StartDate: 2021-05-14 11:07:46+00:00 CpuId: 32x Intel Xeon W 2000 / Scalable Bronze 3000 / Silver 4000 / Gold 5000 / 6000 / Platinum 8000 (Skylake), 14nm CommitSHA: d1bae2796f8b0f5158495e0858570007f519b8eb CommitTime: 2021-05-14 00:06:29 +0200 CommitAuthor: Frederick Stein CommitSubject: Adjust arch files to removed SRLDA functional 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-f73:gittree-204a562-buildargs-68b329d Sending build context to Docker daemon 74.24kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> e8188bda95cc Step 3/9 : WORKDIR /workspace ---> Running in 429b865eb5eb Removing intermediate container 429b865eb5eb ---> 7efaba811e76 Step 4/9 : COPY ./scripts/install_basics.sh . ---> b43cc6e5fd4b Step 5/9 : RUN ./install_basics.sh ---> Running in 1bc16d72c768 Installing Ubuntu packages... 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 ... 14718 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-14_amd64.deb ... Unpacking libpopt0:amd64 (1.16-14) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.3-8_amd64.deb ... Unpacking rsync (3.1.3-8) ... Setting up libpopt0:amd64 (1.16-14) ... Setting up rsync (3.1.3-8) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Processing triggers for libc-bin (2.31-0ubuntu9.2) ... done. Cloning cp2k repository... done. Removing intermediate container 1bc16d72c768 ---> 8fa8a2604338 Step 6/9 : COPY ./scripts/install_regtest.sh . ---> 6edb9c4d0e8a Step 7/9 : RUN ./install_regtest.sh minimal sdbg ---> Running in c7bd2c8736d8 './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_valgrind.psmp' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.psmp' './local_valgrind.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.ssmp' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Removing intermediate container c7bd2c8736d8 ---> 81e303568719 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> f202c78bc80c Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "minimal", "sdbg"] ---> Running in 40d30cca5d3f Removing intermediate container 40d30cca5d3f ---> 487b66b391f2 Successfully built 487b66b391f2 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-minimal-arch-f73:gittree-3b5c76b-buildargs-aa8b369 Pushing image cp2k-minimal... done. #################### Running Image cp2k-minimal #################### ========== Fetching Git Commit ========== CommitSHA: d1bae2796f8b0f5158495e0858570007f519b8eb CommitTime: 2021-05-14 00:06:29 +0200 CommitAuthor: Frederick Stein CommitSubject: Adjust arch files to removed SRLDA functional ========== Running Test ========== Compiling cp2k... done. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/minimal/sdbg; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch minimal -version sdbg -cp2kdir ../../../ *************************** testing started ****************************** started on Fri May 14 11:18:31 UTC 2021 configuration: minimal-sdbg regtesting location summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31 regtesting location last dir: /workspace/cp2k/regtesting/minimal/sdbg/LAST-minimal-sdbg ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 1 OMP_NUM_THREADS = 1 cp2k_run_prefix = cp2k_run_postfix = cp2k_prefix = /workspace/cp2k/regtesting/minimal/sdbg/../../..//exe/minimal/cp2k.sdbg cp2k_postfix = cp2k_version = sdbg dir_triplet = minimal job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: d1bae2796f8b0f5158495e0858570007f519b8eb Commmit SHA of submodule in exts/dbcsr: 46cd0928465ee6bf21d82e5aac0a1970dcb54501 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2021-05-14 00:06:29 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Adjust arch files to removed SRLDA functional --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115556 115556 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 -g CXX = g++ -g AR = ar -r FC = gfortran -g LD = gfortran CFLAGS = -fopenmp FCFLAGS = -fopenmp -ffree-form LDFLAGS = -fopenmp LIBS = -llapack -lblas -------------------------- Build-Tools ----------------------------------- =========== FC (sdbg) =========== gfortran -g --version GNU Fortran (GCC) 10.2.0 Copyright (C) 2020 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 -g --version gcc (GCC) 10.2.0 Copyright (C) 2020 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) 2.34 Copyright (C) 2020 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 4.2.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2016 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (sdbg) ========= /usr/bin/env python3 --version Python 3.8.5 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0 (2020-12-09) ---------------------------- 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-2021-05-14_11-18-31/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 (0x00007ffc85d82000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgfortran.so.5 (0x00007fbb7daa2000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fbb7d94f000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgomp.so.1 (0x00007fbb7d90e000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgcc_s.so.1 (0x00007fbb7d8f4000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libquadmath.so.0 (0x00007fbb7d8ab000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fbb7d888000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fbb7d694000) /lib64/ld-linux-x86-64.so.2 (0x00007fbb7dd5f000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fbb7d68e000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp Skipping QS/regtest-admm-gapw : missing required feature : libint Skipping QS/regtest-rs-dhft : missing required feature : libint Skipping QS/regtest-rs-dhft : missing required feature : libxc 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-gw2x : missing required feature : libint Skipping QS/regtest-gw2x : missing required feature : libxc Skipping QS/regtest-negf-fft : missing required feature : fftw3 Skipping QS/regtest-ri-rpa-axk : missing required feature : libint Skipping QS/regtest-ri-rpa-rse : missing required feature : libint Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping QS/regtest-embed : missing required feature : libint Skipping QS/regtest-debug-2 : missing required feature : libint Skipping QS/regtest-debug-3 : missing required feature : libint Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QS/regtest-mp2-grad : missing required feature : libint Skipping QS/regtest-tddfpt-2 : missing required feature : libint Skipping QS/regtest-mp2-stress : missing required feature : libint Skipping QS/regtest-ri-rpa : missing required feature : libint Skipping QS/regtest-kg : missing required feature : libxc Skipping QS/regtest-ec : missing required feature : libint Skipping QS/regtest-hfx : missing required feature : libint Skipping QS/regtest-hfx-2 : missing required feature : libint Skipping QS/regtest-mom-2 : missing required feature : libint Skipping QS/regtest-gw : missing required feature : libint Skipping QS/regtest-admm-qps : missing required feature : libint Skipping QS/regtest-kp-1 : missing required feature : libint Skipping QS/regtest-gpw-1 : missing required feature : libint Skipping QS/regtest-dft-vdw-corr-3 : missing required feature : libxc Skipping QS/regtest-hfx-block : missing required feature : libint Skipping QS/regtest-hfx-wfn-fitting : missing required feature : libint Skipping QS/regtest-hfx-wfn-fitting : missing required feature : libxc Skipping QS/regtest-tddfpt-stda : missing required feature : libint Skipping QS/regtest-libxc : missing required feature : libxc Skipping QS/regtest-libxc : missing required feature : libint Skipping QS/regtest-ps-implicit-1-3 : missing required feature : fftw3 Skipping QS/regtest-admm-4 : missing required feature : libint Skipping QS/regtest-gw-ic-model : missing required feature : libint Skipping QS/regtest-ri-mp2 : missing required feature : libint Skipping QS/regtest-gapw-4 : missing required feature : libint Skipping QS/regtest-hfx-periodic : missing required feature : libint Skipping QS/regtest-hybrid-4 : missing required feature : libint Skipping QS/regtest-hybrid-4 : missing required feature : libxc Skipping QMMM/QS/regtest-cdft : missing required feature : parallel Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-ps-implicit-1-1 : missing required feature : fftw3 Skipping QS/regtest-mp2-3 : missing required feature : libint Skipping QS/regtest-ps-implicit-1-2 : missing required feature : fftw3 Skipping QS/regtest-dft-vdw-corr-2 : missing required feature : libxc Skipping QS/regtest-dft-vdw-corr-2 : missing required feature : libint 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 LIBTEST/libvori : missing required feature : libvori Skipping LIBTEST/libbqb : missing required feature : libbqb Skipping QS/regtest-hfx-stress : missing required feature : libint Skipping QS/regtest-admm-1 : missing required feature : libint Skipping QS/regtest-ri-laplace-mp2 : missing required feature : libint Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-rma-3D : missing required feature : libint Skipping QS/regtest-rma-3D : missing required feature : mpi3 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping QS/regtest-rpa-cubic-scaling : missing required feature : libint Skipping QS/regtest-hybrid-2 : missing required feature : libint Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping QS/regtest-mp2-2 : missing required feature : libint Skipping QS/regtest-gpw-9 : missing required feature : libxc Skipping QMMM/QS/regtest-gapw : missing required feature : libint Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping QS/regtest-mp2-1 : missing required feature : libint Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping QS/regtest-hybrid-1 : missing required feature : libint Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping QS/regtest-as : missing required feature : libint Skipping QS/regtest-elpa : missing required feature : elpa Skipping QS/regtest-fftw : missing required feature : fftw3 Skipping Fist/regtest-quip : missing required feature : quip Skipping ATOM/regtest-libxc : missing required feature : libxc Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Skipping QS/regtest-ri-laplace-mp2-cubic : missing required feature : libint Skipping QS/regtest-hfx-ri : missing required feature : libint Skipping QS/regtest-as-1 : missing required feature : libint Skipping QS/regtest-spgr : missing required feature : spglib Skipping Fist/regtest-spgr : missing