StartDate: 2020-01-17 10:19:05+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: 7bf90922cbafbb3ac0585b47576f2ca24f0ace6b CommitTime: 2020-01-17 11:15:25 +0100 CommitAuthor: Ole Schütt CommitSubject: SIRIUS: Add LSAN suppressions 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-c640b8b-buildargs-68b329d Sending build context to Docker daemon 74.24kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 364402dbb11e Step 3/9 : WORKDIR /workspace ---> Running in ed5140948855 Removing intermediate container ed5140948855 ---> 436780298c47 Step 4/9 : COPY ./scripts/install_basics.sh . ---> c0edd19124ac Step 5/9 : RUN ./install_basics.sh ---> Running in f3f26bd15f9c debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpopt0:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 13917 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-11_amd64.deb ... Unpacking libpopt0:amd64 (1.16-11) ... Selecting previously unselected package locales. Preparing to unpack .../locales_2.27-3ubuntu1_all.deb ... Unpacking locales (2.27-3ubuntu1) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.2-2.1ubuntu1_amd64.deb ... Unpacking rsync (3.1.2-2.1ubuntu1) ... Setting up libpopt0:amd64 (1.16-11) ... Setting up rsync (3.1.2-2.1ubuntu1) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of restart. Setting up locales (2.27-3ubuntu1) ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline Generating locales (this might take a while)... Generation complete. Processing triggers for libc-bin (2.27-3ubuntu1) ... Generating locales (this might take a while)... en_US.UTF-8... done Generation complete. Removing intermediate container f3f26bd15f9c ---> 43880a736e55 Step 6/9 : COPY ./scripts/install_regtest.sh . ---> 35f2867895b5 Step 7/9 : RUN ./install_regtest.sh minimal sdbg ---> Running in 247267fe42ba './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.popt' -> '/opt/cp2k-toolchain/install/arch/local.popt' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.sopt' -> '/opt/cp2k-toolchain/install/arch/local.sopt' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_coverage.sdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.sdbg' './local_valgrind.popt' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.popt' './local_valgrind.sopt' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.sopt' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Trying to run regtests which lack reference values... done. Removing intermediate container 247267fe42ba ---> 6524460244e2 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 0ce5ddf95f10 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "minimal", "sdbg"] ---> Running in 4ba4bb5357f1 Removing intermediate container 4ba4bb5357f1 ---> 0cb798fd28f3 Successfully built 0cb798fd28f3 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-minimal-arch-132:gittree-219e598-buildargs-a120cac Pushing image cp2k-minimal... done. #################### Running Image cp2k-minimal #################### ========== Fetching Git Commit ========== CommitSHA: 7bf90922cbafbb3ac0585b47576f2ca24f0ace6b CommitTime: 2020-01-17 11:15:25 +0100 CommitAuthor: Ole Schütt CommitSubject: SIRIUS: Add LSAN suppressions ========== Running Test ========== ========== 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 Fri Jan 17 10:30:18 UTC 2020 configuration: minimal-sdbg regtesting location summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18 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 noreset = reset shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 --------------------------- GIT ------------------------------------------ CommitSHA: 7bf90922cbafbb3ac0585b47576f2ca24f0ace6b Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 679566c6a4b67d5484aafe2accd513b8bd9eacd8 Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 8f78aa8d3bcc2948f03bc3158ca8be7afe72f8f7 Commmit SHA of submodule in exts/dbcsr: e4db53ef9f983fcfda72edc747d598935038b77d CommitTime: 2020-01-17 11:15:25 +0100 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: SIRIUS: Add LSAN suppressions --------------------------- 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 65536 65536 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 115610 115610 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 = FCFLAGS = -ffree-form -D__NO_IPI_DRIVER -nostdinc LDFLAGS = LIBS = -llapack -lblas -------------------------- Build-Tools ----------------------------------- =========== FC (sdbg) =========== gfortran --version GNU Fortran (GCC) 9.2.0 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) 9.2.0 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 python --version Python 2.7.17 ----------------------- External Modules --------------------------------- DBCSR Version: 2.0.1 (2019-11-15) ---------------------------- 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-2020-01-17_10-30-18/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 (0x00007fffae764000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgfortran.so.5 (0x00007f0d076da000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f0d0733c000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgcc_s.so.1 (0x00007f0d07124000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libquadmath.so.0 (0x00007f0d06edd000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f0d06aec000) /lib64/ld-linux-x86-64.so.2 (0x00007f0d07b6a000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: no_ipi_driver 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-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-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-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-rpa-cubic-scaling : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 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-ri-laplace-mp2-cubic : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Starting unit test in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/test/UNIT/parallel_rng_types_unittest (1 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/UNIT/parallel_rng_types_unittest (1 of 183) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/test/UNIT/libcp2k_unittest (2 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-negf (3 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-hirshfeld (4 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-pod (5 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-debug-1 (6 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-diag (7 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/xTB/regtest-1 (8 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/UNIT/libcp2k_unittest (2 of 183) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/xTB/regtest-3 (10 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/xTB/regtest-2 (9 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/xTB/regtest-4 (11 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/xTB/regtest-5 (12 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-almo-strong (13 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-5 (14 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-kp-2 (17 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-pao-2 (18 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Pimd/regtest-1 (15 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-tddfpt-3 (19 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Pimd/regtest-2 (16 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-p-efield (20 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sccs-3 (25 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ec (21 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-8 (23 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-7-1 (27 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-rel (28 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sccs-1 (29 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-2-3 (24 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-kp-1 (30 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-kp-3 (31 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/ATOM/regtest-pseudo (33 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-slab (32 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/DFTB/regtest-scc (34 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-5 (26 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-4 (22 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 7.05 sec) He+-noconstraint.inp -2.05007934458371 OK ( 1.08 sec) H-noconstraint.inp -0.45734465780295 OK ( 1.19 sec) HeH-cdft-1.inp 1.135281644087 OK ( 1.18 sec) HeH-cdft-2.inp 1.681172869381 OK ( 1.22 sec) HeH-cdft-3.inp 1.197176128091 OK ( 1.32 sec) HeH-cdft-4.inp 1.567706385954 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-hirshfeld (4 of 183) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/DFTB/regtest-scc-2 (35 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563718 OK ( 3.67 sec) H2O-32-xtb-ls-2.inp -46.150675466684653 OK ( 0.98 sec) H2O-32-xtb-ls-3.inp -92.315985245115911 OK ( 1.18 sec) H2O-32-xtb-ls-4.inp -92.315984055511151 OK ( 1.95 sec) H2O-32-xtb-ls-5.inp -92.315984901303835 OK ( 1.86 sec) H2O-32-xtb-ls-6.inp -92.315984055511151 OK ( 1.80 sec) H2O-32-xtb-ls-7.inp -92.315984880742988 OK ( 1.99 sec) H2O-32-xtb-ls-8.inp -92.315984904027985 OK ( 1.83 sec) H2O-xtb-tc2-1.inp -92.315984177974599 OK ( 2.04 sec) H2O-xtb-tc2-2.inp -92.315984177975011 OK ( 1.70 sec) H2O-32-xtb-trs4.inp -46.150675498716289 OK ( 0.86 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716289 OK ( 0.91 sec) h2o_vib.inp 1465.675518 OK ( 3.93 sec) tmol.inp -41.908538858132452 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/xTB/regtest-4 (11 of 183) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-3 (36 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102481 OK ( 3.14 sec) He2H-cdft-state-1a.inp 1.594524947124 OK ( 8.16 sec) He2H-cdft-state-1b.inp 0.515235783265 OK ( 16.32 sec) He2H-cdft-state-2a.inp 1.994632273686 OK ( 15.15 sec) He2H-cdft-state-2b.inp 1.852668458844 OK ( 7.16 sec) He2H-mixed-cdft-1.inp -6.84813719572168 OK ( 5.00 sec) He2H-mixed-cdft-2.inp -7.90368523964745 OK ( 5.01 sec) He2H-mixed-cdft-3.inp -5.78009324692765 OK ( 3.90 sec) He2H-mixed-cdft-4.inp -6.73674733884993 OK ( 23.24 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-5 (14 of 183) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ot (37 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.18 sec) h2o_rtp.inp -5.76549019125160 OK ( 24.38 sec) h2o_emd.inp -5.76683221361976 OK ( 10.44 sec) si8_wan.inp -14.36403406798006 OK ( 7.75 sec) si_kp.inp -14.75266668089122 OK ( 10.36 sec) tmol.inp -41.90853885813244 OK ( 1.63 sec) ch2o.inp -7.84456570305607 OK ( 0.25 sec) ch2o_print.inp -7.84456570305607 OK ( 0.47 sec) ch2o_cube.inp -7.84456570305608 OK ( 7.39 sec) ch2o_dens.inp -7.84456570305607 OK ( 6.27 sec) ch2o_loc.inp -13.55045387785846 OK ( 2.68 sec) ch2o_mos.inp -7.84456570305608 OK ( 2.25 sec) si_print.inp -14.75266668088224 OK ( 8.04 sec) si_band.inp -14.75266668088224 OK ( 6.73 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.29 sec) graphite-stm.inp -7.91352193418529 OK ( 21.72 sec) si_dos.inp -14.75266668088224 OK ( 6.84 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/xTB/regtest-3 (10 of 183) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ps-implicit-2-1 (38 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 0.83 sec) H2O-field-gopt-lsd.inp -5.76960970105321 OK ( 10.99 sec) H2O-field.inp - OK ( 13.19 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 2.97 sec) HF-field.inp -5.62817044142932 OK ( 5.98 sec) HF-field-gopt.inp -5.66007154900860 OK ( 0.96 sec) HF-field-debug.inp - OK ( 38.69 sec) HF-dfilter-debug.inp - OK ( 19.65 sec) HF-dfield-gopt.inp -5.66113975858255 OK ( 8.84 sec) HF-dfield.inp -5.66099020967573 OK ( 3.06 sec) HF-dfield-debug.inp - OK ( 22.62 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.18 sec) HF-loc-field-gopt.inp -5.66976248338332 OK ( 1.38 sec) HF-loc-field-debug.inp - OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/xTB/regtest-2 (9 of 183) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-rtp-3 (39 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895253 OK ( 69.31 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890008 OK ( 83.48 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sccs-3 (25 of 183) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-opt (40 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258754 OK ( 74.39 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454361 OK ( 85.53 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sccs-1 (29 of 183) done in 161.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ls-rtp (41 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071196 OK ( 62.85 sec) ice.inp -46.31849039679945 OK ( 24.15 sec) ice2.inp -46.30633640977950 OK ( 63.08 sec) Ru_geo.inp -7.01246011345950 OK ( 33.02 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/xTB/regtest-5 (12 of 183) done in 185.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/SE/regtest-force-mixing (42 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 0.87 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.29 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.92 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.69 sec) tmol.inp -41.90853885813244 OK ( 1.23 sec) h2.inp -1.03458111733093 OK ( 0.43 sec) h2o-md.inp -185.14802701318192 OK ( 35.40 sec) h2o_str.inp -5.76547341028092 OK ( 16.55 sec) h2o-atprop.inp -185.16704903931225 OK ( 40.03 sec) h2o-atprop0.inp -187.45499307089057 OK ( 5.92 sec) si_geo.inp -14.55678348854958 OK ( 5.99 sec) si_kp.inp -14.75431646498811 OK ( 79.82 sec) h2o_dimer.inp -11.54506384130838 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/xTB/regtest-1 (8 of 183) done in 196.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-xc (43 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-negf li_chain.inp - OK ( 250.18 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-negf (3 of 183) done in 251.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-tddfpt (44 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891785 OK ( 69.68 sec) bn.inp -50.599959228858125 OK ( 127.47 sec) BNH2-sheet.inp -13.641848381243713 OK ( 37.12 sec) FH-chain.strong.inp -98.638850796080732 OK ( 15.58 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-almo-strong (13 of 183) done in 252.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-tddfpt-stda (45 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-kp-3 cc1.inp -45.38964266770498 OK ( 261.80 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-kp-3 (31 of 183) done in 263.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ps-implicit-2-2 (46 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381007387622 OK ( 6.71 sec) H2_H2O_ec.inp -18.464108628166404 OK ( 17.50 sec) H2_H2O_ecprim.inp -18.407102543305744 OK ( 13.53 sec) 2H2O_ecmao.inp -34.083890171064454 OK ( 50.01 sec) 2H2O_ecmao2.inp -34.502458683338276 OK ( 118.62 sec) H2O_ec.inp -17.262953794246052 OK ( 9.72 sec) HF_ec_dipole.inp -24.891706036835394 OK ( 28.37 sec) HF_ec_field.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ec (21 of 183) done in 265.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.26 sec) ch2o-2.inp -5.75087368892707 OK ( 0.17 sec) ch2o-3.inp -5.75463060809440 OK ( 0.78 sec) H+.inp 0.23499952945092 OK ( 2.74 sec) ch2o-4.inp -5.75087369849490 OK ( 0.38 sec) ch2o-5.inp -5.75463063389103 OK ( 1.30 sec) ch2o.inp -5.75087391751537 OK ( 0.15 sec) ch2o-r.inp -5.75087391754637 OK ( 0.10 sec) ch2o-p.inp -5.75087391754637 OK ( 0.12 sec) co.inp -5.04980895105760 OK ( 0.07 sec) h2o-1.inp -130.55701160134774 OK ( 5.53 sec) h2o-2.inp -130.54671457542995 OK ( 4.33 sec) h2o-3.inp -130.53135445145827 OK ( 5.57 sec) h2o-4.inp -130.55701202522684 OK ( 5.60 sec) h2o.inp -130.41378131485675 OK ( 2.35 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 3.55 sec) ch2o-ot1.inp -5.75817760657271 OK ( 0.22 sec) ch2o-ot2.inp -5.60300975790434 OK ( 0.18 sec) ch2o-ot3.inp -5.74238713882780 OK ( 0.24 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.22 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.17 sec) h2o-5.inp -130.55701160134774 OK ( 6.24 sec) test-lsd.inp -5.75878702495213 OK ( 0.92 sec) fa_atprop.inp -5.75463073188988 OK ( 0.29 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.11 sec) h2o_atprop.inp -130.55609411129328 OK ( 17.16 sec) h2o_md.inp -130.43511524968494 OK ( 10.28 sec) h2o_emd.inp -4.06522754234820 OK ( 4.04 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.44 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 5.07 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 3.62 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 3.78 sec) h2o_disp1.inp -130.41378131485675 OK ( 2.96 sec) h2o_disp2.inp -130.75835613183949 OK ( 3.43 sec) h2o_disp3.inp -130.76542984866683 OK ( 16.69 sec) h2o-6.inp -131.25337252595813 OK ( 14.47 sec) h2o-7.inp -131.26536755467677 OK ( 22.07 sec) h2o-atprop1.inp -130.77763634728416 OK ( 30.70 sec) h2o-atprop2.inp -131.68099550861820 OK ( 30.50 sec) h2o-atprop3.inp -131.33465894123017 OK ( 14.62 sec) c_kp1.inp -13.76936383448729 OK ( 14.08 sec) c_kp2.inp -13.76786043591555 OK ( 12.76 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/DFTB/regtest-scc (34 of 183) done in 263.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-6-2 (48 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-1 (47 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 70.14 sec) ch2o_t2.inp 0.241502E+00 OK ( 101.94 sec) ch2o_t3.inp 0.183087E+00 OK ( 64.36 sec) ch2o_t4.inp 0.241502E+00 OK ( 44.47 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-tddfpt-3 (19 of 183) done in 283.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-12 (49 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326299 OK ( 6.63 sec) H2O_pao_exp.inp -17.202700832965441 OK ( 14.20 sec) H2O_pao_fock.inp -17.202700809205766 OK ( 26.16 sec) H2O_pao_rotinv.inp -17.202692126971016 OK ( 54.78 sec) H2O_pao_eq_prim.inp -17.202700829851935 OK ( 2.61 sec) H2O_pao_gth.inp -17.202684748185526 OK ( 24.48 sec) H2O_pao_exp_cluster.inp -17.202700830164304 OK ( 2.83 sec) H2O_pao_exp_cluster_sp.inp -17.202700031462804 OK ( 2.71 sec) H2O_pao_exp_sp.inp -17.202700441685209 OK ( 2.72 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 39.03 sec) H2O_pao_exp_hybrid.inp -17.202700830084261 OK ( 7.26 sec) H2O_pao_fock_hybrid.inp -17.202700806798724 OK ( 9.45 sec) H2O_pao_rotinv_hybrid.inp -17.202694082198413 OK ( 20.22 sec) H2O_pao_gth_hybrid.inp -17.202681595944721 OK ( 5.04 sec) H2O_ref2.inp -17.202822380853689 OK ( 7.00 sec) H2O_pao_rotinv_restart.inp -17.202811347252762 OK ( 6.72 sec) H2O_pao_check_grad.inp - OK ( 15.22 sec) H2O_pao_mixing.inp -17.204697953022393 OK ( 56.05 sec) H2O_pao_minimal.inp -17.140031230468157 OK ( 8.41 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-pao-2 (18 of 183) done in 318.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-lvlshift (50 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 46.60 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 47.67 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 3.65 sec) w512_pint_gle.inp -3.5646497002020956 OK ( 4.77 sec) w512_pint_pile.inp 3.1079980573539574 OK ( 8.61 sec) w512_pint_piglet.inp 218.99114652708545 OK ( 43.03 sec) w512_pint_qtb_fp0.inp 3.1097152626523497 OK ( 10.70 sec) w512_pint_qtb_fp1.inp 3.1102704018032412 OK ( 11.69 sec) w512_pint_qtb_fp1-1.restart 8.5170440538048879 OK ( 12.48 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 1.25 sec) he32_density.inp -2.1415575929544158E-005 OK ( 15.63 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 27.85 sec) he32_only_worm_restart.inp 3.1056893819001900E-004 OK ( 11.77 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 28.52 sec) water-in-helium-striding.inp 9.2149634888322798E-002 OK ( 28.74 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Pimd/regtest-2 (16 of 183) done in 327.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-plus_u (51 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543667 OK ( 1.31 sec) geo_opt_cg_2pnt.inp -35.282422123859597 OK ( 1.51 sec) geo_opt_cg_fit.inp -35.282422125839958 OK ( 3.35 sec) geo_opt_cg_gold.inp -35.282422125930871 OK ( 3.16 sec) geo_opt_lbfgs.inp -35.282422125160934 OK ( 0.95 sec) cell_opt_direct_bfgs.inp -35.644084205321477 OK ( 2.41 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340661 OK ( 3.46 sec) cell_opt_direct_cg_gold.inp -35.644084195146711 OK ( 9.10 sec) cell_opt_direct_lbfgs.inp -35.644084204216469 OK ( 1.59 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653742 OK ( 7.94 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151043160 OK ( 5.49 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938057 OK ( 13.67 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084196457996 OK ( 9.81 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084177575515 OK ( 4.25 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 1.27 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241979 OK ( 1.81 sec) cs_geo_opt_cg_fit.inp -34.165775838192317 OK ( 4.75 sec) cs_geo_opt_cg_gold.inp -34.165775835825684 OK ( 4.44 sec) cs_geo_opt_lbfgs.inp -34.165775670048305 OK ( 0.72 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233434 OK ( 1.78 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049013 OK ( 2.30 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578889 OK ( 7.23 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212199 OK ( 1.04 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767904 OK ( 4.09 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395713061328 OK ( 3.38 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859426566 OK ( 7.04 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395864362209 OK ( 5.17 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395833760796 OK ( 4.07 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867265815 OK ( 1.01 sec) cell_sym_cubic.inp -129.122479141063707 OK ( 5.08 sec) cell_sym_hexagonal.inp -129.052065329129732 OK ( 6.20 sec) cell_sym_monoclinic.inp -129.286370274863316 OK ( 5.76 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702783052 OK ( 5.63 sec) cell_sym_none.inp -129.286370329830589 OK ( 5.79 sec) cell_sym_orthorhombic.inp -129.286369452896793 OK ( 5.25 sec) cell_sym_rhombohedral.inp -129.034371050820880 OK ( 4.38 sec) cell_sym_tetragonal_ab.inp -129.236924491121755 OK ( 4.86 sec) cell_sym_tetragonal_ac.inp -129.221951270370454 OK ( 4.86 sec) cell_sym_tetragonal_bc.inp -129.123186086827445 OK ( 4.53 sec) cell_sym_tetragonal.inp -129.236924491121755 OK ( 4.88 sec) cell_sym_triclinic.inp -129.286370329830589 OK ( 5.95 sec) cell_opt_constraint_none.inp -1210.562919202520334 OK ( 3.88 sec) cell_opt_constraint_xy.inp -1210.460826328279609 OK ( 4.82 sec) cell_opt_constraint_z.inp -1210.524637046746193 OK ( 3.69 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-opt (40 of 183) done in 208.