MEMORY| Buffers 118296 118296 118296 118296 MEMORY| Cached 10670620 10670620 10670620 10670620 MEMORY| Slab 949808 949808 949808 949808 MEMORY| SReclaimable 684840 684840 684840 684840 MEMORY| MemLikelyFree 26743032 26743032 26743032 26743032 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 2 - Shell sets: 4 - Shells: 6 - Primitive Cartesian functions: 10 - Cartesian basis functions: 10 - Spherical basis functions: 10 Maximum angular momentum of- Orbital basis functions: 1 - Local part of the GTH pseudopotential: 2 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fe278a27f1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7fe278a0ab96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-slab/hbn3_1h2o_ff.inp.out GLOBAL| Project name hbn3_1h2o_ff GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. ELPA GLOBAL| Run type ENERGY_FORCE GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15784692 15784692 15784692 15784692 MEMORY| Buffers 118236 118236 118236 118236 MEMORY| Cached 10664336 10664336 10664336 10664336 MEMORY| Slab 949472 949472 949472 949472 MEMORY| SReclaimable 684552 684552 684552 684552 MEMORY| MemLikelyFree 27251816 27251816 27251816 27251816 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default WARNING : DIAGONALIZATION library ELPA is not available, fallback to SCALAPACK ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 4 - Atoms: 21 - Shell sets: 21 - Shells: 101 - Primitive Cartesian functions: 102 - Cartesian basis functions: 276 - Spherical basis functions: 257 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 4 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 5.00E-04 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- No outer SCF DISTRIBUTION OF THE PARTICLES (ROWS) Process row Number of particles Number of matrix rows 0 21 -1 Sum 21 -1 DISTRIBUTION OF THE PARTICLES (COLUMNS) Process col Number of particles Number of matrix columns 0 21 -1 Sum 21 -1 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f9dcc08ff1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f9dcc072b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-p-efield/H2O-field-lsd.inp.out Atom Kind Element X Y Z Z(eff) Mass 1 1 O 8 0.000000 0.000000 -0.065587 6.0000 15.9994 2 2 H 1 0.000000 -0.757136 0.520545 1.0000 1.0079 3 2 H 1 0.000000 0.757136 0.520545 1.0000 1.0079 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 6 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 100.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -27 26 Points: 54 PW_GRID| Bounds 2 -27 26 Points: 54 PW_GRID| Bounds 3 -27 26 Points: 54 PW_GRID| Volume element (a.u.^3) 0.9257E-02 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 33.3 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -15 14 Points: 30 PW_GRID| Bounds 2 -15 14 Points: 30 PW_GRID| Bounds 3 -15 14 Points: 30 PW_GRID| Volume element (a.u.^3) 0.5399E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 11.1 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 0.2499 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 3.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 4 Points: 9 PW_GRID| Bounds 2 -4 4 Points: 9 PW_GRID| Bounds 3 -4 4 Points: 9 PW_GRID| Volume element (a.u.^3) 2.000 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -27 26 Points: 54 RS_GRID| Bounds 2 -27 26 Points: 54 RS_GRID| Bounds 3 -27 26 Points: 54 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -15 14 Points: 30 RS_GRID| Bounds 2 -15 14 Points: 30 RS_GRID| Bounds 3 -15 14 Points: 30 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -9 8 Points: 18 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 4 Points: 9 RS_GRID| Bounds 2 -4 4 Points: 9 RS_GRID| Bounds 3 -4 4 Points: 9 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f773a58df1f in ??? #1 0x11c3adf in ??? #2 0x7bcfc1 in ??? #3 0x41b128 in ??? #4 0x41651f in ??? #5 0x40740d in ??? #6 0x40754f in ??? #7 0x7f773a570b96 in ??? #8 0x404c89 in ??? #9 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-07-11_11-11-03/QS/regtest-debug-1/h2o_gapw.inp.out GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name dipole GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type DEBUG GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29634556 29634556 29634556 29634556 MEMORY| MemFree 15558676 15558676 15558676 15558676 MEMORY| Buffers 118268 118268 118268 118268 MEMORY| Cached 10667028 10667028 10667028 10667028 MEMORY| Slab 949492 949492 949492 949492 MEMORY| SReclaimable 684552 684552 684552 684552 MEMORY| MemLikelyFree 27028524 27028524 27028524 27028524 WARNING : FFT library FFTW3 is not available Trying FFTSG as a default GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 4 - Shells: 9 - Primitive Cartesian functions: 13 - Cartesian basis functions: 18 - Spherical basis functions: 17 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 10 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-07 max_scf 10