required feature : spglib Starting unit test in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/test/UNIT/parallel_rng_types_unittest (1 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/UNIT/parallel_rng_types_unittest (1 of 190) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/test/UNIT/memory_utilities_unittest (2 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/UNIT/memory_utilities_unittest (2 of 190) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/test/UNIT/libcp2k_unittest (3 of 190) Starting unit test in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/test/UNIT/grid_unittest (4 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-grid (5 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-corr_dipm (6 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-negf (7 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-hirshfeld (8 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/UNIT/grid_unittest grid_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/UNIT/grid_unittest (4 of 190) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-pod (9 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-debug-1 (10 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-diag (11 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/UNIT/libcp2k_unittest (3 of 190) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/xTB/regtest-1 (12 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/xTB/regtest-2 (13 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/xTB/regtest-3 (14 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/xTB/regtest-4 (15 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/xTB/regtest-5 (16 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/xTB/regtest-debug (17 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-almo-strong (18 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-5 (19 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Pimd/regtest-1 (20 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Pimd/regtest-2 (21 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-kp-2 (22 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-pao-2 (23 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-tddfpt-3 (24 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-p-efield (25 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-4 (26 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-8 (27 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-2-3 (28 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sccs-3 (29 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-5 (30 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-7-1 (31 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-rel (32 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sccs-1 (33 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-kp-3 (34 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-slab (35 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/ATOM/regtest-pseudo (36 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615065 OK ( 8.55 sec) He+-noconstraint.inp -2.05007934458372 OK ( 1.33 sec) H-noconstraint.inp -0.45734465780296 OK ( 1.44 sec) HeH-cdft-1.inp 1.135281643193 OK ( 1.43 sec) HeH-cdft-2.inp 1.681172869381 OK ( 1.38 sec) HeH-cdft-3.inp 1.197176182585 OK ( 1.58 sec) HeH-cdft-4.inp 1.567706385507 OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-hirshfeld (8 of 190) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/DFTB/regtest-scc (37 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501148 OK ( 4.37 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 1.14 sec) H2O-32-xtb-ls-3.inp -92.315985244652225 OK ( 1.29 sec) H2O-32-xtb-ls-4.inp -92.315984055047494 OK ( 1.98 sec) H2O-32-xtb-ls-5.inp -92.315984900840121 OK ( 1.89 sec) H2O-32-xtb-ls-6.inp -92.315984055047494 OK ( 1.99 sec) H2O-32-xtb-ls-7.inp -92.315984880279288 OK ( 1.95 sec) H2O-32-xtb-ls-8.inp -92.315984903564342 OK ( 1.98 sec) H2O-xtb-tc2-1.inp -92.315984177510884 OK ( 1.91 sec) H2O-xtb-tc2-2.inp -92.315984177511297 OK ( 1.93 sec) H2O-32-xtb-trs4.inp -46.150675498649129 OK ( 0.99 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649129 OK ( 1.01 sec) h2o_vib.inp 1465.675518 OK ( 4.77 sec) tmol.inp -41.908538858132481 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/xTB/regtest-4 (15 of 190) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/DFTB/regtest-scc-2 (38 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102490 OK ( 4.12 sec) He2H-cdft-state-1a.inp 1.594524947122 OK ( 10.06 sec) He2H-cdft-state-1b.inp 0.515235783262 OK ( 20.00 sec) He2H-cdft-state-2a.inp 1.994632273679 OK ( 18.72 sec) He2H-cdft-state-2b.inp 1.852668458834 OK ( 8.60 sec) He2H-mixed-cdft-1.inp -6.84813719601803 OK ( 6.11 sec) He2H-mixed-cdft-2.inp -7.90368524173327 OK ( 6.17 sec) He2H-mixed-cdft-3.inp -5.78009324693600 OK ( 4.71 sec) He2H-mixed-cdft-4.inp -6.73674733967000 OK ( 28.84 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-5 (19 of 190) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/DFTB/regtest-debug (39 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.32 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.33 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 