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/ATOM/regtest-1 (52 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 2.76 sec) H+.TI.inp 0.01842623370778 OK ( 2.56 sec) He2H-.inp -0.64219584186817 OK ( 1.73 sec) H+-bloechl.inp 0.01842328533391 OK ( 1.50 sec) He2H-bloechl-md.inp -0.53855807719389 OK ( 3.83 sec) He2H-bloechl.inp -0.33998448719867 OK ( 1.65 sec) H2O-bloechl.inp -17.15579833538244 OK ( 13.38 sec) H2O-bloechl-Spl.inp -17.15578542659984 OK ( 13.46 sec) H2O-bloechl-restraint.inp -17.14839328274894 OK ( 16.03 sec) CN.inp 0.751382 OK ( 2.19 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 16.89 sec) 2H2O_bsse.inp -0.000221 OK ( 5.23 sec) 2H2O_bsse_r.inp -0.000221 OK ( 3.44 sec) 3H2O_bsse.inp -1.271091 OK ( 6.09 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 5.93 sec) OH-H2O-bsse.inp -0.112213 OK ( 21.45 sec) H2O-langevin-1.inp -17.14549194477158 OK ( 4.40 sec) H2O-langevin-2.inp -17.14566019283183 OK ( 2.97 sec) H2O-ref-1.inp -17.14023455321825 OK ( 9.02 sec) H2O-ref-2.inp -17.14023455852143 OK ( 3.73 sec) H2O-ata.inp -17.14619644954590 OK ( 3.87 sec) CN-lowdin.inp 1.000000 OK ( 2.27 sec) H-ROKS.inp -0.47437344090953 OK ( 2.47 sec) N-ROKS.inp -9.72861898224367 OK ( 2.90 sec) O2-ROKS.inp -31.86289250210087 OK ( 12.74 sec) H+solv1.inp -0.10460403923647 OK ( 9.19 sec) H2O-solv.inp -14.76967241572259 OK ( 10.02 sec) H2O-solv2.inp -14.76967241572259 OK ( 10.35 sec) H2O-xc_none.inp -13.34544335665424 OK ( 7.92 sec) dynamics.inp -15.53408184178009 OK ( 1.41 sec) CH3OH.inp - OK ( 2.06 sec) rsgrid-dist-2.inp -17.15330028497962 OK ( 5.93 sec) rsgrid-dist-3.inp -16.47649111001166 OK ( 4.99 sec) dynamics-2.inp -17.19699427513455 OK ( 12.74 sec) ghost_overlap.inp -17.10554013166119 OK ( 6.88 sec) ghost_overlap_vdw.inp -17.10561530236848 OK ( 6.95 sec) NO2-mulliken.inp 1.000000 OK ( 14.92 sec) NO2-lowdin.inp 1.000000 OK ( 14.76 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046757 OK ( 3.31 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235402 OK ( 24.88 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571109 OK ( 21.20 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-3 (36 of 183) done in 334.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-almo-md (53 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228355 OK ( 46.90 sec) C-HF-q4-semi.inp 7.4532330291 OK ( 19.61 sec) C-rsPBE-q4-semi.inp 7.3738759355 OK ( 21.79 sec) C-rsPBE-q4-num.inp 7.3738759633 OK ( 11.89 sec) C-rsPBE-q4-num-herm.inp 7.3738759741 OK ( 8.69 sec) H-B3LYP-q1.inp 2.5428629289 OK ( 38.95 sec) O-B97-q6.inp 30.4819187969 OK ( 37.84 sec) O-PBE0-q6.inp 2055.4451144723 OK ( 85.77 sec) O_KG.inp 0.9385716534E-01 OK ( 0.14 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.17 sec) C_nlcc_2.inp -6.886838336582 OK ( 1.00 sec) C_nlcc_3.inp 21.5243419305 OK ( 19.39 sec) C_nlcc_4.inp 1463.8978909825 OK ( 110.07 sec) upf1.inp -5.352864657647 OK ( 1.00 sec) upf2.inp -5.363886120382 OK ( 0.76 sec) ecp1.inp -5.362932801635 OK ( 0.14 sec) ecp2.inp -5.362932801635 OK ( 0.18 sec) ecp3.inp -14.882766372377 OK ( 0.17 sec) C_basis1.inp -37.747721651890 OK ( 0.43 sec) C_basis2.inp -37.728835366125 OK ( 0.09 sec) C_basis3.inp -13.923782735900 OK ( 0.54 sec) C_grb.inp -5.360945665362 OK ( 1.36 sec) Li_NLCC.inp 0.5527955347 OK ( 4.96 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/ATOM/regtest-pseudo (33 of 183) done in 420.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-pao-1 (54 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 4.80 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 4.77 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.20 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.19 sec) water_massive.inp -0.643671130135E+01 OK ( 1.71 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 5.07 sec) acn-3.inp - OK ( 1.12 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.32 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.24 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.27 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.24 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.30 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.77 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 2.63 sec) test_pair.inp -0.138093943980071 OK ( 0.21 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 1.96 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 4.63 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 4.56 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 4.59 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 ( 0.75 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.75 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 4.57 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 4.60 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 3.19 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 3.17 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 3.03 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 3.23 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 3.22 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 4.62 sec) interface.inp -0.582242994901E+00 OK ( 0.17 sec) interface-2.inp - OK ( 0.15 sec) mfi_geo.inp 0.1229559807 OK ( 1.61 sec) mfi_geo2.inp 0.0119785072 OK ( 2.69 sec) mfi_geo3.inp 0.0000039863 OK ( 3.64 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.69 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.71 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.70 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.82 sec) argon_opt_cell.inp -0.1961398053 OK ( 14.85 sec) argon_opt_cell_ks.inp -0.1951724640 OK ( 11.03 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.57 sec) Si_tersoff.inp -4.9278652447 OK ( 3.00 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 1.35 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 1.35 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.46 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.54 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-12 (49 of 183) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-almo-2 (55 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 195.86 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 43.23 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/SE/regtest-force-mixing (42 of 183) done in 241.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nonortho (56 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846817 OK ( 8.66 sec) He2-cdft-diag-1.inp -4.526329437291810 OK ( 11.09 sec) He2-cdft-diag-2.inp -4.526329530761156 OK ( 10.81 sec) He2-mixed-cdft-diag-1.inp 444.493157682006 OK ( 4.29 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 4.33 sec) He2-mixed-cdft-diag-3.inp 444.493471275984 OK ( 4.16 sec) He2-mixed-cdft-diag-5.inp 444.493471275984 OK ( 4.24 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 4.23 sec) He2-mixed-cdft-diag-7.inp 535.869873289153 OK ( 4.35 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112811302 OK ( 9.74 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417961525 OK ( 9.60 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790069133 OK ( 4.36 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520465 OK ( 75.08 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492481 OK ( 67.69 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075428771 OK ( 88.81 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550176644 OK ( 80.49 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401464 OK ( 42.31 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-diag (7 of 183) done in 441.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/SE/regtest (57 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 1.68 sec) base2.inp -4.08611630192434 OK ( 8.42 sec) base3.inp -4.08519715577319 OK ( 13.15 sec) str1.inp -4.08612900850098 OK ( 36.21 sec) str2.inp -32.67544573650540 OK ( 187.85 sec) str3.inp -4.08521550626912 OK ( 177.04 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/DFTB/regtest-scc-2 (35 of 183) done in 427.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-7-2 (58 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 8.12 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 7.78 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 7.95 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 11.88 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 11.54 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 8.33 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 8.54 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 8.56 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.20 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.73 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.79 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 3.65 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.40 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 3.74 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 3.71 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 3.71 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 7.86 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 7.71 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 8.06 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 7.73 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 8.19 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 8.10 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 13.30 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 7.73 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 7.91 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 7.85 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 7.94 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 7.72 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 8.36 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 8.49 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 8.50 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 8.63 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 8.35 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 8.43 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 8.56 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 18.41 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 18.28 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 19.96 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 20.11 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 15.70 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 35.56 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 13.84 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 13.79 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 3.05 sec) UO2-4x4x4-core-shell-debug.inp 0.0000137132 OK ( 5.57 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 2.73 sec) UO2-4x4x4-autofit.inp -948.240950200039151 OK ( 2.91 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.69 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 1.02 sec) UO2-2x2x2-coord-0.inp -77.461096471996385 OK ( 0.68 sec) UO2-2x2x2-coord-1.inp -77.461096471996385 OK ( 0.69 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.67 sec) UO2-2x2x2-coord-3.inp -77.461096471996385 OK ( 0.73 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-7-1 (27 of 183) done in 442.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 5.54 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 5.93 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 31.33 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 31.76 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 6.44 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 6.49 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 30.33 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 6.43 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 7.47 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 17.16 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 30.13 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 13.02 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-tddfpt (44 of 183) done in 197.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nmr-uks-1 (59 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gapw (60 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/ATOM/regtest-1 Ac.inp -24338.791030113895 OK ( 0.18 sec) Ag.inp -5315.691187428884 OK ( 1.20 sec) Al.inp -242.815232497785 OK ( 0.68 sec) Am.inp -30427.792798441827 OK ( 1.51 sec) Ar.inp -526.694446799818 OK ( 0.61 sec) As.inp -2260.822276847671 OK ( 1.06 sec) At.inp -21838.167125322674 OK ( 0.13 sec) Au.inp -19017.203789898027 OK ( 0.42 sec) Ba.inp -8135.267022793105 OK ( 0.31 sec) Be.inp -12.028666750855 OK ( 0.08 sec) Bi.inp -21538.492056252442 OK ( 1.81 sec) B.inp -24.642996122822 OK ( 0.78 sec) Bk.inp -29092.102935137067 OK ( 0.67 sec) Br.inp -2573.230344502089 OK ( 0.10 sec) Ca.inp -36.624348718726 OK ( 0.12 sec) Cd.inp -4755.162250522529 OK ( 0.07 sec) Ce.inp -7580.953295739569 OK ( 0.45 sec) Cf.inp -32945.088998310363 OK ( 0.28 sec) C.inp -37.800453482379 OK ( 0.64 sec) Cl.inp -12.014421996940 OK ( 0.12 sec) Cm.inp -32145.587504854906 OK ( 0.28 sec) Co.inp -1380.064008932944 OK ( 0.59 sec) Cr.inp -1048.280115347608 OK ( 0.65 sec) Cs.inp -7783.852858866942 OK ( 1.07 sec) Cu.inp -1660.947580362262 OK ( 1.20 sec) Dy.inp -12424.359254432271 OK ( 0.86 sec) Er.inp -13365.376348109530 OK ( 0.69 sec) Es.inp -28975.418149043035 OK ( 0.04 sec) Eu.inp -11038.900942216113 OK ( 0.78 sec) Fe.inp -1269.185907354047 OK ( 0.07 sec) F.inp -24.155930244393 OK ( 0.09 sec) Fm.inp -31274.345815344699 OK ( 0.70 sec) Fr.inp -24256.533496930260 OK ( 0.74 sec) Ga.inp -141.305136524845 OK ( 0.18 sec) Gd.inp -10382.687670791549 OK ( 0.42 sec) Ge.inp -2076.605271023543 OK ( 1.29 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084739 OK ( 0.32 sec) Hg.inp -18489.969415112209 OK ( 1.62 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656368 OK ( 0.81 sec) I.inp -6277.337937891362 OK ( 0.04 sec) In.inp -5742.002592064526 OK ( 1.00 sec) Ir.inp -16809.392853649326 OK ( 1.25 sec) K.inp -599.894767798057 OK ( 0.05 sec) Kr.inp -1202.238539503369 OK ( 0.24 sec) La.inp -8907.178393447948 OK ( 0.24 sec) Li.inp -7.448964316275 OK ( 0.04 sec) Lr.inp -33560.761446558703 OK ( 0.43 sec) Lu.inp -13847.754838319977 OK ( 0.28 sec) Md.inp -32034.920390459156 OK ( 0.41 sec) Mg.inp -199.838235999810 OK ( 0.07 sec) Mn.inp -1148.426745992359 OK ( 0.53 sec) Mo.inp -7.280764062212 OK ( 0.12 sec) Na.inp -162.164361900051 OK ( 1.47 sec) Nb.inp -3788.706944734592 OK ( 0.38 sec) Nd.inp -9285.360557295480 OK ( 1.20 sec) Ne.inp -128.741292431383 OK ( 1.10 sec) Ni.inp -1507.584369129009 OK ( 0.94 sec) N.inp -54.324392743876 OK ( 0.21 sec) No.inp -32781.062987846919 OK ( 0.28 sec) Np.inp -26324.227023421816 OK ( 0.27 sec) O.inp -74.916452218172 OK ( 0.17 sec) Os.inp -16293.593739778889 OK ( 0.63 sec) Pa.inp -25009.637645804214 OK ( 0.74 sec) Pb.inp -19523.620036653596 OK ( 1.18 sec) Pd.inp -4937.941493761921 OK ( 1.24 sec) P.inp -341.025422074613 OK ( 1.77 sec) Pm.inp -9651.249736044889 OK ( 0.73 sec) Po.inp -20670.502303047491 OK ( 0.72 sec) Pr.inp -8895.969300207918 OK ( 0.37 sec) Pt.inp -16995.855824396447 OK ( 0.34 sec) Pu.inp -27028.459891878883 OK ( 1.40 sec) Ra.inp -14723.104398983747 OK ( 0.16 sec) Rb.inp -2936.319637163683 OK ( 0.73 sec) Re.inp -15779.783125021437 OK ( 0.30 sec) Rh.inp -4682.991529519680 OK ( 0.14 sec) Rn.inp -21819.776384259432 OK ( 1.26 sec) Ru.inp -4438.882360361500 OK ( 0.67 sec) Sb.inp -6310.230407621422 OK ( 0.53 sec) Sc.inp -758.665287388329 OK ( 0.43 sec) Se.inp -2401.120959563852 OK ( 0.89 sec) Si.inp -289.360567005379 OK ( 0.63 sec) S.inp -398.093297681921 OK ( 0.65 sec) Sm.inp -10038.122558654824 OK ( 1.30 sec) Sn.inp -6019.814831869655 OK ( 0.61 sec) Sr.inp -3129.388218546494 OK ( 0.46 sec) Ta.inp -14795.474901677400 OK ( 0.73 sec) Tb.inp -11229.649115708396 OK ( 0.39 sec) Tc.inp -4206.714144398884 OK ( 0.28 sec) Te.inp -6614.277191170420 OK ( 0.97 sec) Th.inp -24362.665311390010 OK ( 1.17 sec) Ti.inp -849.069869775764 OK ( 0.78 sec) Tl.inp -18964.980392422698 OK ( 0.33 sec) Tm.inp -12943.673231341221 OK ( 1.24 sec) U.inp -25598.130377186113 OK ( 1.67 sec) V.inp -941.660675122608 OK ( 0.15 sec) W.inp -15283.018032218451 OK ( 0.71 sec) Xe.inp -5307.534782330818 OK ( 0.38 sec) Yb.inp -13395.794054369182 OK ( 0.40 sec) Y.inp -3333.557345854188 OK ( 0.28 sec) Zn.inp -1699.535304184786 OK ( 0.15 sec) Zr.inp -3536.662607697579 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/ATOM/regtest-1 (52 of 183) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nmr-6 (61 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718056E-002 OK ( 0.28 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.61 sec) h2o_pint_qs_nve.inp -17.137404051108646 OK ( 49.78 sec) h2o_pint_qs_nose.inp -17.129537082523925 OK ( 49.57 sec) h2o_pint_qs_nose_restart.inp -17.129536882845020 OK ( 48.57 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.30 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.31 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.34 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.31 sec) he32_only.inp -2.1415575929544158E-005 OK ( 60.09 sec) he32_only_restart.inp -1.4377236656991888E-005 OK ( 57.90 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 59.78 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 56.62 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 57.03 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Pimd/regtest-1 (15 of 183) done in 481.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ot-1 (62 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 97.71 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 98.58 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 95.86 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 102.71 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 91.34 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-slab (32 of 183) done in 489.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest-2-2 (63 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 1.82 sec) C2H4.inp -13.40449179372096 OK ( 9.82 sec) He2_ddapc_constraint.inp -5.12409717641085 OK ( 9.02 sec) He2_ddapc_constraint-2.inp -45.93926860269100 OK ( 8.98 sec) He2_ddapc_constraint-3.inp -6.83736408100740 OK ( 13.04 sec) He2_none.inp -5.14307655580282 OK ( 4.66 sec) He2_none_full_all.inp -5.14633419449007 OK ( 9.94 sec) He2_none_full_single.inp -5.14635296460523 OK ( 9.54 sec) He2_none_full_inverse.inp -5.14635321487260 OK ( 9.20 sec) He2_lumos.inp - OK ( 15.39 sec) H2O-geo-ot-evals.inp -16.79779859561385 OK ( 4.96 sec) H2O-geo-ot-mols.inp -33.56384349082016 OK ( 10.39 sec) H2O-geo-ot-pdos.inp -17.11010057083333 OK ( 19.68 sec) H2O-geo-pdos.inp -17.11090886162135 OK ( 19.66 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 21.16 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083335 OK ( 21.07 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 21.09 sec) H2O-geo-ot-lumo-all.inp -17.08951226957502 OK ( 13.38 sec) sic_ddapc_rt.inp -13.49756230183122 OK ( 5.00 sec) He2_ddapc_constraint-4.inp -5.11306984458356 OK ( 8.77 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 67.13 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115982 OK ( 32.33 sec) sic_energy.inp -16.68885651350377 OK ( 2.43 sec) C2H4-elf.inp -13.40989428665441 OK ( 7.18 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.56 sec) He_a_xz.inp -2.79892418663782 OK ( 0.60 sec) He_a_yz.inp -2.79892418663782 OK ( 0.57 sec) He_a_xy.inp -2.79892418663782 OK ( 0.56 sec) He_a_x.inp -2.79892988624904 OK ( 0.59 sec) He_a_y.inp -2.79892988624904 OK ( 0.63 sec) He_a_z.inp -2.79892988624904 OK ( 0.63 sec) H2O-geo-dos-1.inp -17.11090886164505 OK ( 18.03 sec) H2O-geo-dos-2.inp -17.11090886164505 OK ( 18.09 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ot (37 of 183) done in 397.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gapw-1 (64 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 33.00 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 84.17 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 18.84 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.24 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.28 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 12.82 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 29.02 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 13.37 sec) H2O_tddfpt_stda-pbe0-s.inp RUNTIME FAIL H2O_tddfpt_stda-pbe0-t.inp RUNTIME FAIL H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 2.82 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 20.05 sec) water_xTB.inp 0.185374E+00 OK ( 32.52 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 37.34 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-tddfpt-stda (45 of 183) done in 291.