1.04 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/DFTB/regtest-debug (39 of 190) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-3 (40 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.16 sec) h2o_rtp.inp -5.76549019124211 OK ( 29.06 sec) h2o_emd.inp -5.76683221354591 OK ( 11.90 sec) si8_wan.inp -14.36403406802529 OK ( 7.82 sec) si_kp.inp -14.75266668155250 OK ( 11.46 sec) tmol.inp -41.90853885813245 OK ( 1.41 sec) ch2o.inp -7.84456570305607 OK ( 0.23 sec) ch2o_print.inp -7.84456570305607 OK ( 0.47 sec) ch2o_cube.inp -7.84456570305607 OK ( 8.75 sec) ch2o_dens.inp -7.84456570305607 OK ( 7.12 sec) ch2o_loc.inp -13.55045387785787 OK ( 2.90 sec) ch2o_mos.inp -7.84456570305607 OK ( 2.40 sec) si_print.inp -14.75266668154364 OK ( 9.16 sec) si_band.inp -14.75266668154364 OK ( 7.31 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.29 sec) graphite-stm.inp -7.91352193418851 OK ( 36.28 sec) si_dos.inp -14.75266668154364 OK ( 7.28 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/xTB/regtest-3 (14 of 190) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ot (41 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.87 sec) H2O-field-gopt-lsd.inp -5.76960970095176 OK ( 12.57 sec) H2O-field.inp - OK ( 14.48 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 3.25 sec) HF-field.inp -5.62817044142137 OK ( 6.42 sec) HF-field-gopt.inp -5.66007154664714 OK ( 1.13 sec) HF-field-debug.inp - OK ( 45.14 sec) HF-dfilter-debug.inp - OK ( 23.37 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 10.23 sec) HF-dfield.inp -5.66099020966660 OK ( 3.49 sec) HF-dfield-debug.inp - OK ( 27.23 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.19 sec) HF-loc-field-gopt.inp -5.66976248325752 OK ( 1.43 sec) HF-loc-field-debug.inp - OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/xTB/regtest-2 (13 of 190) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ps-implicit-2-1 (42 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254476750 OK ( 0.99 sec) simple_non-ortho_grid_validate.inp -18.04976254476750 OK ( 2.12 sec) simple_non-ortho_grid_ref.inp -18.04976254476750 OK ( 1.51 sec) simple_non-ortho_grid_dgemm.inp -18.05635370646543 OK ( 1.54 sec) simple_ortho_grid_auto.inp -21.04944231395059 OK ( 3.62 sec) simple_ortho_grid_validate.inp -21.04944231395059 OK ( 4.25 sec) simple_ortho_grid_ref.inp -21.04944231395059 OK ( 3.71 sec) simple_ortho_grid_dgemm.inp -21.04944231897073 OK ( 3.84 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472391001 OK ( 41.58 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857472591239 OK ( 36.09 sec) H2O-1_ortho_grid_auto.inp -17.17857476450144 OK ( 30.31 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476455105 OK ( 31.63 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-grid (5 of 190) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-rtp-3 (43 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 40.94 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 135.08 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-corr_dipm (6 of 190) done in 178.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-opt (44 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.33 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.37 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 6.87 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 28.49 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.52 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 6.34 sec) ch3br_nonbond_2.inp -11.78062819229339 OK ( 1.42 sec) ch3br_nonbond.inp -11.78062802267188 OK ( 0.23 sec) ch3br_atprop_nonbond.inp -11.78101985876921 OK ( 134.88 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/xTB/regtest-debug (17 of 190) done in 184.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ls-rtp (45 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048714 OK ( 88.56 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110422 OK ( 106.96 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sccs-3 (29 of 190) done in 198.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/SE/regtest-force-mixing (46 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408232 OK ( 94.74 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606650 OK ( 107.49 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sccs-1 (33 of 190) done in 204.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-xc (47 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 0.88 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.39 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.15 sec) ch2o_smear.inp -7.19650182424156 OK ( 1.86 sec) tmol.inp -41.90853885813245 OK ( 1.06 sec) h2.inp -1.03458111733093 OK ( 0.45 sec) h2_kab.inp -0.99816595710836 OK ( 0.46 sec) h2o-md.inp -185.14802701162753 OK ( 39.82 sec) h2o_str.inp -5.76547341028039 OK ( 19.06 sec) h2o-atprop.inp -185.16704903779583 OK ( 43.59 sec) h2o-atprop0.inp -187.45499307089054 OK ( 5.62 sec) si_geo.inp -14.55678348978412 OK ( 6.54 sec) si_kp.inp -14.75431646565681 OK ( 87.40 sec) h2o_dimer.inp -11.54506384130838 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/xTB/regtest-1 (12 of 190) done in 218.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-tddfpt (48 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.36 sec) ch2o-2.inp -5.75087368892706 OK ( 0.19 sec) ch2o-3.inp -5.75463060809440 OK ( 0.86 sec) H+.inp 0.23499952945092 OK ( 3.24 sec) ch2o-4.inp -5.75087369849489 OK ( 0.44 sec) ch2o-5.inp -5.75463063389096 OK ( 1.57 sec) ch2o.inp -5.75087391751537 OK ( 0.13 sec) ch2o-r.inp -5.75087391754637 OK ( 0.11 sec) ch2o-p.inp -5.75087391754637 OK ( 0.13 sec) co.inp -5.04980895105760 OK ( 0.08 sec) h2o-1.inp -130.55701160134768 OK ( 6.53 sec) h2o-2.inp -130.54671457542997 OK ( 4.90 sec) h2o-3.inp -130.53135445145830 OK ( 6.09 sec) h2o-4.inp -130.55701202522681 OK ( 6.35 sec) h2o.inp -130.41378131485675 OK ( 2.65 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 3.95 sec) ch2o-ot1.inp -5.75817760657269 OK ( 0.25 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.18 sec) ch2o-ot3.inp -5.74238713882779 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 -130.55701160134768 OK ( 7.39 sec) test-lsd.inp -5.75878702495211 OK ( 1.06 sec) fa_atprop.inp -5.75463073188987 OK ( 0.30 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.11 sec) h2o_atprop.inp -130.55609411129311 OK ( 20.14 sec) h2o_md.inp -130.43511524968477 OK ( 12.50 sec) h2o_emd.inp -4.06522754234820 OK ( 4.35 sec) h2o_rtp.inp -4.06552855730936 OK ( 1.58 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 5.38 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 3.95 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 3.98 sec) h2o_disp1.inp -130.41378131485675 OK ( 3.28 sec) h2o_disp2.inp -130.75835613183949 OK ( 3.95 sec) h2o_disp3.inp -130.76542984866683 OK ( 17.98 sec) h2o-6.inp -131.25337252595793 OK ( 17.18 sec) h2o-7.inp -131.26536755467666 OK ( 25.54 sec) h2o-atprop1.inp -130.77763634728407 OK ( 30.96 sec) h2o-atprop2.inp -131.68099550861828 OK ( 32.31 sec) h2o-atprop3.inp -131.33465894123015 OK ( 16.88 sec) c_kp1.inp -13.76936383448729 OK ( 14.48 sec) c_kp2.inp -13.76786043591555 OK ( 13.20 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/DFTB/regtest-scc (37 of 190) done in 294.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ps-implicit-2-2 (49 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228354 OK ( 48.16 sec) C-HF-q4-semi.inp 7.4532330320 OK ( 17.37 sec) C-rsPBE-q4-semi.inp 7.3738759720 OK ( 20.08 sec) C-rsPBE-q4-num.inp 7.3738758850 OK ( 12.36 sec) C-rsPBE-q4-num-herm.inp 7.3738759728 OK ( 9.40 sec) H-B3LYP-q1.inp 2.5428629464 OK ( 39.49 sec) O-B97-q6.inp 30.4819188015 OK ( 37.43 sec) O-PBE0-q6.inp 2038.8603446006 OK ( 20.66 sec) O_KG.inp 0.9385716533E-01 OK ( 0.12 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.16 sec) C_nlcc_2.inp -6.886838336582 OK ( 1.13 sec) C_nlcc_3.inp 21.5280806659 OK ( 22.35 sec) C_nlcc_4.inp 1463.2292214689 OK ( 62.52 sec) upf1.inp -5.352864657647 OK ( 0.88 sec) upf2.inp -5.363886120382 OK ( 0.65 sec) ecp1.inp -5.362932801635 OK ( 0.16 sec) ecp2.inp -5.362932801635 OK ( 0.15 sec) ecp3.inp -14.882766372377 OK ( 0.16 sec) C_basis1.inp -37.747721651890 OK ( 0.45 sec) C_basis2.inp -37.728835366125 OK ( 0.08 sec) C_basis3.inp -13.923782735900 OK ( 0.45 sec) C_grb.inp -5.360945665362 OK ( 1.31 sec) C_grb2.inp -5.360945665362 OK ( 1.26 sec) Li_NLCC.inp 0.5527955347 OK ( 4.94 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/ATOM/regtest-pseudo (36 of 190) done in 313.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-1 (50 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-kp-3 cc1.inp -45.38964266770502 OK ( 317.26 sec) bn1.inp 27 OK ( 6.71 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-kp-3 (34 of 190) done in 326.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-6-2 (51 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716981 OK ( 91.64 sec) bn.inp -50.599959228811912 OK ( 168.39 sec) BNH2-sheet.inp -13.641848377424122 OK ( 65.52 sec) FH-chain.strong.inp -98.638850796748187 OK ( 20.52 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-almo-strong (18 of 190) done in 348.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-12 (52 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 51.88 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 51.18 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 3.91 sec) w512_pint_gle.inp -3.5646497002020956 OK ( 5.19 sec) w512_pint_pile.inp 3.1079980573539574 OK ( 9.54 sec) w512_pint_piglet.inp 218.99114652708562 OK ( 46.33 sec) w512_pint_qtb_fp0.inp 3.1097152626523497 OK ( 10.91 sec) w512_pint_qtb_fp1.inp 3.1102704018032412 OK ( 12.35 sec) w512_pint_qtb_fp1-1.restart 3.1548759203858978 OK ( 13.07 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 1.38 sec) he32_density.inp -2.1415575929544172E-005 OK ( 15.54 sec) he32_only_worm.inp 3.2848032583585637E-004 OK ( 30.20 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 11.00 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 30.50 sec) water-in-helium-striding.inp 9.2149634888322771E-002 OK ( 31.34 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Pimd/regtest-2 (21 of 190) done in 349.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-lvlshift (53 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-negf li_chain.inp - OK ( 365.75 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-negf (7 of 190) done in 367.