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-pao-4 (65 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764180 OK ( 16.23 sec) hcn_ts_r.inp 0.0841824093 OK ( 15.94 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 14.71 sec) hcn_ts_fix_e.inp -0.0641025083 OK ( 33.19 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 32.32 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 33.09 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 33.31 sec) hcn_md.inp -16.50121471893105 OK ( 17.34 sec) hcn_meta_coord.inp -16.65113632018284 OK ( 20.12 sec) hcn_meta_chaincoord.inp -16.64019903523848 OK ( 20.36 sec) hcn_meta_chaincoord_kind.inp -16.64019903523848 OK ( 19.89 sec) H2O_meta_pop.inp -17.15519753833308 OK ( 22.03 sec) H2O_meta_langevin.inp -17.16840574221680 OK ( 27.70 sec) Au13ico_mtd.inp -433.32355790141139 OK ( 78.53 sec) Au12_rmsd_AB_mtd.inp -397.79481882169267 OK ( 55.35 sec) Au12_rmsd_A_mtd.inp -397.77606915974525 OK ( 55.20 sec) H2O-tpss_lsd.inp -34.34058398102033 OK ( 41.42 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-2-3 (24 of 183) done in 543.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-kind (66 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636669E+00 OK ( 48.09 sec) h2o_polar.inp 0.164538039001E+02 OK ( 63.15 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 31.14 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 42.79 sec) h2o_gga.inp 0.163373158128E+02 OK ( 162.27 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 200.43 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-debug-1 (6 of 183) done in 551.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-polar (67 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.66 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420359 OK ( 0.69 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.99 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310654 OK ( 1.00 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672458 OK ( 1.02 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742051 OK ( 1.05 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 1.34 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839652 OK ( 1.37 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699365 OK ( 1.48 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934863 OK ( 1.43 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.97 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410247 OK ( 0.98 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843870 OK ( 1.04 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997892 OK ( 1.09 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055621 OK ( 1.32 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735395 OK ( 1.36 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106204 OK ( 1.43 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522744 OK ( 1.41 sec) UO2-switch2binary_restart-1.inp -77.426302152735076 OK ( 1.22 sec) UO2-switch2binary_restart-2.inp -77.379440574248093 OK ( 1.16 sec) UO2-switch2binary_restart-3.inp -77.372160495540015 OK ( 1.22 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763408 OK ( 1.54 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559485 OK ( 1.43 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520966 OK ( 1.78 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293475 OK ( 1.89 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617155 OK ( 3.16 sec) UO2-2x2x2-genpot_units.inp -77.461096432231230 OK ( 1.60 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232709 OK ( 1.10 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309741 OK ( 1.34 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722501 OK ( 1.41 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219398 OK ( 1.69 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455232 OK ( 1.04 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101376 OK ( 1.27 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618170 OK ( 1.31 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460349 OK ( 1.69 sec) UO2-2x2x2-cascade-1.inp -77.223324647986914 OK ( 6.61 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455232 OK ( 0.99 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115150 OK ( 1.35 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089724 OK ( 1.02 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 1.08 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 1.39 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972994 OK ( 1.03 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232709 OK ( 1.08 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377340 OK ( 1.40 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543786 OK ( 1.11 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 1.04 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915095 OK ( 1.35 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499274 OK ( 1.01 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070452 OK ( 1.40 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067383 OK ( 0.88 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070907 OK ( 0.88 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827844758 OK ( 2.84 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851466 OK ( 0.59 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855189 OK ( 0.70 sec) UO2-4x4x4-fixd.inp -619.588154772225380 OK ( 2.10 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 3.14 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 3.11 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 4.12 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 2.49 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-7-2 (58 of 183) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-5 (68 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055434 OK ( 14.64 sec) H2O-ls-emd-ewindow.inp 0.05293807927655 OK ( 9.59 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 5.31 sec) H2O-ls-rtp-bch.inp -17.08907706661389 OK ( 6.06 sec) H2O-ls-rtp.inp -17.08907732640686 OK ( 9.36 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640686 OK ( 2.80 sec) H2O-ls-emd-scf-restart.inp -17.08906866055434 OK ( 3.85 sec) H2O-ls-emd-mcweeny.inp -17.08906866055435 OK ( 12.01 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987335988 OK ( 4.19 sec) emd-KG.inp -18.11820168793887 OK ( 8.32 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 5.95 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 6.02 sec) H2O-ls-emd-mixing.inp -17.08894042535953 OK ( 23.75 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817139 OK ( 279.53 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ls-rtp (41 of 183) done in 397.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nmr-1 (69 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488247992 OK ( 5.63 sec) ZrF2-PM6.inp -986.05934590959953 OK ( 0.72 sec) Hg_cat.inp -17.60873200000000 OK ( 0.13 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec) Fe2.inp -841.18110698087833 OK ( 0.19 sec) FeC.inp -545.05816363206452 OK ( 0.16 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.20 sec) FeH_7cat.inp -144.32569270051397 OK ( 0.15 sec) FeH_8cat.inp -46.77363824958218 OK ( 0.20 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.04 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348173 OK ( 5.19 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488247992 OK ( 5.40 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.67 sec) c2h5cl.inp -567.95662868872807 OK ( 13.05 sec) sio2.inp -655.26147156431909 OK ( 4.23 sec) stp1.inp -1789.84713338782421 OK ( 0.26 sec) stp2.inp -1866.80999960499776 OK ( 0.37 sec) stp3.inp -1830.57737362865578 OK ( 0.37 sec) stp4.inp -1855.59205973407370 OK ( 0.29 sec) stp6.inp -1789.84713338782421 OK ( 0.28 sec) scan_zn_1w_cp2k.inp -282.31129947389269 OK ( 2.55 sec) zn_1w_debug.inp -329.29454943711937 OK ( 11.94 sec) H2O-32.inp -10178.11028409506071 OK ( 14.45 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.32 sec) 2h2o_disp1.inp -649.05174548613707 OK ( 0.21 sec) 2h2o_disp2.inp -649.05174548613707 OK ( 0.20 sec) 2h2o_disp3.inp -649.14047694571354 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest-2-2 (63 of 183) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ot-2 (70 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.70 sec) mol.inp -0.713831957463E+02 OK ( 40.80 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.42 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.41 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.07 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.09 sec) water_3_fdbg.inp -348.94150458005089 OK ( 1.84 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 2.19 sec) water_3_full.inp -12.8190719912 OK ( 1.11 sec) water_3_full_num.inp -12.8190719693 OK ( 1.08 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 5.73 sec) water_3_walls.inp -0.127764135533E+02 OK ( 5.72 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 5.61 sec) zwitt.inp -0.336338875788E+02 OK ( 5.32 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 15.07 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 15.36 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 16.25 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 20.41 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/SE/regtest (57 of 183) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-almo-1 (71 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911983 OK ( 5.19 sec) H2_pao_exp.inp -1.160920889690756 OK ( 23.11 sec) H2_pao_fock.inp -1.160920879098946 OK ( 21.01 sec) H2_pao_rotinv.inp -1.160920882471381 OK ( 11.02 sec) H2_pao_gth.inp -1.160920853942913 OK ( 16.31 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 18.50 sec) H2_pao_exp_checkgrad.inp - OK ( 4.48 sec) H2_pao_fock_checkgrad.inp - OK ( 6.13 sec) H2_pao_rotinv_checkgrad.inp - OK ( 5.12 sec) H2_pao_gth_checkgrad.inp - OK ( 9.41 sec) H2_pao_fock_checkforces.inp - OK ( 18.79 sec) H2_pao_rotinv_checkforces.inp - OK ( 17.98 sec) H2O_hybrid_ML.inp -17.187378917481162 OK ( 7.30 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-pao-1 (54 of 183) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-1-4 (72 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.03 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 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 ( 0.03 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 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 -128.836041444427 OK ( 0.04 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.04 sec) 1H2_PBE.inp -1.15888443194966 OK ( 76.19 sec) 3H2_PBE.inp -0.79527067237464 OK ( 121.31 sec) 1H2_PBEsol.inp -1.14060061541861 OK ( 72.57 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 123.65 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-xc (43 of 183) done in 400.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest-3-4 (73 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205270838 OK ( 1.02 sec) H2O-qmmm-gauss-1.inp -16.70851092183910 OK ( 19.97 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 2.67 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 3.59 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 7.63 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 2.72 sec) H2O-qmmm-gauss-6.inp -16.78375982392697 OK ( 2.67 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 2.58 sec) H2O-qmmm-gauss-8.inp -16.87501328402681 OK ( 2.58 sec) H2O-qmmm-gauss-9.inp -16.69361998788067 OK ( 2.11 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 1.85 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 4.13 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 2.69 sec) H2O-qmmm-gauss-13.inp -16.67363982385438 OK ( 7.01 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 5.14 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 13.44 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 3.19 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 5.99 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 5.68 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 9.37 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 9.13 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134168 OK ( 85.62 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359777 OK ( 119.84 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-1 (47 of 183) done in 328.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sccs-2 (74 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718460 OK ( 16.92 sec) wfn_mix_1.inp -16.04727317022118 OK ( 4.23 sec) wfn_mix_2.inp -17.19408422718461 OK ( 32.27 sec) wfn_mix_loc-0.inp -17.18852591875700 OK ( 16.52 sec) wfn_mix_loc-1.inp -16.86459883779001 OK ( 17.23 sec) wfn_mix_loc_mark-0.inp -17.18852591875700 OK ( 16.89 sec) wfn_mix_loc_mark-1.inp -16.75084004876654 OK ( 11.91 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 24.64 sec) H2O-delta-01.inp -16.81088193411192 OK ( 96.65 sec) H2O-delta-02.inp -17.17819891050783 OK ( 47.37 sec) H2O-delta-03.inp -16.81088185881393 OK ( 95.10 sec) H2O-delta-04.inp -17.17819854564469 OK ( 47.13 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 24.37 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 21.49 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-rtp-3 (39 of 183) done in 478.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-dm-ls-scf-3 (75 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133888 OK ( 10.02 sec) H2O-rks-otcg.inp 0.00810424613032 OK ( 11.79 sec) H2O-uks-diag.inp 0.00708260994891 OK ( 9.70 sec) H2O-uks-otcg.inp 0.00708256763093 OK ( 14.32 sec) H2O-rks-diag-mulliken.inp 0.04016461184289 OK ( 10.72 sec) H2O-rks-otcg-mulliken.inp 0.04016161495923 OK ( 13.71 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 10.92 sec) H2O-uks-otcg-mulliken.inp 0.04340807278602 OK ( 13.60 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 4.11 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.74 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 5.67 sec) H2O-uks-otcg-lowdin.inp 0.03279099850929 OK ( 5.80 sec) H2O-rks-u_ramping.inp 0.04016157927051 OK ( 27.99 sec) H2O-uks-u_ramping.inp 0.04016672585575 OK ( 47.08 sec) H2O-rks-u_ramping_reset.inp 0.04016030390387 OK ( 38.20 sec) H2O-uks-u_ramping_reset.inp 0.04016518530554 OK ( 62.49 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-plus_u (51 of 183) done in 293.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-hole-funct (76 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673130 OK ( 213.59 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 140.32 sec) Hplus_dbl_cstr_md.inp -0.240556884150052 OK ( 73.47 sec) H2O_dbl_cstr_otcg.inp -17.21985837788911 OK ( 81.59 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ps-implicit-2-1 (38 of 183) done in 511.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681255E+03 OK ( 15.04 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 15.48 sec) O2-UKS-NMR-3.inp 0.681219E+03 OK ( 15.19 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 9.44 sec) O2-UKS-NMR-5.inp 0.681851E+03 OK ( 15.41 sec) O2-UKS-NMR-6.inp 0.681851E+03 OK ( 15.49 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 15.43 sec) O2-UKS-NMR-8.inp 0.681851E+03 OK ( 15.46 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 15.48 sec) O2-UKS-NMR-10.inp 0.681338E+03 OK ( 16.00 sec) O2-UKS-NMR-11.inp 0.681851E+03 OK ( 15.87 sec) O2-UKS-NMR-12.inp 0.681010E+03 OK ( 16.16 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nmr-uks-1 (59 of 183) done in 185.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/MC/regtest (77 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest-3-2 (78 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 6.13 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 4.72 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 6.01 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 5.94 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 6.70 sec) no-gapw-1.inp 0.243661E+04 OK ( 11.83 sec) no-gapw-2.inp 0.134947E+05 OK ( 8.86 sec) no-gapw-3.inp 0.135135E+05 OK ( 9.45 sec) no-gapw-4.inp 0.380131E+03 OK ( 11.41 sec) no-gapw-5.inp 0.163575E+05 OK ( 5.73 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 5.92 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 5.95 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 12.74 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 12.55 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 5.66 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 5.44 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 4.82 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 3.57 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 3.67 sec) h2-gapw-1.inp 0.236339E+02 OK ( 1.24 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 14.04 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 14.05 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nmr-6 (61 of 183) done in 174.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-bs (79 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 73.68 sec) hellium-pbe-4A.inp -4.96152027219923 OK ( 146.49 sec) hellium-pbe-5A.inp -4.96149931118882 OK ( 114.41 sec) ethylene-pbe-4A.inp -26.56120428551343 OK ( 86.69 sec) furane-pbe-4A.inp -80.83277822270711 OK ( 236.63 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-pod (5 of 183) done in 661.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-dft-filtermat (80 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249490 OK ( 61.07 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 61.66 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272539 OK ( 61.20 sec) si8_noort_broy_wc_direct_ene.inp 555.1772188627 OK ( 60.49 sec) si8_lsd_broy_stm.inp -30.92831595105478 OK ( 54.34 sec) si8_lsd_broy_wc_ene.inp 1440.4657846662 OK ( 44.91 sec) si8_lsd_broy_wc.inp 2032.3804958192 OK ( 45.04 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-6-2 (48 of 183) done in 392.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nmr-4 (81 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549432 OK ( 67.31 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sccs-2 (74 of 183) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-7 (82 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 4.04 sec) H2O-6.inp -17.14603641576941 OK ( 1.65 sec) H2-geo-1.inp -0.58531808517420 OK ( 3.60 sec) H2-geo-2.inp -1.12365243716354 OK ( 12.33 sec) H2-geo-3.inp -1.12364549811055 OK ( 10.02 sec) H2-geo-4.inp -1.09108573590439 OK ( 28.75 sec) H2-geo-5.inp -1.15154865141103 OK ( 79.60 sec) Cu.inp -64.51883502592327 OK ( 5.37 sec) H2O-debug-1.inp -8.12084591824419 OK ( 12.05 sec) H2O-debug-2.inp -16.00183627256370 OK ( 5.01 sec) H2O-debug-3.inp -15.74262975087415 OK ( 2.84 sec) H2O-debug-4.inp -15.74262975087415 OK ( 2.79 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 27.01 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 52.44 sec) H2O-debug-7.inp -34.01122049553690 OK ( 44.38 sec) C2H4-meta.inp -14.34735860769278 OK ( 3.50 sec) test-pdb.inp -115.77996962493063 OK ( 17.19 sec) H2O+SC.inp - OK ( 7.83 sec) spin_restraint.inp -4.63868802467894 OK ( 9.21 sec) H2O-meta_g.inp -17.16168353864565 OK ( 23.81 sec) H2O-meta_hydro.inp -77.65379785725708 OK ( 24.78 sec) H2O-7.inp -17.14737299477587 OK ( 6.58 sec) H2O_wavelet_free.inp -16.59417144697733 OK ( 7.06 sec) H2O_wavelet_free2.inp -16.58217277102576 OK ( 7.06 sec) H2O_wavelet_XZ.inp -16.58705134777257 OK ( 5.93 sec) NO2-EFG-1.inp 0.2895206349771620E+00 OK ( 4.62 sec) H2O-8.inp -16.99998002341023 OK ( 4.03 sec) H2O-9.inp -17.16151288983608 OK ( 25.61 sec) H.inp -0.40345508311902 OK ( 4.60 sec) basis_none_1.inp -17.10569678703737 OK ( 46.99 sec) basis_none_2.inp -17.11076726662859 OK ( 34.26 sec) cell-1.inp -21.0495583581 OK ( 3.03 sec) cell-2.inp -21.0496558677 OK ( 2.77 sec) He3_multi_ddapc.inp -7.33496693747990 OK ( 4.76 sec) N.inp -9.66927782045851 OK ( 2.82 sec) N_notfixedMM.inp -9.66080047890003 OK ( 2.79 sec) h2o-otdiag.inp -17.09951347001203 OK ( 3.95 sec) h2o-diag.inp -16.10105776220369 OK ( 1.67 sec) h2o-diag-sub.inp -17.10796281400148 OK ( 4.40 sec) h2o-otdiag-lsd.inp -12.43939517292099 OK ( 4.08 sec) H2O-extpot.inp -17.140002715561568 OK ( 16.34 sec) H-extpot.inp 0.367583149161545 OK ( 4.73 sec) H2O-analytic_vee.inp -17.165089831978850 OK ( 21.63 sec) H2O-read_cube.inp -17.165069594465500 OK ( 14.39 sec) 2H2O_meta_welltemp.inp -34.16302155141430 OK ( 17.62 sec) ND3_meta_welltemp.inp -11.80921591725914 OK ( 7.51 sec) H2O-gapw.inp -17.13880431623735 OK ( 9.42 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-4 (22 of 183) done in 662.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-pol (83 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ot-1 H2O.inp -17.13993164015303 OK ( 4.83 sec) H2O-print.inp -17.13993164015303 OK ( 10.11 sec) H2O-OT-1.inp -17.13993288492862 OK ( 6.10 sec) H2O-OT-2.inp -17.13993271168258 OK ( 5.04 sec) H2O-OT-3.inp -17.14010565282612 OK ( 19.28 sec) H2O-OT-4.inp -17.13983663781183 OK ( 2.90 sec) H2O-OT-5.inp -17.14028119979585 OK ( 1.64 sec) H2O-OT-6.inp -17.14023441029536 OK ( 9.36 sec) H2-1.inp -0.81434928939886 OK ( 12.40 sec) H2-2.inp -0.80551808334119 OK ( 9.58 sec) H2-3.inp -0.81893458480537 OK ( 12.31 sec) Ar-14.inp -20.95260103651540 OK ( 1.08 sec) Ar-15.inp -20.94915328744440 OK ( 1.59 sec) Ar-16.inp -20.95260103651540 OK ( 1.12 sec) Ar-17.inp -20.94915310647808 OK ( 1.22 sec) Ar-18.inp -20.95260103651540 OK ( 1.12 sec) Ar-19.inp -20.94915329488925 OK ( 1.35 sec) Ar-20.inp -20.95260103651540 OK ( 1.07 sec) Ar-21.inp -20.94915329581156 OK ( 1.30 sec) H2O-7.inp -16.61131961071498 OK ( 1.49 sec) H2O-8.inp -16.81098264028682 OK ( 4.56 sec) H2O-9.inp -16.81101028499617 OK ( 2.85 sec) H2O-10.inp -16.81101154767016 OK ( 3.07 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 9.50 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 8.95 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 12.57 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 12.01 sec) H2O-OT-ASPC-5.inp -17.13993068757215 OK ( 5.62 sec) H2O-OT-ASPC-6.inp -17.13941008471566 OK ( 5.74 sec) H2O-bs_input.inp -17.13993294311397 OK ( 6.00 sec) H2O-broyden-1.inp -17.16150836007280 OK ( 10.42 sec) H2O-broyden-2.inp -17.16049547859619 OK ( 8.63 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 8.23 sec) H2O-magnetic.inp 0.00000000 OK ( 3.60 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ot-1 (62 of 183) done in 218.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 40.65 sec) JAC_us.inp -0.123302841454E+03 OK ( 40.19 sec) JAC_gen.inp -0.125331681881E+03 OK ( 41.19 sec) arginine.inp 0.109450724370E+00 OK ( 0.59 sec) arginine0.inp 0.115267385339E+00 OK ( 0.48 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.44 sec) water_reord.inp 0.183700943310E-02 OK ( 4.79 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.66 sec) liquid.inp -0.857747949868E+02 OK ( 3.41 sec) wat125.inp -0.201482786158E+01 OK ( 1.27 sec) wat125_Tanneal.inp 125.767 OK ( 1.24 sec) wat125_Tanneal_restart.inp 443.013 OK ( 1.23 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.12 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.14 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.14 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.60 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 2.97 sec) acn-2.inp - OK ( 1.12 sec) H2OFe-5_75-2.inp - OK ( 1.42 sec) I3.inp 0.130398739829E+02 OK ( 0.34 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-5 (68 of 183) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-6 (84 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886944 OK ( 170.25 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 174.32 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192664 OK ( 98.44 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ps-implicit-2-2 (46 of 183) done in 445.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest-2-1 (85 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222236 OK ( 49.42 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 49.30 sec) c2h2-gpw-off.inp -12.47387109222236 OK ( 49.18 sec) c2h2-gpw-off.inp 0.261219 OK ( 49.12 sec) c2h2-gpw-reduce.inp -12.47387109222236 OK ( 48.84 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 48.68 sec) c2h2-gpw-restore.inp -12.47387109222236 OK ( 49.52 sec) c2h2-gpw-restore.inp 0.261219 OK ( 48.02 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-lvlshift (50 of 183) done in 396.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-dm-ls-scf-1 (87 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nonortho graphite.inp -0.192814784410E+02 OK ( 3.55 sec) graphite2.inp -0.192700098691E+02 OK ( 4.20 sec) graphite3.inp -0.192814784410E+02 OK ( 3.44 sec) graphite-stm.inp - OK ( 45.06 sec) graphite-lumo.inp -15.517030 OK ( 9.04 sec) graph_b111.inp 2.15955388E+01 OK ( 77.52 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 145.06 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nonortho (56 of 183) done in 291.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest (86 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-md-extrap (88 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005036 OK ( 17.40 sec) H2_dist_0.9_pao.inp -1.153696829898626 OK ( 18.15 sec) H2_dist_1.2_pao.inp -1.105593015894111 OK ( 14.80 sec) H2_dist_0.9_GP.inp -1.153605590903493 OK ( 3.00 sec) H2_dist_0.9_NN.inp -1.153602373733770 OK ( 7.82 sec) H2_dist_0.9_LAZY.inp -1.153510619360572 OK ( 3.00 sec) H2_GP_pot_checkforces.inp - OK ( 24.34 sec) H2_GP_overlap_checkforces.inp - OK ( 20.89 sec) H2_GP_r12_checkforces.inp - OK ( 23.96 sec) H2_LAZY_checkforces.inp - OK ( 23.86 sec) H2_NN_r12_checkforces.inp - OK ( 25.48 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-pao-4 (65 of 183) done in 187.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ps-implicit-2-3 (89 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 9.04 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 8.74 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 9.40 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 9.05 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 9.41 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 9.24 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 9.45 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 9.05 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 9.35 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 9.91 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 9.59 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 10.04 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 9.69 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 9.75 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 33.66 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nmr-1 (69 of 183) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-2-2 (90 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-rel h2o-1.inp -75.93975427734797 OK ( 29.56 sec) h2o-2.inp -75.93978939363804 OK ( 29.48 sec) h2o-3.inp -75.94409355379106 OK ( 104.85 sec) h2o-4.inp -75.95928404004619 OK ( 111.01 sec) h2o-5.inp -75.51398967165323 OK ( 96.64 sec) Hg_rel.inp -19596.66535609960920 OK ( 358.80 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-rel (28 of 183) done in 733.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-epr-1 (91 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668901727 OK ( 18.53 sec) Al2O3.inp -202.455703790511961 OK ( 16.20 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 4.73 sec) Co_complex.inp -134.129933980842907 OK ( 4.08 sec) N3_rp_md.inp -270.165560049588635 OK ( 32.25 sec) N3_dp_md.inp -270.165693708852586 OK ( 32.29 sec) N3_rp_dp_md.inp -270.165612978410365 OK ( 33.75 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest-3-4 (73 of 183) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-4 (92 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743424 OK ( 5.38 sec) H2O-3.inp -23.374149178307945 OK ( 10.27 sec) N3-rp_colvar.inp -270.215634431174863 OK ( 27.41 sec) Periclase.inp -44.998481897026068 OK ( 4.53 sec) Periclase_2.inp -42.823082248744186 OK ( 11.45 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 2.86 sec) LM-KSDO.inp -5270.28169316246294 OK ( 11.87 sec) LM-KSDO-D.inp -5270.37710158076879 OK ( 18.15 sec) SiO2.inp -2190.75485647496180 OK ( 27.94 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest-3-2 (78 of 183) done in 124.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653777 OK ( 79.79 sec) almo-md-full-x-then-scf.inp -136.986095053499326 OK ( 112.49 sec) almo-md-no-aspc.inp -136.473484271103104 OK ( 39.12 sec) xalmo-scf-md.inp -136.705599282831827 OK ( 80.73 sec) almo-md.inp -136.622582483465976 OK ( 43.94 sec) almo-md-wannier.inp -136.473478972490256 OK ( 29.15 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-almo-md (53 of 183) done in 388.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-3 (93 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-excl-R (94 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273358 OK ( 0.06 sec) c2h4.inp -311.78373390456755 OK ( 0.07 sec) ch2o.inp -475.58698781898636 OK ( 0.12 sec) ch4.inp -180.05471494670982 OK ( 0.07 sec) ch4-restart.inp -180.05471494670991 OK ( 0.04 sec) h2o.inp -348.56201315272017 OK ( 0.22 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.35 sec) h2op.inp -325.35457974557704 OK ( 0.10 sec) hcn.inp -346.49686119222832 OK ( 0.07 sec) hf.inp -499.98506659307861 OK ( 0.32 sec) nh4.inp -256.98965446201566 OK ( 0.13 sec) st.inp -2068.33296097919765 OK ( 1.18 sec) ch4-ot.inp -180.05385433112954 OK ( 0.33 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 6.22 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509818 OK ( 0.39 sec) NO2-ROKS.inp -746.41195758854076 OK ( 0.34 sec) hf_z.inp -499.28113628477752 OK ( 0.28 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.91 sec) H2O-PDDG.inp -327.87747718063741 OK ( 0.07 sec) b2h6_pm6.inp -191.26932146375478 OK ( 0.27 sec) ch2o_pm6.inp -440.23051289700749 OK ( 0.23 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.22 sec) md.inp -233.396761017507743 OK ( 9.33 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.41 sec) hcl.inp -279.22122951626670 OK ( 3.56 sec) hcl_ot.inp -279.22471953351783 OK ( 11.53 sec) hcl_z.inp -279.21403016786417 OK ( 3.45 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest-2-1 (85 of 183) done in 52.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 1.72 sec) N3-2.inp -29.65932125330271 OK ( 8.06 sec) N3-3.inp -29.49104040674971 OK ( 9.17 sec) N3-4.inp -29.21393266860815 OK ( 9.06 sec) N3-5.inp -29.50636857429546 OK ( 20.76 sec) N3-6.inp -29.47155900773227 OK ( 9.11 sec) N3-7.inp -29.34245996482187 OK ( 15.05 sec) N3-8.inp -27.49588880558374 OK ( 10.15 sec) N3-9.inp -29.51855122308015 OK ( 9.28 sec) N3-10.inp -29.76885496572657 OK ( 6.13 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 2.60 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 3.05 sec) H-1.inp -0.48747822927140 OK ( 1.07 sec) H-2.inp -0.48747588716604 OK ( 1.11 sec) H2O-1.inp -15.42239209734336 OK ( 0.99 sec) H2O.inp -17.16150637178037 OK ( 5.61 sec) H2O-dist-1.inp -34.28553811387584 OK ( 3.42 sec) H2O-dist-2.inp -34.28553811387584 OK ( 3.46 sec) H2O-dist-3.inp -34.28553811387584 OK ( 3.47 sec) H2O-dist-4.inp -34.28553811387584 OK ( 3.44 sec) H2O-dist-8.inp -33.47012389900128 OK ( 0.91 sec) H2_trip.inp -0.71619563505473 OK ( 2.71 sec) C-sic-1.inp -5.25260234791278 OK ( 5.01 sec) C-sic-2.inp -5.28420620593517 OK ( 3.23 sec) C_ot.inp -5.33746454516253 OK ( 1.86 sec) C_fermi.inp -5.34109284627943 OK ( 1.65 sec) Al_fermi.inp -8.17296838750617 OK ( 21.17 sec) H2O-plan-2.inp - OK ( 5.45 sec) H2O-plan-3.inp - OK ( 5.45 sec) H2O-broy.inp -15.92280592861539 OK ( 2.12 sec) H2O-dist-17.inp -33.47012389900128 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ot-2 (70 of 183) done in 188.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-excl-G (96 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-3 (95 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest H2O-MNDO.inp -351.41062851273358 OK ( 0.06 sec) c2h4.inp -311.78373390456755 OK ( 0.07 sec) ch2o.inp -475.58698781898693 OK ( 0.12 sec) ch4.inp -180.05471494670982 OK ( 0.07 sec) ch4-restart.inp -180.05471494670991 OK ( 0.05 sec) h2o.inp -348.56201315272006 OK ( 0.22 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.38 sec) h2op.inp -325.35457974557704 OK ( 0.11 sec) hcn.inp -346.49686119222832 OK ( 0.07 sec) hf.inp -499.98506659307861 OK ( 0.24 sec) nh4.inp -256.98965446201538 OK ( 0.14 sec) st.inp -2068.33296096813547 OK ( 1.44 sec) ch4-ot.inp -180.05385433112954 OK ( 0.30 sec) h2o_lsd-ot.inp -348.56201309940320 OK ( 5.95 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509852 OK ( 0.34 sec) NO2-ROKS.inp -746.41195754911871 OK ( 0.36 sec) c2h4_rm1.inp -306.76506723639000 OK ( 0.07 sec) h2op_2.inp -329.25843415683681 OK ( 0.92 sec) h2po4.inp -2630.34613337093879 OK ( 5.07 sec) geom.inp -5484.98115383717959 OK ( 10.62 sec) b2h6_pm6.inp -191.26932146375512 OK ( 0.30 sec) ch2o_pm6.inp -440.23051289700703 OK ( 0.22 sec) hcn_pm6.inp -314.52868313880936 OK ( 0.23 sec) H2O-MNDOD.inp -351.41062850631891 OK ( 0.37 sec) hcl.inp -277.98253318495534 OK ( 0.09 sec) brcl.inp -421.70439235613452 OK ( 0.12 sec) sih_x.inp -96.26092844300446 OK ( 0.09 sec) sih_y.inp -96.26092844300445 OK ( 0.09 sec) tio.inp -349.24954119989422 OK ( 0.10 sec) tio_noheader.inp -349.24954119989422 OK ( 0.11 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.07 sec) H2O-MNDO-si-nc.inp -351.41062851273358 OK ( 0.06 sec) h2o_gks.inp -312.50238362395925 OK ( 0.07 sec) h2o_gks_p.inp -312.50255232278204 OK ( 1.91 sec) h2o_gks_e.inp -312.28506268669742 OK ( 2.55 sec) ice-ewald-mol.inp -2502.02061965270195 OK ( 2.38 sec) ice-ewald-nomol.inp -2502.02061965270195 OK ( 2.41 sec) ice-ewald-r_cut.inp -2502.01852258319332 OK ( 2.27 sec) dimer_atprop.inp -697.08211512087814 OK ( 1.26 sec) h2o_vib.inp 1922.908930 OK ( 4.56 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest (86 of 183) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/ATOM/regtest-2 (97 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 2.11 sec) h2o_LRraman_loc.inp 0.00915 OK ( 60.94 sec) h2o_LRraman_noort.inp 0.02330 OK ( 10.38 sec) H2O_md_polar.inp 0.63549 OK ( 146.31 sec) xTB_LRraman.inp 0.00624 OK ( 0.27 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.26 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 5.16 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-polar (67 of 183) done in 229.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-lrigpw (98 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414223 OK ( 4.34 sec) H2O-gapw-all.inp -75.88129901176876 OK ( 5.43 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 1.56 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 1.58 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 1.66 sec) H2O-gapwxc-gth.inp -17.16421780562202 OK ( 13.01 sec) H2S-gapw.inp -11.26886317833799 OK ( 3.80 sec) HF_gapw_all_LB.inp -98.78814781392761 OK ( 5.39 sec) OF_gapw_all_lsd_LB.inp -174.10093735008519 OK ( 13.16 sec) H-gapw-all.inp -0.49303180665610 OK ( 2.37 sec) He2-all.inp -5.00398521082517 OK ( 2.87 sec) He2-all-md.inp -5.02915069972336 OK ( 16.57 sec) H2O-gapw-gth-pvh.inp -17.16034506414223 OK ( 4.38 sec) H2O-gapw-all_noortho.inp -75.88145710711663 OK ( 6.76 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 2.00 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 1.92 sec) Be_GAPW.inp -14.78558413889691 OK ( 1.91 sec) Na_atom.inp -154.80563563671606 OK ( 17.28 sec) h2o_dist.inp -17.10541211310303 OK ( 8.85 sec) H2S-gapw-gop.inp -11.25667348915563 OK ( 10.70 sec) H2S-gapw-ot.inp -11.03318649902944 OK ( 3.85 sec) H2S-gapw-gop-ot.inp -11.25777225793771 OK ( 10.90 sec) xrd.inp - OK ( 4.85 sec) HF_gapw_TPSS.inp -100.48458714812368 OK ( 178.45 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gapw (60 of 183) done in 332.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-lrigpw-2 (99 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 5.05 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 25.78 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 10.11 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 4.33 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.75 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345734 OK ( 7.98 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 8.80 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 24.00 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 16.12 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 1.54 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.83 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 5.65 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 5.65 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 5.02 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.72 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 5.60 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 5.77 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 10.87 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.10 sec) water_charge_array.inp -0.396436748361E-03 OK ( 2.12 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.24 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.30 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 3.85 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 3.77 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.56 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 4.04 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 17.24 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-1-4 (72 of 183) done in 194.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sym-3 (100 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-kind ch2o_1.inp -22.56644338703053 OK ( 3.53 sec) ch2o_2.inp -22.56644338703053 OK ( 3.27 sec) ch2o_3.inp -59.93603129436673 OK ( 3.54 sec) ch2o_4.inp -59.93603129436673 OK ( 3.52 sec) ch2o_5.inp -22.56644338703053 OK ( 3.42 sec) ch2o_6.inp -59.93603129436673 OK ( 3.49 sec) ch2o_7.inp -22.56644338703053 OK ( 3.46 sec) ch2o_8.inp -22.56644338703053 OK ( 3.39 sec) ch2o_9.inp -22.56644338703053 OK ( 3.39 sec) H2_upf.inp -1.13501863379979 OK ( 38.26 sec) H2O_upf.inp -17.11483154823142 OK ( 68.66 sec) CH2O_upf.inp -22.74203768592993 OK ( 100.58 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-kind (66 of 183) done in 244.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-6-4 (101 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.73 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.72 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 ( 1.63 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.32 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.25 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.32 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.31 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.33 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 2.30 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.10 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.35 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.35 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.33 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.34 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.11 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.34 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.34 sec) loop.inp -0.110975214201E+01 OK ( 0.99 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.23 sec) cyhex.inp 0.334467445119E-01 OK ( 0.28 sec) cycbut.inp 0.146699955633E+00 OK ( 0.29 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 ( 0.12 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.12 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.16 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.27 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.18 sec) acn_respa.inp -0.161228239673E+00 OK ( 2.21 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.29 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.53 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.30 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.30 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.28 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.25 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.29 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.28 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.24 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.59 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.67 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 1.74 sec) nh3-meta-walks_2r.inp 0.146633526513E-01 OK ( 1.61 sec) H2O-meta-combine.inp 0.104348759338E-02 OK ( 0.28 sec) lewis.inp -25.423499443424976 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-4 (92 of 183) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/LIBTEST (102 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 2.96 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 8.81 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 5.96 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 20.14 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 2.70 sec) c2h2_list-1.inp 0.287950E+03 OK ( 12.43 sec) no_list-1.inp 0.111932E+04 OK ( 12.27 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 13.46 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 16.32 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 7.77 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 6.22 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 5.99 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 20.36 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nmr-4 (81 of 183) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-5-vib (103 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.43 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.40 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 ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.45 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 ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.42 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 ( 0.41 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 ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.43 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.41 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 ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.42 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 ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.43 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.43 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 ( 0.44 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.43 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.41 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 ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.45 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-excl-R (94 of 183) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sym-4 (104 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.05 sec) c_27_CdSb.inp - OK ( 0.08 sec) c_27_Cementite.inp - OK ( 0.15 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.14 sec) c_27_CrB.inp - OK ( 0.06 sec) c_27_Cu3Sb.inp - OK ( 0.07 sec) c_27_CuSbS2.inp - OK ( 0.12 sec) c_27_CuTe.inp - OK ( 0.05 sec) c_27_Fe2C.inp - OK ( 0.07 sec) c_27_FeB.inp - OK ( 0.09 sec) c_27_FeS2.inp - OK ( 0.07 sec) c_27_Ga3Pt5.inp - OK ( 0.08 sec) c_27_GeS.inp - OK ( 0.06 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.07 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.11 sec) c_27_MgB2C2.inp - OK ( 0.33 sec) c_27_MgB4.inp - OK ( 0.16 sec) c_27_MnP.inp - OK ( 0.08 sec) c_27_MoPt2.inp - OK ( 0.06 sec) c_27_PbCl2.inp - OK ( 0.07 sec) c_27_PtSn4.inp - OK ( 0.06 sec) c_27_ReSi2.inp - OK ( 0.05 sec) c_27_Sb2O3.inp - OK ( 0.12 sec) c_27_Sb2S3.inp - OK ( 0.12 sec) c_27_sGa.inp - OK ( 0.04 sec) c_27_SnS.inp - OK ( 0.06 sec) c_27_SSi2.inp - OK ( 0.06 sec) c_27_TiO2.inp - OK ( 0.19 sec) c_27_TiS2.inp - OK ( 0.07 sec) c_27_TlF.inp - OK ( 0.03 sec) c_28_aHg.inp - OK ( 0.02 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.05 sec) c_28_corundum.inp - OK ( 0.11 sec) c_28_CoU.inp - OK ( 0.07 sec) c_28_CuPt.inp - OK ( 0.05 sec) c_28_Ga4Ni.inp - OK ( 0.13 sec) c_28_NH3.inp - OK ( 0.15 sec) c_28_NiSSb.inp - OK ( 0.12 sec) c_29_Al12W.inp - OK ( 0.12 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.06 sec) c_29_bixbyite.inp - OK ( 0.41 sec) c_29_SC16.inp - OK ( 0.11 sec) c_29_skutterudite.inp - OK ( 0.14 sec) c_2_aPu.inp - OK ( 0.14 sec) c_2_Cf.inp - OK ( 0.04 sec) c_2_P2I4.inp - OK ( 0.04 sec) c_31_aMn.inp - OK ( 0.30 sec) c_31_AsCu3S4.inp - OK ( 0.10 sec) c_31_C3Pu2.inp - OK ( 0.15 sec) c_31_cl16.inp - OK ( 0.08 sec) c_31_Cu5Zn8.inp - OK ( 0.18 sec) c_31_Fe4C.inp - OK ( 0.06 sec) c_31_MgAgAs.inp - OK ( 0.07 sec) c_31_MgSnCu4.inp - OK ( 0.08 sec) c_31_SiF4.inp - OK ( 0.06 sec) c_31_sulvanite.inp - OK ( 0.10 sec) c_31_zincblende.inp - OK ( 0.04 sec) c_32_Ag2O.inp - OK ( 0.06 sec) c_32_aPo.inp - OK ( 0.02 sec) c_32_aReO3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sym-3 (100 of 183) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sym-2 (105 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.42 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 ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.43 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.43 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.42 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 ( 0.40 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 ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.39 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 ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.38 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 ( 0.41 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 ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.44 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.40 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 ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.41 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 ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.43 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.43 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 ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.39 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 ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.42 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 ( 0.43 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-excl-G (96 of 183) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gapw-3 (106 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931217 OK ( 27.33 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832475 OK ( 28.79 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 5.12 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 4.72 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 1.26 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605728789 OK ( 8.11 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 3.38 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835197 OK ( 22.47 sec) CH_GV09_1.0.inp -4.43307760723417 OK ( 41.52 sec) H2O_GV09_1.0.inp -13.36025091212358 OK ( 43.69 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-hole-funct (76 of 183) done in 190.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sym-5 (107 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 2.75 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 4.53 sec) JAC_distr.inp -0.123353543684E+03 OK ( 41.91 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 1.25 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.37 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 3.29 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.83 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 4.31 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.93 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.37 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.19 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.29 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.33 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.59 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 4.61 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 4.54 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 4.59 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 4.56 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 4.75 sec) cubane_15.inp 0.1143720633 OK ( 2.11 sec) cubane_0.inp 0.1143720633 OK ( 2.10 sec) cf_genpot_debug.inp - OK ( 0.70 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 7.41 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 4.57 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.79 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 ( 1.14 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 1.15 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 1.10 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 1.14 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-6 (84 of 183) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sym-1 (108 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.07 sec) c_17_sCrFe.inp - OK ( 0.41 sec) c_17_SeTl.inp - OK ( 0.07 sec) c_17_Si2U3.inp - OK ( 0.08 sec) c_17_SiU3.inp - OK ( 0.06 sec) c_17_TCC.inp - OK ( 0.09 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.14 sec) c_17_zircon.inp - OK ( 0.16 sec) c_1_AsKSe2.inp - OK ( 0.10 sec) c_1_FeS2.inp - OK ( 0.11 sec) c_21_bainite.inp - OK ( 0.10 sec) c_21_bquartz.inp - OK ( 0.08 sec) c_21_CrSi2.inp - OK ( 0.07 sec) c_21_Mg2Ni.inp - OK ( 0.09 sec) c_22_Al5C3N.inp - OK ( 0.16 sec) c_22_bgraphite.inp - OK ( 0.05 sec) c_22_BN.inp - OK ( 0.05 sec) c_22_moissanite4.inp - OK ( 0.08 sec) c_22_moissanite6.inp - OK ( 0.12 sec) c_22_wurzite.inp - OK ( 0.05 sec) c_23_calcite.inp - OK ( 0.09 sec) c_23_Fe2P.inp - OK ( 0.09 sec) c_23_KAgCN2.inp - OK ( 0.19 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.09 sec) c_24_AlCCr2.inp - OK ( 0.11 sec) c_24_AlN3Ti4.inp - OK ( 0.16 sec) c_24_AsTi.inp - OK ( 0.07 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.05 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.11 sec) c_24_CoSn.inp - OK ( 0.05 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.05 sec) c_24_CuS.inp - OK ( 0.09 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.02 sec) c_24_idealo.inp - OK ( 0.06 sec) c_24_InNi2.inp - OK ( 0.06 sec) c_24_lavesC14.inp - OK ( 0.07 sec) c_24_lavesC36.inp - OK ( 0.17 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.09 sec) c_24_londsalite.inp - OK ( 0.06 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.06 sec) c_24_Ni3Sn.inp - OK ( 0.07 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.08 sec) c_24_W2B5.inp - OK ( 0.15 sec) c_25_AgAuSe.inp - OK ( 0.10 sec) c_25_AlPS4.inp - OK ( 0.10 sec) c_25_BaS3.inp - OK ( 0.09 sec) c_27_aIrV.inp - OK ( 0.06 sec) c_27_aNp.inp - OK ( 0.06 sec) c_27_aS.inp - OK ( 0.18 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.41 sec) c_27_CaCl2.inp - OK ( 0.05 sec) c_27_CaTiO3.inp - OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sym-2 (105 of 183) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-4-3 (109 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.40 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.27 sec) c_32_bcc.inp - OK ( 0.03 sec) c_32_bcristobalite.inp - OK ( 0.06 sec) c_32_Ca33Ge.inp - OK ( 0.11 sec) c_32_Ca7Ge.inp - OK ( 0.05 sec) c_32_causterite.inp - OK ( 0.31 sec) c_32_cferrite.inp - OK ( 0.36 sec) c_32_Cr23C6.inp - OK ( 0.38 sec) c_32_Cr3Si.inp - OK ( 0.08 sec) c_32_CsCl.inp - OK ( 0.03 sec) c_32_Cu2Mg.inp - OK ( 0.06 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.05 sec) c_32_F3W3C.inp - OK ( 0.31 sec) c_32_fcc.inp - OK ( 0.03 sec) c_32_ferrite.inp - OK ( 0.19 sec) c_32_fluorite.inp - OK ( 0.04 sec) c_32_Ga4Ni3.inp - OK ( 0.44 sec) c_32_hausterite.inp - OK ( 0.19 sec) c_32_Heusler.inp - OK ( 0.09 sec) c_32_hferrite16.inp - OK ( 0.12 sec) c_32_hferrite54.inp - OK ( 0.31 sec) c_32_La2O3.inp - OK ( 0.06 sec) c_32_NaCl.inp - OK ( 0.04 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.20 sec) c_32_Pt3O4.inp - OK ( 0.06 sec) c_32_Sb2Tl7.inp - OK ( 0.12 sec) c_32_Si34.inp - OK ( 0.23 sec) c_32_Si46.inp - OK ( 0.33 sec) c_32_spinel.inp - OK ( 0.14 sec) c_32_UB12.inp - OK ( 0.14 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.07 sec) c_5_AgAuTe4.inp - OK ( 0.09 sec) c_5_AlCl3.inp - OK ( 0.07 sec) c_5_AsCu3S4.inp - OK ( 0.13 sec) c_5_aSe.inp - OK ( 0.22 sec) c_5_AsGa.inp - OK ( 0.05 sec) c_5_AsK3S4.inp - OK ( 0.18 sec) c_5_Au5Mn2.inp - OK ( 0.07 sec) c_5_AuTe2.inp - OK ( 0.11 sec) c_5_B2Pd5.inp - OK ( 0.13 sec) c_5_bSe.inp - OK ( 0.13 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.07 sec) c_5_CuO.inp - OK ( 0.06 sec) c_5_FeCaSi2O6.inp - OK ( 0.18 sec) c_5_GeS2.inp - OK ( 0.10 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.08 sec) c_5_NiTi.inp - OK ( 0.06 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.81 sec) c_5_PdSn2.inp - OK ( 0.07 sec) c_5_Pu.inp - OK ( 0.08 sec) c_5_ZrO2.inp - OK ( 0.10 sec) c_7_AgZn.inp - OK ( 0.08 sec) c_7_BiI3.inp - OK ( 0.05 sec) c_7_cubane.inp - OK ( 0.14 sec) c_7_FeTiO3.inp - OK ( 0.13 sec) c_7_PdAl.inp - OK ( 0.30 sec) c_8_AlF3.inp - OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sym-4 (104 of 183) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-1-2 (110 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.08 sec) c_8_Fe2P.inp - OK ( 0.09 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.06 sec) c_9_LiNbO3.inp - OK ( 0.10 sec) c_9_moissanite.inp - OK ( 0.09 sec) c_9_NiS.inp - OK ( 0.07 sec) c_s24_CrCl3.inp - OK ( 0.16 sec) G_C1.inp - OK ( 0.04 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.03 sec) G_C2v.inp - OK ( 0.03 sec) G_C3h.inp - OK ( 0.04 sec) G_C3.inp - OK ( 0.03 sec) G_C3v.inp - OK ( 0.03 sec) G_C4h.inp - OK ( 0.03 sec) G_C4.inp - OK ( 0.03 sec) G_C4v.inp - OK ( 0.03 sec) G_C5h.inp - OK ( 0.03 sec) G_C5.inp - OK ( 0.03 sec) G_C5v.inp - OK ( 0.03 sec) G_C6h.inp - OK ( 0.03 sec) G_C6.inp - OK ( 0.03 sec) G_C6v.inp - OK ( 0.03 sec) G_C7h.inp - OK ( 0.03 sec) G_C7.inp - OK ( 0.04 sec) G_C7v.inp - OK ( 0.03 sec) G_C8h.inp - OK ( 0.04 sec) G_C8.inp - OK ( 0.04 sec) G_C8v.inp - OK ( 0.03 sec) G_Ci.inp - OK ( 0.04 sec) G_Cinfv.inp - OK ( 0.03 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.02 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.03 sec) G_D4h.inp - OK ( 0.03 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.03 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.02 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.03 sec) G_D7h.inp - OK ( 0.03 sec) G_D7.inp - OK ( 0.03 sec) G_D8d.inp - OK ( 0.03 sec) G_D8h.inp - OK ( 0.03 sec) G_D8.inp - OK ( 0.03 sec) G_Dinfh.inp - OK ( 0.03 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.14 sec) G_Kh.inp - OK ( 0.02 sec) G_Oh.inp - OK ( 0.03 sec) G_O.inp - OK ( 0.04 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.04 sec) G_S8.inp - OK ( 0.03 sec) G_Td.inp - OK ( 0.02 sec) G_Th.inp - OK ( 0.04 sec) G_T.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sym-5 (107 of 183) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-1-3 (111 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 1.08 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 1.10 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.72 sec) H2_curvy-1.inp -27.808687287777033 OK ( 12.48 sec) H2_curvy-2.inp -27.808687287777040 OK ( 36.73 sec) H2_curvy-3.inp -27.808687287777033 OK ( 12.47 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 2.19 sec) H2O-ewindow-01.inp -17.178459065016817 OK ( 28.63 sec) H2O-dft-ecube.inp -51.496123150108943 OK ( 20.44 sec) H2O-dipole.inp 0.48621123 OK ( 18.53 sec) H2O-restart-write.inp -51.496123150108943 OK ( 17.08 sec) H2O-restart-read.inp -51.496123419141583 OK ( 7.12 sec) H2O-restart-read-curvy.inp -51.496124074418269 OK ( 10.42 sec) H2O-curvy-prop.inp -17.163926787927860 OK ( 19.00 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 1.02 sec) H2O-dftb-tc2-2.inp -65.156509348964960 OK ( 1.09 sec) ch4_DIIS-TRS4.inp -7.995026750654149 OK ( 3.92 sec) cho_DIIS-TRS4.inp -22.137028020221507 OK ( 5.89 sec) C_TRS4.inp -5.308554325231732 OK ( 16.42 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-dm-ls-scf-3 (75 of 183) done in 223.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-rtp-2 (112 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/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 ( 0.04 sec) He_4.inp -1.344280962964 OK ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.05 sec) F_1.inp -24.171954774816 OK ( 0.16 sec) F_2.inp -24.171954774816 OK ( 0.15 sec) F_3.inp -24.171954774816 OK ( 0.15 sec) F_4.inp -23.517790822115 OK ( 0.11 sec) F_5.inp -23.437623684262 OK ( 0.09 sec) U.inp -25598.253318868850 OK ( 13.36 sec) Ru.inp -15.9518066199 OK ( 6.83 sec) Ru_basis.inp -15.951806619855 OK ( 0.14 sec) Ru_conf.inp -15.9897774741 OK ( 13.82 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 ( 0.11 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 ( 0.02 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046111 OK ( 0.74 sec) slater_3.inp -2.838751324071 OK ( 0.02 sec) slater_4.inp 8.063992740899 OK ( 0.05 sec) slater_5.inp 109583.1142107928 OK ( 0.06 sec) slater_6.inp 3762956.0605751979 OK ( 0.36 sec) slater_7.inp -2.8616551247 OK ( 1.67 sec) slater_8.inp -0.1875976021 OK ( 0.08 sec) slater_9.inp -525.7615443522 OK ( 0.52 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766750934 OK ( 7.32 sec) C.inp -37.799871796427 OK ( 0.63 sec) C_ADMM.inp -37.758721798836 OK ( 0.35 sec) C_tpss.inp -37.801438870459 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/ATOM/regtest-2 (97 of 183) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-6-3 (113 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860978 OK ( 10.68 sec) H2O-field-gopt-lsd.inp -16.84348812830065 OK ( 18.25 sec) H2O-field.inp -15.90320150373305 OK ( 2.62 sec) H2O-field-lsd.inp -15.92914916395207 OK ( 4.91 sec) HF-field.inp -24.70767796237118 OK ( 33.33 sec) HF-field-gopt.inp -24.70292863028897 OK ( 89.59 sec) HF-field-debug.inp - OK ( 167.53 sec) HF-dfilter-debug.inp - OK ( 70.29 sec) HF-dfield-gopt.inp -24.70417205608724 OK ( 66.63 sec) HF-dfield.inp -24.70404339826416 OK ( 32.68 sec) HF-dfield-debug.inp - OK ( 115.33 sec) HF-loc-field.inp -24.70412191165746 OK ( 36.08 sec) HF-loc-field-gopt.inp -24.72100063320899 OK ( 104.46 sec) HF-loc-field-debug.inp - OK ( 80.81 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-p-efield (20 of 183) done in 839.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-15 (114 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.12 sec) c_10_Al3Ni2.inp - OK ( 0.06 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.06 sec) c_10_bB.inp - OK ( 1.27 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.07 sec) c_10_caswellsiverite.inp - OK ( 0.08 sec) c_10_Fe7W6.inp - OK ( 0.15 sec) c_10_H3Ho.inp - OK ( 0.20 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.10 sec) c_10_Mo2B5.inp - OK ( 0.11 sec) c_10_omega.inp - OK ( 0.05 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.07 sec) c_12_BPO4.inp - OK ( 0.08 sec) c_13_MoNi4.inp - OK ( 0.09 sec) c_13_PdS.inp - OK ( 0.12 sec) c_13_Te4Ti5.inp - OK ( 0.07 sec) c_14_cristaobalite.inp - OK ( 0.09 sec) c_14_keatite.inp - OK ( 0.25 sec) c_14_ST12.inp - OK ( 0.08 sec) c_15_BaS3.inp - OK ( 0.06 sec) c_15_chalcopyrite.inp - OK ( 0.09 sec) c_15_PZT.inp - OK ( 0.07 sec) c_15_stannite.inp - OK ( 0.11 sec) c_17_Al2Cu.inp - OK ( 0.08 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.08 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.07 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.12 sec) c_17_AuCu.inp - OK ( 0.07 sec) c_17_B50.inp - OK ( 0.59 sec) c_17_bBeO.inp - OK ( 0.10 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.11 sec) c_17_Cu2Sb.inp - OK ( 0.07 sec) c_17_CuTi3.inp - OK ( 0.06 sec) c_17_Ga2Hf.inp - OK ( 0.08 sec) c_17_gCuTi.inp - OK ( 0.06 sec) c_17_HoCoGa5.inp - OK ( 0.07 sec) c_17_In2S3.inp - OK ( 0.20 sec) c_17_In.inp - OK ( 0.02 sec) c_17_Ir3Si.inp - OK ( 0.09 sec) c_17_Mn12Th.inp - OK ( 0.14 sec) c_17_Mn3O4.inp - OK ( 0.12 sec) c_17_MoB.inp - OK ( 0.08 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.10 sec) c_17_NbP.inp - OK ( 0.06 sec) c_17_PbO.inp - OK ( 0.05 sec) c_17_PPr4.inp - OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sym-1 (108 of 183) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-dm-ls-scf-2 (115 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.29 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.59 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.34 sec) silicon_cluster_4.inp -14.5520435455 OK ( 1.09 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.38 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.56 sec) al2o3.inp -0.281494799779E+03 OK ( 2.04 sec) al2o3-res.inp -0.281518554272E+03 OK ( 6.53 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.81 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.79 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.96 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 1.16 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.28 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.33 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.34 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.03 sec) NaCl.inp -0.754271873807E+02 OK ( 1.42 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 1.68 sec) water_2_TS.inp -0.0007023080 OK ( 16.73 sec) water_2_TS_CG.inp -0.0034700359 OK ( 37.92 sec) argon.inp -0.0001787063 OK ( 2.60 sec) 2d_pot.inp -0.3565466437 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.83 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.83 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.82 sec) agpt.inp -0.292077327941E+01 OK ( 1.05 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 ( 0.09 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-3 (93 of 183) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-4-2 (116 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.30 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 82.82 sec) deca_cg.inp -0.710872118265616 OK ( 1.88 sec) deca_sc.inp -0.252779471272459 OK ( 3.48 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.15 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.36 sec) nacl_cg.inp -160.303854183949824 OK ( 9.99 sec) nacl_sc.inp -160.303854183861290 OK ( 22.52 sec) quartz_cg.inp 0.110910625643E+02 OK ( 32.14 sec) quartz_sc.inp 0.110910625668E+02 OK ( 30.96 sec) flibe.inp -0.117512040363E+01 OK ( 0.36 sec) fli_small1.inp 1.310083443876858 OK ( 0.10 sec) fli_small2.inp -0.280532103030175 OK ( 0.10 sec) fli_small3.inp -0.204261021617205 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-pol (83 of 183) done in 190.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/DFTB/regtest-nonscc (117 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288448 OK ( 6.65 sec) extrap-2.inp -34.29743973262727 OK ( 7.92 sec) extrap-3.inp -34.29743973259223 OK ( 6.93 sec) extrap-4.inp -23.96820372058754 OK ( 7.83 sec) extrap-5.inp -34.29743973259223 OK ( 7.12 sec) extrap-6.inp -34.29743996643139 OK ( 6.73 sec) extrap-7.inp -24.76644638274713 OK ( 8.09 sec) extrap-8.inp -34.29743818524955 OK ( 6.00 sec) extrap-9.inp -34.29743969070997 OK ( 8.19 sec) extrap-10.inp -34.29743973259223 OK ( 6.93 sec) extrap-1-far.inp -34.03789137521020 OK ( 6.41 sec) extrap-2-far.inp -34.03789135561561 OK ( 6.31 sec) extrap-3-far.inp -34.03789135566726 OK ( 6.34 sec) extrap-4-far.inp -34.03789135566566 OK ( 6.27 sec) extrap-5-far.inp -34.03789135566726 OK ( 6.17 sec) extrap-6-far.inp -34.03789123925029 OK ( 6.69 sec) extrap-7-far.inp -34.03789133026787 OK ( 7.45 sec) extrap-8-far.inp -34.03789135566642 OK ( 6.53 sec) extrap-9-far.inp -34.03789156693587 OK ( 8.67 sec) extrap-10-far.inp -34.03789135566726 OK ( 6.40 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-md-extrap (88 of 183) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-2 (118 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/LIBTEST test_01.inp - OK ( 10.10 sec) test_02.inp - OK ( 5.42 sec) test_pw.inp - OK ( 0.87 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 ( 0.02 sec) test_cp_fm_gemm_01.inp - OK ( 1.05 sec) test_cp_fm_gemm_02.inp - OK ( 0.50 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.09 sec) dbcsr_multistack.inp - OK ( 0.46 sec) dbcsr_types.inp - OK ( 0.41 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 1.15 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 1.06 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.88 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 1.04 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.90 sec) dbcsr_types_01.inp 272584373.29241341 OK ( 0.34 sec) dbcsr_types_02.inp 272584373.29241341 OK ( 0.37 sec) dbcsr_types_03.inp 272584373.29241341 OK ( 0.38 sec) dbcsr_types_04.inp 272584373.29241341 OK ( 0.36 sec) dbcsr_types_05.inp 272584373.29241341 OK ( 0.35 sec) dbcsr_io_1.inp - OK ( 0.13 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 9.40 sec) test_eri_mme_accuracy.inp - OK ( 5.24 sec) test_eri_mme_accuracy_longrange.inp - OK ( 5.33 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 5.32 sec) test_eri_mme_performance.inp - OK ( 6.83 sec) test_minimax.inp - OK ( 0.95 sec) test_shg_integrals_01.inp - OK ( 5.51 sec) test_shg_integrals_02.inp - OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/LIBTEST (102 of 183) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest-4 (119 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336559 OK ( 19.69 sec) almo-guess.inp -137.653042893416284 OK ( 52.74 sec) almo-scf.inp -137.652214083887628 OK ( 55.21 sec) almo-d.inp -85.963944793660389 OK ( 75.64 sec) almo-fullx.inp -137.653899517584335 OK ( 23.95 sec) almo-fullx-then-scf.inp -137.653043387705992 OK ( 37.95 sec) almo-then-wannier.inp -137.653091046048360 OK ( 24.98 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-almo-1 (71 of 183) done in 293.