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-plus_u (54 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 86.81 sec) ch2o_t2.inp 0.241502E+00 OK ( 125.70 sec) ch2o_t3.inp 0.182932E+00 OK ( 88.96 sec) ch2o_t4.inp 0.241502E+00 OK ( 62.87 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-tddfpt-3 (24 of 190) done in 368.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/ATOM/regtest-1 (55 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812329212 OK ( 8.39 sec) H2O_pao_exp.inp -17.202700832968347 OK ( 17.18 sec) H2O_pao_fock.inp -17.202700809208707 OK ( 30.41 sec) H2O_pao_rotinv.inp -17.202692125252018 OK ( 64.97 sec) H2O_pao_eq_prim.inp -17.202700829854841 OK ( 3.14 sec) H2O_pao_gth.inp -17.202684748186034 OK ( 29.00 sec) H2O_pao_exp_cluster.inp -17.202700830167224 OK ( 3.22 sec) H2O_pao_exp_cluster_sp.inp -17.202699303694253 OK ( 3.12 sec) H2O_pao_exp_sp.inp -17.202700494128173 OK ( 3.11 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 48.03 sec) H2O_pao_exp_hybrid.inp -17.202700830087160 OK ( 8.21 sec) H2O_pao_fock_hybrid.inp -17.202700806801662 OK ( 10.79 sec) H2O_pao_rotinv_hybrid.inp -17.202694065983088 OK ( 24.43 sec) H2O_pao_gth_hybrid.inp -17.202681595947638 OK ( 6.28 sec) H2O_ref2.inp -17.202822380856791 OK ( 8.07 sec) H2O_pao_rotinv_restart.inp -17.202811345543541 OK ( 8.10 sec) H2O_pao_check_grad.inp - OK ( 18.30 sec) H2O_pao_mixing.inp -17.204697953018261 OK ( 67.03 sec) H2O_pao_minimal.inp -17.140031230471717 OK ( 10.51 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-pao-2 (23 of 190) done in 382.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-almo-md (56 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 68.92 sec) ice.inp -46.31849039724643 OK ( 25.24 sec) ice2.inp -46.30633640910418 OK ( 69.64 sec) Ru_geo.inp -7.01246011344329 OK ( 37.79 sec) ef_stress1.inp - OK ( 47.97 sec) ef_stress2.inp - OK ( 6.74 sec) ef_stress3.inp - OK ( 130.44 sec) ef_stress4.inp - OK ( 8.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/xTB/regtest-5 (16 of 190) done in 398.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-pao-1 (57 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543674 OK ( 1.43 sec) geo_opt_cg_2pnt.inp -35.282422123859781 OK ( 1.68 sec) geo_opt_cg_fit.inp -35.282422125840000 OK ( 3.81 sec) geo_opt_cg_gold.inp -35.282422125930871 OK ( 3.40 sec) geo_opt_lbfgs.inp -35.282422125160963 OK ( 1.05 sec) cell_opt_direct_bfgs.inp -35.644084205321484 OK ( 2.46 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340803 OK ( 3.57 sec) cell_opt_direct_cg_gold.inp -35.644084195146341 OK ( 9.77 sec) cell_opt_direct_lbfgs.inp -35.644084204264431 OK ( 1.71 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653699 OK ( 8.86 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151004044 OK ( 5.96 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939244 OK ( 15.24 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204701123 OK ( 11.97 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084197374404 OK ( 4.88 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 1.48 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242128 OK ( 1.69 sec) cs_geo_opt_cg_fit.inp -34.165775838192317 OK ( 4.71 sec) cs_geo_opt_cg_gold.inp -34.165775835825670 OK ( 4.62 sec) cs_geo_opt_lbfgs.inp -34.165775670048347 OK ( 0.72 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233434 OK ( 2.17 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049013 OK ( 2.53 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869391366 OK ( 10.99 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212128 OK ( 1.14 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767918 OK ( 4.78 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395701736243 OK ( 3.50 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859426736 OK ( 7.77 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865632524 OK ( 6.12 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395786430969 OK ( 3.38 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867265758 OK ( 1.05 sec) cell_sym_cubic.inp -129.122479138908659 OK ( 5.05 sec) cell_sym_hexagonal.inp -129.052065335584359 OK ( 6.29 sec) cell_sym_monoclinic.inp -129.286370342563686 OK ( 6.25 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702895147 OK ( 5.93 sec) cell_sym_none.inp -129.286370280744933 OK ( 6.29 sec) cell_sym_orthorhombic.inp -129.286369453146165 OK ( 5.77 sec) cell_sym_rhombohedral.inp -129.034371050818578 OK ( 4.51 sec) cell_sym_tetragonal_ab.inp -129.236924475508260 OK ( 5.31 sec) cell_sym_tetragonal_ac.inp -129.221950279047462 OK ( 5.04 sec) cell_sym_tetragonal_bc.inp -129.123186086826024 OK ( 4.90 sec) cell_sym_tetragonal.inp -129.236924475508260 OK ( 5.04 sec) cell_sym_triclinic.inp -129.286370280744933 OK ( 6.41 sec) cell_opt_constraint_none.inp -1210.562919202258172 OK ( 4.08 sec) cell_opt_constraint_xy.inp -1210.460826328441271 OK ( 4.62 sec) cell_opt_constraint_z.inp -1210.524637046745283 OK ( 3.64 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-opt (44 of 190) done in 232.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-almo-2 (58 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 206.68 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 46.13 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/SE/regtest-force-mixing (46 of 190) done in 255.