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nmr-5 (120 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 16.32 sec) MC_QS_restart.inp -51.34909000 OK ( 18.98 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.62 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.50 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.38 sec) canonical.inp 0.55333815 OK ( 0.23 sec) canonical_bias.inp 0.38566238 OK ( 0.76 sec) virial.inp -.723498E+03 OK ( 0.91 sec) hmc.inp -2.49775342 OK ( 39.51 sec) MC_QS_cluster.inp -123.50714373337344 OK ( 161.08 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/MC/regtest (77 of 183) done in 251.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-shell-pol (121 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 20.52 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 37.12 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 27.97 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 16.85 sec) H2Om.inp -75.90112324269232 OK ( 44.28 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-epr-1 (91 of 183) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-stress (122 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 4.58 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 4.59 sec) water_3_dist.inp -0.146090953012E-03 OK ( 4.81 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.56 sec) water_hbonds_dist.inp 0.757996144599E-04 OK ( 4.61 sec) ethene.inp 0.300193181240E-02 OK ( 0.52 sec) butane.inp 0.465913117368E-01 OK ( 2.08 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.84 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.81 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.96 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.89 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.81 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.82 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.85 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.71 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.30 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.90 sec) h2po4.inp -0.793833783008E+01 OK ( 1.55 sec) multi_psf.inp -0.379512460146E+01 OK ( 3.59 sec) multi_frag.inp -0.417322869047E+01 OK ( 7.77 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 6.87 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.17 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 ( 0.21 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-2020-01-17_10-30-18/tests/Fist/regtest-1-2 (110 of 183) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-hirshfeld (123 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.51 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.48 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.51 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.50 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.50 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.49 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.50 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.54 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 ( 9.13 sec) mtd_test0_cuthill.inp -0.876148634765E-02 OK ( 9.12 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 8.82 sec) mtd_test0_cuthillslow.inp -0.980794744891E-02 OK ( 8.90 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-15 (114 of 183) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-image (124 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest-4 4ring1.inp -596.99320482604230 OK ( 2.76 sec) 4ring2.inp -596.99253718612636 OK ( 2.74 sec) 5ring1.inp -747.21035426294509 OK ( 2.69 sec) 5ring2.inp -747.21035426294429 OK ( 2.65 sec) 5ring3.inp -747.20965558443902 OK ( 2.73 sec) 6ring1.inp -896.90110401254890 OK ( 2.79 sec) 6ring2.inp -896.90118006227056 OK ( 2.77 sec) 6ring3.inp -896.90058084917916 OK ( 2.71 sec) 6ring4.inp -896.90057395788904 OK ( 2.72 sec) 6ring5.inp -896.90289382793799 OK ( 2.77 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest-4 (119 of 183) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/NEB/regtest-4 (125 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977805 OK ( 1.17 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 4.79 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 4.78 sec) ace_ala_nme_pm6_03.inp -67.527159993648183 OK ( 4.74 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 1.76 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 1.85 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 1.80 sec) ace_ala_nme_pm6_07.inp -67.527158934419731 OK ( 4.84 sec) ace_ala_nme_pm6_08.inp -67.527158510791878 OK ( 4.76 sec) ace_ala_nme_pm6_09.inp -67.527158510791878 OK ( 4.83 sec) ace_ala_nme_pm6_10.inp -67.527164714463197 OK ( 1.78 sec) ace_ala_nme_pm6_11.inp -67.527159837474528 OK ( 1.81 sec) ace_ala_nme_pm6_12.inp -67.527159837474528 OK ( 1.82 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.70 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 1.06 sec) H2O-32-dftb-ls-6.inp -65.156509160977805 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-dm-ls-scf-2 (115 of 183) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-meta (126 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.08 sec) ch2o-2.inp -5.82159061359820 OK ( 0.14 sec) ch2o-3.inp -5.81373413468792 OK ( 0.15 sec) ch2o-r.inp -5.81373413468792 OK ( 0.15 sec) h2-1.inp -0.70875565358819 OK ( 0.04 sec) h2-2.inp -0.70875565358819 OK ( 0.06 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969307 OK ( 0.13 sec) h2o-32_1.inp -131.08636939008767 OK ( 1.47 sec) h2o-32_2.inp -131.07999691054357 OK ( 1.46 sec) h2o-32_3.inp -131.07520911566399 OK ( 0.98 sec) h2o-32_4.inp -131.07520911521175 OK ( 7.08 sec) MoS.inp -2.99616182900092 OK ( 1.08 sec) n2.inp -4.86560729572791 OK ( 0.76 sec) s2.inp -4.83731808711856 OK ( 0.16 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.10 sec) MoS_atprop.inp -2.99616182900092 OK ( 1.05 sec) h2o-32_atprop.inp -131.08636939008767 OK ( 1.50 sec) co2_1.inp -8.55586246566685 OK ( 0.06 sec) co2_2.inp -8.55586246566686 OK ( 0.06 sec) co2_3.inp -8.55586246566686 OK ( 0.06 sec) si_kp1.inp -10.06358203475393 OK ( 1.15 sec) si_kp2.inp - OK ( 12.82 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/DFTB/regtest-nonscc (117 of 183) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ot-refine-2 (127 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 3.38 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 5.24 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 3.77 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 3.48 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 3.42 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 3.70 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.84 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 3.39 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 1.59 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 5.89 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 7.51 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 7.41 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 6.88 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 3.43 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468565 OK ( 13.23 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-rtp-2 (112 of 183) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-2-1 (128 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.66 sec) TNF2_OPLS.inp -0.0322667243 OK ( 1.01 sec) H+.inp 0.016349647995117 OK ( 1.89 sec) ef.inp 0.000237442973528 OK ( 0.04 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.51 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.20 sec) multipole_charge.inp -15.287642442896619 OK ( 0.12 sec) multipole_charge_check.inp -15.287641646632435 OK ( 0.10 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 ( 0.04 sec) multipole_zero.inp 0.113890035603409 OK ( 0.04 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.98 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 4.63 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.47 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 8.47 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 4.89 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 4.41 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 25.00 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104788 OK ( 16.43 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.54 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.22 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-1-3 (111 of 183) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-dft-vdw-corr-1 (129 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041138 OK ( 7.66 sec) H2-big-2.inp -27.808422055528279 OK ( 7.50 sec) H2-big-3.inp -27.808586398678830 OK ( 8.03 sec) H2-big-4.inp -27.808505168773820 OK ( 7.96 sec) H2-big-5.inp -18.233645147453601 OK ( 3.16 sec) H2-big-6.inp -18.233645147453601 OK ( 2.87 sec) H2-big-7.inp -27.808422055041145 OK ( 15.32 sec) H2-big-8.inp -27.808422055041138 OK ( 11.92 sec) H2-big-9.inp -27.808395635731472 OK ( 7.89 sec) H2-big-10.inp -27.861568340601050 OK ( 35.70 sec) H2-big-11.inp -27.861589857345464 OK ( 68.04 sec) H2-big-12.inp -27.808422055041138 OK ( 7.87 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 4.37 sec) H2-big-nimages.inp -27.808422055041159 OK ( 7.87 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.76 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 3.11 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-dm-ls-scf-1 (87 of 183) done in 207.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/DFTB/regtest (130 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135154 OK ( 5.99 sec) C4H10-qmmm-gauss-1.inp -27.99615935895865 OK ( 3.19 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 3.14 sec) C4H10-qmmm-gauss-3.inp -16.28646466218862 OK ( 6.14 sec) C4H10-qmmm-gauss-4.inp -14.20640099629948 OK ( 6.55 sec) C4H10-qmmm-gauss-5.inp -14.20640099629949 OK ( 6.61 sec) C4H10-qmmm-gauss-6.inp -14.20640099629961 OK ( 6.61 sec) C4H10-qmmm-gauss-7.inp -14.93841856898774 OK ( 6.07 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 3.17 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 3.88 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 9.32 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 10.16 sec) sio2-qmmm-gauss-1.inp -487.25602647620724 OK ( 9.26 sec) sio2-qmmm-gauss-2.inp -487.31898447629760 OK ( 8.86 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 4.86 sec) constr.inp -28.2314151412 OK ( 19.76 sec) C4H10-qmmm-gauss-12.inp -14.20640099629961 OK ( 6.26 sec) constr_hb_mm.inp -30.72831524242603 OK ( 13.84 sec) constr_hb_qm.inp -30.55019251857214 OK ( 13.77 sec) water_3_dist.inp -0.171314409831E+02 OK ( 4.07 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-3 (95 of 183) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/xTB/regtest (131 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 23.32 sec) H2O-meta.inp -17.16168353864565 OK ( 23.16 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 10.00 sec) H2O-meta_res1.inp -17.16200759021188 OK ( 5.67 sec) H2O-meta_res2.inp -17.16019189138902 OK ( 14.91 sec) H2O-meta_res3.inp -17.16211383661780 OK ( 14.36 sec) H2O-tpss.inp -34.47564039699692 OK ( 14.30 sec) H2O-tpss_new.inp -34.47564039699692 OK ( 13.38 sec) farming.inp - OK ( 16.86 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 24.70 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 13.75 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 14.65 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-2-2 (90 of 183) done in 193.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-4-1 (132 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/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 3370.325146 OK ( 0.14 sec) wat_mode_sel_range.inp 1736.718534 OK ( 0.15 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.60 sec) N3dye_geoopt.inp 0.5616272352 OK ( 75.47 sec) N3dye_vib_bfgs.inp 1503.831953 OK ( 18.00 sec) N3dye_vib_bfgs2.inp 1721.151820 OK ( 6.25 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 7.23 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 6.27 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.98 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 6.32 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-5-vib (103 of 183) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-4 (133 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 1.21 sec) h2o_ot_chol_diis_1.inp -17.13847256793130 OK ( 1.52 sec) h2o_ot_lwdn_1.inp -17.09607220195586 OK ( 1.24 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 1.52 sec) o2_ot_chol_1.inp -31.70785812512160 OK ( 1.63 sec) o2_ot_chol_diis_1.inp -31.82229826057908 OK ( 2.11 sec) o2_ot_lwdn_1.inp -31.70373819277019 OK ( 1.65 sec) o2_ot_lwdn_diis_1.inp -31.81621403028391 OK ( 2.07 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.44 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.41 sec) h2o_ot_precond_5.inp -15.99918948158303 OK ( 0.44 sec) h2o_ot_precond_6.inp -15.99918948158303 OK ( 0.46 sec) h2o_ot_precond_7.inp -15.97103079410609 OK ( 0.45 sec) h2o_ot_precond_8.inp -15.97103079410609 OK ( 0.45 sec) h2o_ot_precond_10.inp -16.03148125381918 OK ( 0.44 sec) h2o_ot_precond_11.inp -16.03148125381918 OK ( 0.41 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.63 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.67 sec) no_ot_precond_5.inp -24.52785846603322 OK ( 0.72 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.75 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.76 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.77 sec) no_ot_precond_10.inp -24.51330398784122 OK ( 0.72 sec) no_ot_precond_11.inp -24.51330398784122 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ot-refine-2 (127 of 183) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-1-1 (134 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/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 -4.07060757309578 OK ( 0.12 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.13 sec) epc_1.inp -4.07357205844602 OK ( 0.22 sec) epc_2.inp -4.07355023693330 OK ( 0.10 sec) epc_3.inp -4.10500910796087 OK ( 0.23 sec) epc_4.inp -4.07358020377115 OK ( 0.35 sec) fdeb_1.inp - OK ( 1.52 sec) fdeb_2.inp - OK ( 1.54 sec) fdeb_3.inp - OK ( 0.99 sec) fdeb_4.inp - OK ( 2.23 sec) fdeb_5.inp - OK ( 0.95 sec) fdeb_6.inp - OK ( 2.35 sec) fdeb_7.inp - OK ( 3.73 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/DFTB/regtest (130 of 183) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-chi-1 (135 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.27 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.25 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.29 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.26 sec) epc_1.inp -5.77019903377017 OK ( 0.34 sec) epc_2.inp -5.77017237051011 OK ( 0.23 sec) epc_3.inp -5.77019903377017 OK ( 0.33 sec) epc_4.inp -5.77021119370205 OK ( 0.46 sec) fdeb_1.inp - OK ( 1.66 sec) fdeb_2.inp - OK ( 1.68 sec) fdeb_3.inp - OK ( 1.10 sec) fdeb_4.inp - OK ( 2.42 sec) fdeb_5.inp - OK ( 1.12 sec) fdeb_6.inp - OK ( 2.45 sec) fdeb_7.inp - OK ( 3.90 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/xTB/regtest (131 of 183) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-14 (136 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576941 OK ( 1.52 sec) htest_2.inp -17.14603641576941 OK ( 1.58 sec) htest_3.inp -17.14603641576941 OK ( 1.70 sec) htest_4.inp -17.14603641576941 OK ( 1.54 sec) htest_5.inp -17.14603641576941 OK ( 1.45 sec) htest_6.inp -17.14603641576941 OK ( 1.83 sec) htest_7.inp -17.13771713040775 OK ( 2.21 sec) htest_8.inp -17.13771713040775 OK ( 2.18 sec) htest_9.inp -17.13771713040775 OK ( 2.57 sec) hlsd_1.inp -16.81101156919301 OK ( 2.93 sec) hlsd_2.inp -16.81101156919301 OK ( 3.66 sec) hlsd_3.inp -16.81101156919301 OK ( 3.08 sec) hlsd_4.inp -16.81101156919301 OK ( 3.03 sec) hlsd_5.inp -16.81101156919301 OK ( 3.58 sec) hlsd_6.inp -16.80070757657563 OK ( 4.66 sec) hlsd_7.inp -16.80070757657563 OK ( 4.66 sec) hlsd_8.inp -16.80070757657563 OK ( 5.30 sec) hlsd_9.inp -16.80070757657563 OK ( 5.20 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-hirshfeld (123 of 183) done in 59.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.66 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 1.27 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.64 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.19 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.20 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.20 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.19 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.18 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.59 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.21 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.64 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.22 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.22 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.61 sec) water_IPBV.inp -0.774426618559E+01 OK ( 1.60 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 1.38 sec) sod.inp 0.119421504330E+02 OK ( 0.28 sec) sod2.inp 0.119421504330E+02 OK ( 0.27 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.98 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.98 sec) nacl_wat.inp -0.911029622425E+01 OK ( 6.29 sec) H2O-ST_debug.inp 0.0000019818 OK ( 14.61 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.77 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.78 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 18.42 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 18.00 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 3.09 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-2 (118 of 183) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-10 (137 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ot-refine (138 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 7.69 sec) HeH-cdft-newton-fd1backward.inp -2.80098998787517 OK ( 7.25 sec) HeH-cdft-newton-fd2.inp -2.71319647348350 OK ( 9.28 sec) HeH-cdft-newton-fd1central.inp -2.76357382083966 OK ( 9.13 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852471466625 OK ( 26.93 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516492 OK ( 5.05 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811929419 OK ( 32.48 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-4-2 (116 of 183) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-1 (139 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.31 sec) pot_input.inp 0.427871243040E-01 OK ( 0.07 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.11 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.11 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 ( 0.20 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.15 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.40 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.43 sec) argon.inp -0.211229963864E+00 OK ( 1.09 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.15 sec) water_1.inp 0.374760458659E-02 OK ( 2.06 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.26 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.27 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.25 sec) water_2.inp 0.268336530288E-02 OK ( 1.96 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.94 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-1-1 (134 of 183) done in 20.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 7.62 sec) HeH-cdft-newton-fd1.inp -2.432124886341523 OK ( 28.68 sec) HeH-cdft-md-newton-1-1.inp -2.438122049173634 OK ( 17.11 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661479959 OK ( 22.98 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661479959 OK ( 22.76 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301724 OK ( 21.39 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-4-3 (109 of 183) done in 123.