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nonortho (59 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/ATOM/regtest-1 Ac.inp -24338.791030113993 OK ( 0.19 sec) Ag.inp -5315.691187428909 OK ( 1.23 sec) Al.inp -242.815232497788 OK ( 0.67 sec) Am.inp -30427.792798442017 OK ( 1.60 sec) Ar.inp -526.694446799817 OK ( 0.63 sec) As.inp -2260.822276847683 OK ( 1.05 sec) At.inp -21838.167125322645 OK ( 0.12 sec) Au.inp -19017.203789898031 OK ( 0.39 sec) Ba.inp -8135.267022793086 OK ( 0.28 sec) Be.inp -12.028666750855 OK ( 0.09 sec) Bi.inp -21538.492056252569 OK ( 1.74 sec) B.inp -24.642996122822 OK ( 0.85 sec) Bk.inp -29092.102935137056 OK ( 0.66 sec) Br.inp -2573.230344502090 OK ( 0.10 sec) Ca.inp -36.624348718726 OK ( 0.10 sec) Cd.inp -4755.162250522527 OK ( 0.05 sec) Ce.inp -7580.953295739567 OK ( 0.42 sec) Cf.inp -32945.088998310457 OK ( 0.28 sec) C.inp -37.800453482379 OK ( 0.63 sec) Cl.inp -12.014421996940 OK ( 0.10 sec) Cm.inp -32145.587504854997 OK ( 0.27 sec) Co.inp -1380.064008932946 OK ( 0.57 sec) Cr.inp -1048.280115347614 OK ( 0.62 sec) Cs.inp -7783.852858866982 OK ( 0.98 sec) Cu.inp -1660.947580362260 OK ( 1.14 sec) Dy.inp -12424.359254432256 OK ( 0.83 sec) Er.inp -13365.376348109572 OK ( 0.68 sec) Es.inp -28975.418149042998 OK ( 0.05 sec) Eu.inp -11038.900942216123 OK ( 0.81 sec) Fe.inp -1269.185907354047 OK ( 0.07 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344739 OK ( 0.66 sec) Fr.inp -24256.533496930395 OK ( 0.77 sec) Ga.inp -141.305136524845 OK ( 0.17 sec) Gd.inp -10382.687670791551 OK ( 0.41 sec) Ge.inp -2076.605271023541 OK ( 1.26 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084739 OK ( 0.30 sec) Hg.inp -18489.969415112235 OK ( 1.65 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656377 OK ( 0.77 sec) I.inp -6277.337937891369 OK ( 0.04 sec) In.inp -5742.002592064518 OK ( 0.97 sec) Ir.inp -16809.392853649311 OK ( 1.11 sec) K.inp -599.894767798057 OK ( 0.05 sec) Kr.inp -1202.238539503370 OK ( 0.23 sec) La.inp -8907.178393447974 OK ( 0.23 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558623 OK ( 0.42 sec) Lu.inp -13847.754838319992 OK ( 0.25 sec) Md.inp -32034.920390459134 OK ( 0.42 sec) Mg.inp -199.838235999810 OK ( 0.05 sec) Mn.inp -1148.426745992361 OK ( 0.52 sec) Mo.inp -7.280764062212 OK ( 0.13 sec) Na.inp -162.164361900050 OK ( 1.37 sec) Nb.inp -3788.706944734583 OK ( 0.38 sec) Nd.inp -9285.360557295480 OK ( 1.21 sec) Ne.inp -128.741292431383 OK ( 1.04 sec) Ni.inp -1507.584369129008 OK ( 0.93 sec) N.inp -54.324392743876 OK ( 0.21 sec) No.inp -32781.062987846941 OK ( 0.26 sec) Np.inp -26324.227023421827 OK ( 0.25 sec) O.inp -74.916452218172 OK ( 0.18 sec) Os.inp -16293.593739778888 OK ( 0.60 sec) Pa.inp -25009.637645804232 OK ( 0.61 sec) Pb.inp -19523.620036653567 OK ( 1.19 sec) Pd.inp -4937.941493761921 OK ( 1.18 sec) P.inp -341.025422074613 OK ( 1.75 sec) Pm.inp -9651.249736044872 OK ( 0.69 sec) Po.inp -20670.502303047495 OK ( 0.61 sec) Pr.inp -8895.969300207924 OK ( 0.31 sec) Pt.inp -16995.855824396447 OK ( 0.30 sec) Pu.inp -27028.459891878854 OK ( 1.34 sec) Ra.inp -14723.104398983742 OK ( 0.15 sec) Rb.inp -2936.319637163683 OK ( 0.59 sec) Re.inp -15779.783125021449 OK ( 0.27 sec) Rh.inp -4682.991529519679 OK ( 0.13 sec) Rn.inp -21819.776384259429 OK ( 1.16 sec) Ru.inp -4438.882360361487 OK ( 0.63 sec) Sb.inp -6310.230407621418 OK ( 0.53 sec) Sc.inp -758.665287388329 OK ( 0.44 sec) Se.inp -2401.120959563852 OK ( 0.89 sec) Si.inp -289.360567005379 OK ( 0.63 sec) S.inp -398.093297681921 OK ( 0.63 sec) Sm.inp -10038.122558654821 OK ( 1.27 sec) Sn.inp -6019.814831869659 OK ( 0.59 sec) Sr.inp -3129.388218546492 OK ( 0.47 sec) Ta.inp -14795.474901677419 OK ( 0.71 sec) Tb.inp -11229.649115708376 OK ( 0.42 sec) Tc.inp -4206.714144398898 OK ( 0.28 sec) Te.inp -6614.277191170420 OK ( 0.99 sec) Th.inp -24362.665311389970 OK ( 1.22 sec) Ti.inp -849.069869775764 OK ( 0.75 sec) Tl.inp -18964.980392422680 OK ( 0.36 sec) Tm.inp -12943.673231341207 OK ( 1.53 sec) U.inp -25598.130377186128 OK ( 1.59 sec) V.inp -941.660675122608 OK ( 0.15 sec) W.inp -15283.018032218411 OK ( 0.69 sec) Xe.inp -5307.534782330816 OK ( 0.49 sec) Yb.inp -13395.794054369173 OK ( 0.39 sec) Y.inp -3333.557345854181 OK ( 0.29 sec) Zn.inp -1699.535304184784 OK ( 0.13 sec) Zr.inp -3536.662607697579 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/ATOM/regtest-1 (55 of 190) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/SE/regtest (60 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 7.31 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 8.72 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 44.09 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 43.83 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 8.69 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 8.51 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 37.50 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 8.30 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 9.76 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 21.24 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 37.73 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 18.51 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-tddfpt (48 of 190) done in 260.