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 8.92 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 8.97 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 3.40 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 20.47 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 20.70 sec) o2-gapw-uks-4.inp 0.766293E+03 OK ( 7.81 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nmr-5 (120 of 183) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gapw-2 (141 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/SE/regtest_2 (140 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-2-erf (142 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260920 OK ( 6.83 sec) 2gly_IT-NEB-CV.inp -1.78745287538668 OK ( 9.47 sec) 2gly_IT-NEB-CV-res.inp -1.79824935556635 OK ( 4.12 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294868899 OK ( 20.10 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84459066555047 OK ( 17.67 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/NEB/regtest-4 (125 of 183) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-md-lgvregion (143 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.14 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.57 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.26 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.39 sec) argon-gle_r.inp -0.170320310332E+00 OK ( 1.41 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 7.25 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 ( 0.11 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-14 (136 of 183) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-2-swave (144 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134793 OK ( 171.30 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041286 OK ( 71.92 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ps-implicit-2-3 (89 of 183) done in 245.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-8 (145 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796692 OK ( 0.92 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.98 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.94 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633922 OK ( 1.02 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230406 OK ( 1.03 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.99 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.99 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.96 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.97 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.98 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 1.01 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 1.03 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 1.02 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 0.99 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 1.05 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 1.11 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-2-erf (142 of 183) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-2 (146 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/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 ( 0.22 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.17 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 ( 0.18 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.64 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.69 sec) nh3-meta-2.inp 0.646119453300E-02 OK ( 1.64 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.61 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 3.14 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 2.18 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 2.16 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 ( 2.29 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 2.28 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-10 (137 of 183) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-almo-eda (147 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.17 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.29 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.26 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.26 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.95 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.17 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.05 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.17 sec) Si_tersoff_qmmm.inp -3418.06809308969923 OK ( 12.87 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/SE/regtest_2 (140 of 183) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-gauss (148 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833371974 OK ( 68.34 sec) cu2cl6_m3_std.inp -169.43148291410392 OK ( 67.62 sec) cu2cl6_m1_clp6cud9.inp -183.98920658852967 OK ( 68.06 sec) cu2cl6_m3_clp6cud9.inp -183.76051966171224 OK ( 67.49 sec) o2.inp -31.67129696553665 OK ( 66.71 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-bs (79 of 183) done in 341.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest-3-3 (149 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 8.12 sec) crys_per_qmmm_anal.inp -0.03306937241367 OK ( 7.74 sec) crys_per_qmmm_spln.inp -0.03306936676681 OK ( 8.07 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 4.99 sec) acn-qmmm-re.inp -14.78512402428039 OK ( 3.08 sec) acn-conn-1.inp -291.98859623989159 OK ( 10.29 sec) wat_nacl.inp -16.691503876219240 OK ( 10.94 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-4 (133 of 183) done in 57.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/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 ( 0.02 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-2020-01-17_10-30-18/tests/Fist/regtest-gauss (148 of 183) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ot-1-vib (151 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-epr-2 (150 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 8.87 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 9.05 sec) O2-uks-chi-gpw-1.inp 0.102375E+03 OK ( 15.40 sec) O2-uks-chi-gpw-2.inp 0.102375E+03 OK ( 15.19 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-chi-1 (135 of 183) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-all-electron (152 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.93 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.94 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.93 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743680 OK ( 0.94 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.94 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 1.03 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 0.97 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 1.00 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.96 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 0.97 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.97 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 1.06 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 1.01 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.98 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 1.01 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 1.01 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-2-swave (144 of 183) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/FARMING/regtest-1 (153 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 7.71 sec) HeH-cdft-secant.inp -2.43380161366958 OK ( 11.56 sec) HeH-cdft-broyden-bt1.inp -2.43247404298142 OK ( 18.92 sec) HeH-cdft-broyden-bt2.inp -2.43226496743085 OK ( 19.19 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270791021781 OK ( 13.83 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-4-1 (132 of 183) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/FE/regtest-1 (154 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 21.29 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 22.30 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 21.09 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 34.57 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 7.10 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-image (124 of 183) done in 109.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731283049 OK ( 39.60 sec) H2_tz2p_lri_diag.inp -1.05776908391157 OK ( 12.28 sec) H2_tz2p_lri_ot.inp -1.10263848158073 OK ( 11.45 sec) O2_opt_lribas.inp 0.0001055025 OK ( 15.19 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 15.68 sec) O2_debug_ints.inp - OK ( 13.33 sec) H2O_lri_stress.inp -17.14960221353889 OK ( 8.49 sec) H2O_lri_inv_autoselect.inp -17.14529622380632 OK ( 4.16 sec) H2O_lri_shg.inp -10.25090613732854 OK ( 6.48 sec) H2O_lri_molopt.inp -17.16068977345629 OK ( 46.87 sec) H2O_lri_ppl.inp 0.00096169 OK ( 47.34 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-lrigpw (98 of 183) done in 225.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-9 (155 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ot-refine-3 (156 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880747 OK ( 2.80 sec) wfn_ex2.inp -636.12635360968045 OK ( 2.60 sec) wfn_ex3.inp -636.12635356504131 OK ( 2.92 sec) wfn_ex4.inp -636.12635359101193 OK ( 3.17 sec) H2O-4.inp -636.04298707893668 OK ( 4.34 sec) LiH.inp 1.045281E+01 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest-3-3 (149 of 183) done in 22.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.45 sec) farming-2.inp - OK ( 1.46 sec) farming-3.inp - OK ( 1.51 sec) farming-4.inp - OK ( 1.48 sec) farming-5.inp - OK ( 1.61 sec) farming-6.inp - OK ( 1.28 sec) farming-7.inp - OK ( 1.45 sec) farming-8.inp - OK ( 1.47 sec) farming-9.inp - OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/FARMING/regtest-1 (153 of 183) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-11 (157 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-rtp-1 (158 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 6.55 sec) G87_2.inp -0.145433971013E+01 OK ( 6.60 sec) G96.inp -0.136974966200E+01 OK ( 6.46 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 6.42 sec) water.inp -0.217671791224E-04 OK ( 2.81 sec) water_vel.inp 0.326955141886E-03 OK ( 2.79 sec) water_2.inp 0.210987116850E-02 OK ( 2.89 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-8 (145 of 183) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-13 (159 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622523 OK ( 3.51 sec) h2o_ot_refine_2.inp -17.09533893326596 OK ( 3.45 sec) h2o_ot_refine_diis_1.inp -17.16034285285234 OK ( 4.12 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 4.18 sec) o2_ot_refine_1.inp -31.50322326962441 OK ( 6.21 sec) o2_ot_refine_2.inp -31.29867256671144 OK ( 5.93 sec) o2_ot_refine_diis_1.inp -31.68975974949591 OK ( 7.06 sec) o2_ot_refine_diis_2.inp -31.26277230138732 OK ( 6.97 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 7.48 sec) o2_ot_refine_roks.inp -31.23722653728601 OK ( 5.83 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ot-refine (138 of 183) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nmr-3 (160 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 35.97 sec) H2-vib_tc.inp -5.75148845 OK ( 35.10 sec) H2O-2.inp -17.14619644954590 OK ( 3.79 sec) H2O-3.inp -17.14553123459408 OK ( 3.99 sec) H2O-4.inp -17.14677584574921 OK ( 4.07 sec) ZrO.inp -62.20520122489678 OK ( 2.34 sec) Ar-12.inp -21.04251999575906 OK ( 4.74 sec) Ar-13.inp -21.12624107439709 OK ( 4.29 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-2-1 (128 of 183) done in 97.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127468 OK ( 6.92 sec) langevin_regions-2.inp -34.29677997265435 OK ( 6.79 sec) langevin_regions-3.inp -34.28350376127468 OK ( 6.87 sec) langevin_regions-4.inp -34.28727275621164 OK ( 7.13 sec) langevin_regions-5.inp -34.36743837328396 OK ( 7.54 sec) langevin_regions-6.inp -34.36335765695710 OK ( 7.79 sec) langevin_regions-7.inp -34.37404052082773 OK ( 7.81 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-md-lgvregion (143 of 183) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-3-1 (162 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/NEB/regtest-2 (161 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 7.73 sec) He+-noconstraint.inp -2.05007934458371 OK ( 1.11 sec) H-noconstraint.inp -0.45734465780295 OK ( 1.20 sec) HeH-cdft-1.inp 1.200733561962 OK ( 1.17 sec) HeH-cdft-2.inp 1.599542796625 OK ( 1.41 sec) HeH-cdft-3.inp 1.415849431284 OK ( 1.19 sec) HeH-cdft-4.inp 1.707100731286 OK ( 1.27 sec) HeH-cdft-9.inp 0.000000000000 OK ( 1.43 sec) HeH-cdft-5.inp 0.1451730892955 OK ( 3.62 sec) HeH-cdft-6.inp 0.1451730892955 OK ( 3.60 sec) HeH-cdft-7.inp 0.1451730892955 OK ( 3.74 sec) HeH-cdft-8.inp 1.415849431284 OK ( 1.16 sec) HeH-cdft-10.inp 0.000000000000 OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-2 (146 of 183) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-mom-1 (163 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 9.98 sec) water-cdft-1.inp 7.980507208154 OK ( 1.62 sec) water-cdft-2.inp 7.980507208154 OK ( 1.63 sec) water-cdft-3.inp 7.980507208154 OK ( 1.60 sec) water-cdft-4.inp 7.980507208154 OK ( 1.57 sec) water-cdft-5.inp 7.980507208154 OK ( 1.61 sec) water-cdft-6.inp 7.980507208154 OK ( 1.61 sec) water-cdft-9.inp 9.993315307080 OK ( 35.80 sec) water-cdft-7.inp 7.895327942825 OK ( 1.58 sec) water-cdft-8.inp 7.980463707323 OK ( 1.55 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-1 (139 of 183) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/NEB/regtest-1 (164 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 1.01 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.57 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.52 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 1.01 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.70 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.61 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.98 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.58 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.52 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.65 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.64 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.65 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-9 (155 of 183) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-pao-3 (165 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.52 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.51 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.51 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.52 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.56 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.54 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.56 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.51 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.54 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.53 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.58 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.58 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-11 (157 of 183) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/optimize_input/regtest-1 (166 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.12 sec) driver.inp 0.1072347063760515E+03 OK ( 0.41 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 0.71 sec) driver-stride.inp 0.1072343388958499E+03 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/optimize_input/regtest-1 (166 of 183) done in 4.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 92.28 sec) acid_water_meta.inp -79.84585655592815 OK ( 25.99 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-meta (126 of 183) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-properties/resp (168 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-spin-spin-1 (167 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093948 OK ( 17.47 sec) dftd2_t1.inp -0.00291071418172 OK ( 1.25 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.10 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.10 sec) dftd2_t4.inp -0.02785607360072 OK ( 11.40 sec) dftd3_t1.inp -0.00147685198763 OK ( 1.39 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.25 sec) dftd3_t3.inp -0.00021588485204 OK ( 1.24 sec) dftd3src1.inp -0.02610167828267 OK ( 20.80 sec) dftd3src2.inp -0.01190472609911 OK ( 46.85 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-dft-vdw-corr-1 (129 of 183) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nmr-2 (169 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396093 OK ( 38.48 sec) si8_broy_kry.inp -31.06534449854045 OK ( 58.93 sec) si8_broy_kry_r.inp -31.06537126804577 OK ( 112.29 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 20.89 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 23.71 sec) si8_broy_lsd.inp -31.14863007675820 OK ( 74.11 sec) md-01.inp -0.116386167908E+01 OK ( 27.79 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-7 (82 of 183) done in 360.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest-3-1 (170 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681654 OK ( 2.15 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 2.14 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231909 OK ( 3.04 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231909 OK ( 3.01 sec) h2o_ot_refine_3.inp -17.08884672062652 OK ( 1.24 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 1.26 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 1.72 sec) o2_ot_refine_4.inp -31.58768162894825 OK ( 1.62 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.53 sec) h2o_ot_precond_2.inp -16.06790080245653 OK ( 0.44 sec) h2o_ot_precond_3.inp -16.02559849773785 OK ( 0.54 sec) h2o_ot_precond_4.inp -15.85782186381703 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ot-refine-3 (156 of 183) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-field (171 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 19.23 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 25.45 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 26.05 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 44.66 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 23.54 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-stress (122 of 183) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/FE/regtest-3 (172 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 15.64 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 10.01 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 11.36 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-epr-2 (150 of 183) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-optbas (173 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 6.57 sec) NO2-ROKS.inp -203.77833570926927 OK ( 21.03 sec) C-levelshift.inp -37.44694658478263 OK ( 7.20 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 30.29 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 6.16 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gapw-2 (141 of 183) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-linearscaling (174 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555838 OK ( 1.05 sec) H-0.inp -0.319258384771667 OK ( 0.09 sec) H2-0.inp -0.993280881213762 OK ( 0.22 sec) H2.inp -0.037305167769230 OK ( 0.25 sec) H2O-MNDO.inp -12.913048351744978 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SE/regtest-3-1 (170 of 183) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SWARM/regtest-glbopt-1 (175 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664193 OK ( 16.18 sec) c8_broy.inp -43.77621008751596 OK ( 17.82 sec) c8_broy_gop.inp -44.22132785405592 OK ( 32.11 sec) c8_broy_gapw.inp -41.31719460954856 OK ( 32.36 sec) c8_broy_gapw_gop.inp -41.82739236902505 OK ( 61.05 sec) Ne_nlcc_md.inp -70.15254024270199 OK ( 30.13 sec) c8_broy_elpa.inp -43.77621008751596 OK ( 17.61 sec) Ne_GAPW_nlcc_md.inp -70.17028025545551 OK ( 31.21 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-6-4 (101 of 183) done in 242.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/TAMC/regtest (176 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 16.48 sec) check_ex_14.inp 0.005020140884419 OK ( 0.10 sec) test_ex_14.inp 0.005020140884419 OK ( 0.10 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.12 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 ( 0.04 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-13 (159 of 183) done in 20.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-field efield.inp - OK ( 0.50 sec) dfield.inp - OK ( 0.24 sec) efield_md.inp 0.374760458659E-02 OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/Fist/regtest-field (171 of 183) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS (177 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/NEB/regtest-3 (178 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 4.07 sec) He_pao_initguess_exp.inp -2.888972913350900 OK ( 2.16 sec) He_pao_initguess_fock.inp -2.888972913350900 OK ( 2.12 sec) He_pao_initguess_rotinv.inp -2.888972913350900 OK ( 2.12 sec) He_pao_initguess_gth.inp -2.888972913350900 OK ( 2.11 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-pao-3 (165 of 183) done in 15.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.40 sec) LJ10_minhop_2.inp -0.28421848E-01 OK ( 0.26 sec) LJ10_mincrawl_1.inp -0.28421760E-01 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/SWARM/regtest-glbopt-1 (175 of 183) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-lsroks (179 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-lrigpw (180 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646947 OK ( 38.34 sec) si8_kerker.inp -31.15224294850920 OK ( 38.56 sec) si8_pulay.inp -31.16058546016091 OK ( 38.44 sec) si8_broy.inp -31.14863007616837 OK ( 39.65 sec) si8_pulay_md.inp -31.16148751725107 OK ( 140.98 sec) si8_pulay_skip.inp -31.16145405088855 OK ( 72.70 sec) si8_pulay_reduce.inp -31.16058546016079 OK ( 37.21 sec) si8_pulay_restore.inp -31.16058546016091 OK ( 38.35 sec) si8_pulay_inverse.inp -31.16058546016089 OK ( 38.64 sec) si8_pulay_inv_dbcsr.inp -31.16058546015960 OK ( 38.12 sec) si8_pulay_off.inp -33.01431207828568 OK ( 38.27 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982245 OK ( 38.22 sec) si8_pulay_mocubes.inp -31.16058546016091 OK ( 38.16 sec) si7c_kerker_test4.inp -32.89092890918079 OK ( 41.18 sec) si7c_kerker_test4_nopmix.inp -32.96309487108201 OK ( 43.05 sec) si7c_pulay_gapw.inp -32.83710556023739 OK ( 57.30 sec) si7c_broy_gapw.inp -32.76991775855261 OK ( 66.11 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205770 OK ( 80.44 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736449 OK ( 12.38 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871444 OK ( 81.20 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-5 (26 of 183) done in 1025.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/FE/regtest-2 (181 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775253 OK ( 3.98 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 4.09 sec) 2gly_EB-NEB.inp 49.32408422891447 OK ( 4.07 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 3.36 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/NEB/regtest-1 (164 of 183) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sto (182 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 5.65 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 2.71 sec) H2-rtp.inp -0.90223968349591 OK ( 3.44 sec) H2-emd.inp -0.902240019418E+00 OK ( 4.36 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 3.53 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 5.65 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-rtp-1 (158 of 183) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-dm-ls-scf-4 (183 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604437 OK ( 4.36 sec) 2gly_DIIS-NEB.inp -2.62726002520185 OK ( 2.96 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460281 OK ( 2.33 sec) 2gly_DIIS-SD-2.inp -1.06490775790873 OK ( 3.12 sec) 2gly_DIIS-DNEB.inp -1.91989337360981 OK ( 3.12 sec) 2gly_DIIS-SM.inp 1.75820641299369 OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/NEB/regtest-2 (161 of 183) done in 21.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 2.51 sec) si8_broy_stm.inp -30.92831595105477 OK ( 32.70 sec) si8_broy_wc.inp 1902.3466771286 OK ( 22.83 sec) si8_broy_wc_crazy.inp 149.4750128521 OK ( 23.26 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 23.39 sec) si8_broy_dav_t300.inp -30.97124289402952 OK ( 39.17 sec) si8_broy_dav_t300_r.inp -31.06536104799975 OK ( 56.73 sec) si8_broy_dav_t5000_r.inp -31.15851464057542 OK ( 38.51 sec) si8_broy_dav_t300_lsd.inp -30.97300207092931 OK ( 75.17 sec) si8_broy_std_md.inp -31.06548770704132 OK ( 93.18 sec) si8_broy_dav_md.inp -31.07283550679354 OK ( 93.72 sec) si8_broy_davsparse_md.inp -31.06607603272752 OK ( 87.08 sec) si8_broy_ch.inp -30.95911274380950 OK ( 78.58 sec) mao_1.inp -34.30168601782045 OK ( 50.00 sec) mao_2.inp -34.30168601782045 OK ( 49.76 sec) mao_3.inp -34.30168601782045 OK ( 50.87 sec) mao_4.inp -16.76483187199736 OK ( 49.95 sec) mao_5.inp -17.15424637319672 OK ( 14.13 sec) local_energy.inp -34.30165995964968 OK ( 18.53 sec) local_stress.inp -31.06560242710609 OK ( 125.09 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-8 (23 of 183) done in 1033.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 3.27 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 3.20 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/NEB/regtest-3 (178 of 183) done in 8.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 2.82 sec) ch4-gapw-issc-2.inp 0.1124123675275534E+01 OK ( 2.86 sec) no-gapw-issc-1.inp 0.2411285287460027E+03 OK ( 4.32 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 1.86 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 2.79 sec) he-polar-1.inp 0.136258E+02 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-spin-spin-1 (167 of 183) done in 18.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 1.94 sec) CH3OH_periodic.inp 2.456029 OK ( 1.84 sec) graphite.inp -1.073313 OK ( 5.62 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 1.85 sec) graphite_REPEAT.inp 0.006058 OK ( 5.71 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-properties/resp (168 of 183) done in 19.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 2.63 sec) w3-filter.inp -51.14051793380912 OK ( 4.98 sec) w3-filter-2.inp -78.30555080270766 OK ( 1.80 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-linearscaling (174 of 183) done in 11.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096342 OK ( 7.04 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-lrigpw (180 of 183) done in 9.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 13.07 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 12.65 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 11.81 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/FE/regtest-1 (154 of 183) done in 39.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 7.76 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/FE/regtest-2 (181 of 183) done in 9.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 8.84 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 5.61 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/FE/regtest-3 (172 of 183) done in 16.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-lsroks O2.inp -31.43642997434280 OK ( 10.61 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-lsroks (179 of 183) done in 12.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 7.44 sec) HeH-cdft-state-1.inp 0.048406444528 OK ( 10.44 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 10.64 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574808 OK ( 1.94 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-cdft-3-1 (162 of 183) done in 33.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 18.87 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 9.28 sec) no-gapw-nics.inp 0.165145E+05 OK ( 4.67 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nmr-3 (160 of 183) done in 34.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416963 OK ( 4.69 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 4.29 sec) h2o_pbe_mom_s2.inp -16.85959056542186 OK ( 4.65 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 4.28 sec) h2o_pbe_t1.inp -16.96729857609427 OK ( 5.22 sec) h2o_pbe_mom_t2.inp -16.87080862223540 OK ( 3.57 sec) h2o_pbe_mom_t3.inp -16.82720533369756 OK ( 3.11 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-mom-1 (163 of 183) done in 33.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 17.30 sec) he2_bug_disp.inp 0.144732E+03 OK ( 4.20 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-nmr-2 (169 of 183) done in 23.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641169 OK ( 66.43 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-almo-eda (147 of 183) done in 68.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845321 OK ( 8.78 sec) opt-1.inp -.46916008E+03 OK ( 9.04 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-optbas (173 of 183) done in 19.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/TAMC/regtest dimer.inp -31.336010774163345 OK ( 19.29 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/TAMC/regtest (176 of 183) done in 21.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148545337 OK ( 44.62 sec) si8_lsd_broy_wc_list.inp 992.1692767596 OK ( 44.45 sec) si8_lsd_broy_wc_list_rst.inp 991.9475504064 OK ( 44.90 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 45.02 sec) c8_kerker.inp -44.11857062837851 OK ( 9.21 sec) c8_pmix.inp -43.56688833744322 OK ( 9.17 sec) c8_pmix_gapw.inp -41.11266625407767 OK ( 12.58 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gpw-6-3 (113 of 183) done in 213.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sto H2O_t1.inp -75.65968909943008 OK ( 17.63 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-sto (182 of 183) done in 19.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gapw-3 CO.inp -113.27555193628808 OK ( 29.23 sec) CO_xastpxhh.inp -103.60211898340521 OK ( 86.76 sec) CO_xastpval.inp -113.27555193676049 OK ( 4.12 sec) CO_xastpxhh_loclist.inp -89.94440291967658 OK ( 15.93 sec) CO_xes_core1homo0.inp -112.77416154443648 OK ( 37.06 sec) CO_xes_core0.5.inp -103.51266887220228 OK ( 64.42 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gapw-3 (106 of 183) done in 240.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS C.inp -5.33863059845551 OK ( 22.93 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS (177 of 183) done in 25.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429138985 OK ( 88.24 sec) input_shell.inp -178.836492432692751 OK ( 78.86 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QMMM/QS/regtest-shell-pol (121 of 183) done in 169.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 12.42 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 15.47 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 34.57 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-all-electron (152 of 183) done in 64.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902106 OK ( 3.23 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902106 OK ( 3.22 sec) H2O-dft-ls-PROOT3.inp -17.031737715849733 OK ( 2.75 sec) H2O-dft-ls-PROOT4.inp -17.031737702667687 OK ( 3.01 sec) H2O-dft-ls-PROOT5.inp -17.031737600341962 OK ( 2.44 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145986 OK ( 2.39 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145989 OK ( 2.40 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145989 OK ( 2.38 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145908 OK ( 2.38 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152420 OK ( 2.38 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-dm-ls-scf-4 (183 of 183) done in 30.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 4.82 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 4.97 sec) vib-mixed.inp 2160.694012 OK ( 15.35 sec) dip-mixed.inp -17.248506334900569 OK ( 3.64 sec) vib-int-mixed.inp 2284.491113 OK ( 51.86 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-ot-1-vib (151 of 183) done in 83.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599882680964 OK ( 41.96 sec) 2H2O_dpa_2.inp -34.38595022267043 OK ( 42.02 sec) 2H2O_dpa_3.inp -34.38555825466582 OK ( 45.84 sec) 2H2O_dpa_4.inp -34.32111660857651 OK ( 37.45 sec) 2H2O_dpa_5.inp -34.38555820148033 OK ( 72.28 sec) 2H2O_dpa_6.inp -34.32111638151188 OK ( 49.78 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-lrigpw-2 (99 of 183) done in 292.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gapw-1 CO.inp -110.24233125204897 OK ( 2.43 sec) CO_xastphh.inp -100.25171072119539 OK ( 5.19 sec) CO_xastphh_r.inp -90.51322995242322 OK ( 10.75 sec) CO_xastpfh.inp -79.09997117400182 OK ( 15.08 sec) CH3SH_xastpfh_overlap.inp -430.51912534155167 OK ( 124.71 sec) CH3SH_xastpfh_list.inp -430.51907934798271 OK ( 36.68 sec) c8_pmix_gapw_all.inp -302.63376739633395 OK ( 81.39 sec) c8_pmix_gapw_all_xashh.inp -297.77088288756590 OK ( 60.89 sec) c8_broy_gapw_all.inp -303.76231051467477 OK ( 16.32 sec) c8_broy_gapw_all_xashh.inp -296.95066303779794 OK ( 158.14 sec) CO_xastpfh_gsot.inp -79.09997113686499 OK ( 15.76 sec) CO_xastpflex.inp -104.77564814885802 OK ( 47.27 sec) CO_xastpflex_c0.3l0.7.inp -96.35041330748837 OK ( 5.58 sec) CO_xastpflex_c0.3.inp -96.24333752602699 OK ( 5.55 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-gapw-1 (64 of 183) done in 591.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641262505 OK ( 95.46 sec) Si_bulk8-2.inp -31.297821641262505 OK ( 96.88 sec) Si_bulk8-3.inp -31.297821641264541 OK ( 93.50 sec) Si_bulk8-4.inp -31.297821641255005 OK ( 92.44 sec) Si_bulk8-5.inp -31.297821640665131 OK ( 67.76 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-dft-filtermat (80 of 183) done in 448.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-kp-1 c_1.inp -45.10384660417796 OK ( 76.08 sec) c_2.inp -45.68042106170807 OK ( 95.92 sec) c_3.inp -45.66762356228018 OK ( 80.59 sec) c_4.inp -45.66762356228018 OK ( 79.20 sec) c_5.inp -46.02680478900363 OK ( 44.86 sec) c_6.inp -45.65758013574606 OK ( 45.29 sec) c_gapw.inp -302.06260708401442 OK ( 87.23 sec) c_gapwxc.inp -45.66746891705034 OK ( 83.52 sec) cn_1.inp -49.27303752712755 OK ( 128.86 sec) c_dos.inp -45.65699752126762 KILLED <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-kp-1 (30 of 183) done in 1126.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992174 OK ( 24.50 sec) almo-no-deloc.inp -137.557304848837759 OK ( 22.85 sec) s-almo-no-deloc.inp -376.101195076450892 OK ( 29.80 sec) s-almo-no-deloc-odd-ne.inp -115.255611348790509 OK ( 30.23 sec) FH-chain.inp -98.108319996671938 OK ( 24.74 sec) ion-pair.inp -115.006279649269018 OK ( 248.22 sec) LiF.inp -127.539319485645066 OK ( 146.52 sec) zero-electron-frag.inp -98.728605260047189 OK ( 43.43 sec) matrix-iterate.inp -127.379124535900786 OK ( 149.73 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-almo-2 (55 of 183) done in 724.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 152.03 sec) Ar_2.inp -1055.79170847234764 OK ( 18.89 sec) Ar_3.inp -1055.30526447111015 OK ( 19.49 sec) Al_1_4.inp -8.27931596226322 OK ( 171.03 sec) H_sym.inp - OK ( 3.22 sec) cc1.inp -45.64761389790364 OK ( 203.35 sec) cc2.inp -46.03625569798423 OK ( 203.53 sec) C_bs.inp -11.26359819449280 OK ( 9.29 sec) C_band1.inp -45.08915810859661 OK ( 77.50 sec) C_band2.inp -45.08915810859661 OK ( 75.74 sec) C_band3.inp -45.08903830930075 OK ( 113.34 sec) ccn1.inp 12.8456 OK ( 48.17 sec) ccn2.inp 12.8456 OK ( 58.12 sec) ccn3.inp 3.7586 OK ( 26.96 sec) ccn4.inp 3.7586 OK ( 32.08 sec) cc2_lri.inp -55.63725190915456 OK ( 63.74 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/tests/QS/regtest-kp-2 (17 of 183) done in 1282.00 sec -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/QS/regtest-ec/HF_ec_field.inp.out TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 2 - Shell sets: 4 - Shells: 8 - Primitive Cartesian functions: 10 - Cartesian basis functions: 19 - Spherical basis functions: 18 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-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 Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 18 Number of independent orbital functions: 18 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.6 1.03922675 -24.6508251953 -2.47E+01 2 P_Mix/Diag. 0.40E+00 0.9 0.70263115 -24.6981321920 -4.73E-02 3 P_Mix/Diag. 0.40E+00 0.9 0.43250822 -24.7256191765 -2.75E-02 4 P_Mix/Diag. 0.40E+00 0.9 0.26694776 -24.7416752826 -1.61E-02 5 P_Mix/Diag. 0.40E+00 0.9 0.16330475 -24.7511809355 -9.51E-03 6 P_Mix/Diag. 0.40E+00 0.9 0.09960445 -24.7568464513 -5.67E-03 7 DIIS/Diag. 0.15E-02 0.9 0.06155978 -24.7602342557 -3.39E-03 8 DIIS/Diag. 0.75E-04 0.9 0.00006133 -24.7653029009 -5.07E-03 9 DIIS/Diag. 0.14E-04 0.9 0.00002624 -24.7653029023 -1.34E-09 10 DIIS/Diag. 0.24E-04 0.9 0.00002249 -24.7653029022 9.49E-11 11 DIIS/Diag. 0.58E-06 0.9 0.00000177 -24.7653029023 -1.58E-10 12 DIIS/Diag. 0.23E-06 0.9 0.00000017 -24.7653029023 -3.38E-13 13 DIIS/Diag. 0.71E-07 0.9 0.00000002 -24.7653029023 0.00E+00 *** SCF run converged in 13 steps *** Electronic density on regular grids: -7.9999999938 0.0000000062 Core density on regular grids: 8.0000000000 -0.0000000000 Total charge density on r-space grids: 0.0000000062 Total charge density g-space grids: 0.0000000062 Overlap energy of the core charge distribution: 0.00000000007445 Self energy of the core charge distribution: -64.66487018794484 Core Hamiltonian energy: 18.31847955901875 Hartree energy: 26.42503013094184 Exchange-correlation energy: -4.84479918617730 Total energy: -24.76530290233335 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f1d3369df1f in ??? #1 0x2dccad0 in ??? #2 0x2dccd66 in ??? #3 0x2dbb7f2 in ??? #4 0x2d424ac in ??? #5 0x15fadca in ??? #6 0x15fd319 in ??? #7 0x12d475d in ??? #8 0x12d745f in ??? #9 0x12d7fd5 in ??? #10 0x103d7ca in ??? #11 0x103ed74 in ??? #12 0xf5a712 in ??? #13 0x40a422 in ??? #14 0x405790 in ??? #15 0x40555b in ??? #16 0x405656 in ??? #17 0x7f1d33680b96 in ??? #18 0x403899 in ??? #19 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe0-s.inp.out 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 ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 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: 15 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 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ This CP2K executable has not been linked against the required * * | library libint. * * O/| * * /| | * * / \ libint_wrapper.F:1219 * ******************************************************************************* ===== Routine Calling Stack ===== 2 hfx_create 1 CP2K Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f5ed9c1bf1f in ??? #1 0x7f5ed9c1be97 in ??? #2 0x7f5ed9c1d800 in ??? #3 0x2be1180 in ??? #4 0x2bdf7c2 in ??? #5 0x2a94f18 in ??? #6 0x2be22a4 in ??? #7 0x2be1bf6 in ??? #8 0x1658267 in ??? #9 0xbd55e2 in ??? #10 0xddf660 in ??? #11 0xbb95ed in ??? #12 0x40a0f1 in ??? #13 0x405790 in ??? #14 0x40555b in ??? #15 0x405656 in ??? #16 0x7f5ed9bfeb96 in ??? #17 0x403899 in ??? #18 0xffffffffffffffff in ??? EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe0-t.inp.out 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 ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 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: 15 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 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ This CP2K executable has not been linked against the required * * | library libint. * * O/| * * /| | * * / \ libint_wrapper.F:1219 * ******************************************************************************* ===== Routine Calling Stack ===== 2 hfx_create 1 CP2K Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f2557662f1f in ??? #1 0x7f2557662e97 in ??? #2 0x7f2557664800 in ??? #3 0x2be1180 in ??? #4 0x2bdf7c2 in ??? #5 0x2a94f18 in ??? #6 0x2be22a4 in ??? #7 0x2be1bf6 in ??? #8 0x1658267 in ??? #9 0xbd55e2 in ??? #10 0xddf660 in ??? #11 0xbb95ed in ??? #12 0x40a0f1 in ??? #13 0x405790 in ??? #14 0x40555b in ??? #15 0x405656 in ??? #16 0x7f2557645b96 in ??? #17 0x403899 in ??? #18 0xffffffffffffffff in ??? EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/QS/regtest-kp-1/c_dos.inp.out ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 8 - Shell sets: 16 - Shells: 40 - Primitive Cartesian functions: 40 - Cartesian basis functions: 112 - Spherical basis functions: 104 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: 25 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 Number of electrons: 32 Number of occupied orbitals: 16 Number of molecular orbitals: 16 Number of orbital functions: 104 Number of independent orbital functions: 104 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.50E+00 9.5 3.74290100 -46.8654694691 -4.69E+01 2 P_Mix/Diag. 0.50E+00 16.6 2.30779379 -46.2782759634 5.87E-01 3 P_Mix/Diag. 0.50E+00 16.7 1.46758384 -45.9698205068 3.08E-01 4 P_Mix/Diag. 0.50E+00 16.7 0.85972430 -45.8137023631 1.56E-01 5 P_Mix/Diag. 0.50E+00 17.0 0.47504689 -45.7353920014 7.83E-02 6 P_Mix/Diag. 0.50E+00 16.0 0.25316729 -45.6962012602 3.92E-02 7 P_Mix/Diag. 0.50E+00 16.4 0.13189957 -45.6766004573 1.96E-02 8 P_Mix/Diag. 0.50E+00 16.7 0.06772220 -45.6667991539 9.80E-03 9 P_Mix/Diag. 0.50E+00 16.8 0.03443537 -45.6618983399 4.90E-03 10 P_Mix/Diag. 0.50E+00 16.8 0.01739469 -45.6594479014 2.45E-03 11 P_Mix/Diag. 0.50E+00 16.8 0.00874683 -45.6582226757 1.23E-03 12 P_Mix/Diag. 0.50E+00 16.8 0.00438430 -45.6576100615 6.13E-04 13 P_Mix/Diag. 0.50E+00 16.8 0.00219266 -45.6573037541 3.06E-04 14 P_Mix/Diag. 0.50E+00 16.8 0.00109482 -45.6571506003 1.53E-04 15 P_Mix/Diag. 0.50E+00 16.7 0.00054602 -45.6570740234 7.66E-05 16 P_Mix/Diag. 0.50E+00 16.8 0.00027209 -45.6570357349 3.83E-05 17 P_Mix/Diag. 0.50E+00 16.8 0.00013550 -45.6570165907 1.91E-05 18 P_Mix/Diag. 0.50E+00 16.7 0.00006745 -45.6570070186 9.57E-06 19 P_Mix/Diag. 0.50E+00 15.8 0.00003356 -45.6570022325 4.79E-06 20 P_Mix/Diag. 0.50E+00 12.2 0.00001670 -45.6569998395 2.39E-06 21 P_Mix/Diag. 0.50E+00 12.2 0.00000830 -45.6569986430 1.20E-06 22 P_Mix/Diag. 0.50E+00 12.2 0.00000413 -45.6569980447 5.98E-07 23 P_Mix/Diag. 0.50E+00 12.2 0.00000205 -45.6569977456 2.99E-07 24 P_Mix/Diag. 0.50E+00 12.2 0.00000102 -45.6569975960 1.50E-07 25 P_Mix/Diag. 0.50E+00 12.3 0.00000051 -45.6569975213 7.48E-08 *** SCF run converged in 25 steps *** Electronic density on regular grids: -32.0000000000 -0.0000000000 Core density on regular grids: 32.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000001 Total charge density g-space grids: -0.0000000001 Overlap energy of the core charge distribution: 0.00000028874778 Self energy of the core charge distribution: -103.51198797884877 Core Hamiltonian energy: 33.31788193253036 Hartree energy: 38.66794316346824 Exchange-correlation energy: -14.13083492716522 Total energy: -45.65699752126762 EXIT CODE: 137 MEANING: KILLED xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-01-17_10-30-18 regtesting location last dir: /workspace/cp2k/regtesting/minimal/sdbg/LAST-minimal-sdbg --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=358.8, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=140.8612, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=95.8984, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=60.951, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=32.322, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=13.014, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 4 Number of WRONG tests 0 Number of CORRECT tests 2815 Number of NEW tests 0 Total number of tests 2819 GREPME 4 0 2815 0 2819 X Summary: correct: 2815 / 2819; failed: 4; 24min Status: FAILED -------------------------------------------------------------------------- Regtest took 1460.00 seconds. -------------------------------------------------------------------------- Fri Jan 17 10:54:37 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-01-17 10:54:37+00:00