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-7-2 (61 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 9.36 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 8.88 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 9.29 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 12.96 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 12.92 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 9.04 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 9.36 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 8.99 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.22 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.78 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.77 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 4.14 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.46 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 4.11 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 4.27 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 4.11 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 8.70 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 8.66 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 8.73 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 8.86 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 9.46 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 8.96 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 14.78 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 8.76 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 8.74 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 8.87 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 8.70 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 8.50 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 9.13 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 9.35 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 9.11 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 9.51 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 9.09 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 9.37 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 9.35 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 20.68 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 20.08 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 22.39 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 22.44 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 17.76 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 40.92 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 15.19 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 15.01 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 2.70 sec) UO2-4x4x4-core-shell-debug.inp 0.000013573059 OK ( 6.04 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 2.86 sec) UO2-4x4x4-autofit.inp -948.240950200153293 OK ( 3.17 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.68 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 1.05 sec) UO2-2x2x2-coord-0.inp -77.461096471996385 OK ( 0.70 sec) UO2-2x2x2-coord-1.inp -77.461096471996385 OK ( 0.68 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.68 sec) UO2-2x2x2-coord-3.inp -77.461096471996385 OK ( 0.69 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-7-1 (31 of 190) done in 495.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nmr-uks-1 (62 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 2.80 sec) H+.TI.inp 0.01842623370778 OK ( 2.69 sec) He2H-.inp -0.64219584186828 OK ( 2.05 sec) H+-bloechl.inp 0.01842328533391 OK ( 1.75 sec) He2H-bloechl-md.inp -0.53855807719431 OK ( 4.24 sec) He2H-bloechl.inp -0.33998448719897 OK ( 1.82 sec) H2O-bloechl.inp -17.15579833528772 OK ( 15.52 sec) H2O-bloechl-Spl.inp -17.15578542650507 OK ( 15.64 sec) H2O-bloechl-restraint.inp -17.14839328266974 OK ( 18.99 sec) CN.inp 0.751382 OK ( 2.44 sec) rsgrid-dist-1.inp -1.71460241033636 OK ( 21.69 sec) 2H2O_bsse.inp -0.000221 OK ( 5.66 sec) 2H2O_bsse_r.inp -0.000221 OK ( 3.79 sec) 3H2O_bsse.inp -1.271011 OK ( 5.28 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 5.55 sec) OH-H2O-bsse.inp -0.112213 OK ( 23.89 sec) H2O-langevin-1.inp -17.14549194468290 OK ( 5.10 sec) H2O-langevin-2.inp -17.14566019286766 OK ( 3.43 sec) H2O-ref-1.inp -17.14023455320299 OK ( 11.13 sec) H2O-ref-2.inp -17.14023455845739 OK ( 4.55 sec) H2O-ata.inp -17.14619644944913 OK ( 4.46 sec) CN-lowdin.inp 1.000000 OK ( 2.35 sec) H-ROKS.inp -0.47437344093798 OK ( 2.88 sec) N-ROKS.inp -9.72861898224367 OK ( 3.35 sec) O2-ROKS.inp -31.86289250218323 OK ( 13.46 sec) H+solv1.inp -0.10460403923650 OK ( 13.38 sec) H2O-solv.inp -14.76967241543250 OK ( 11.66 sec) H2O-solv2.inp -14.76967241543250 OK ( 11.69 sec) H2O-xc_none.inp -13.34544293762803 OK ( 9.38 sec) dynamics.inp -15.53408184297193 OK ( 1.61 sec) CH3OH.inp - OK ( 2.30 sec) rsgrid-dist-2.inp -17.15330028606829 OK ( 8.73 sec) rsgrid-dist-3.inp -16.47649111001149 OK ( 6.81 sec) dynamics-2.inp -17.19699427513620 OK ( 14.99 sec) ghost_overlap.inp -17.10554013359484 OK ( 8.23 sec) ghost_overlap_vdw.inp -17.10561530430213 OK ( 8.35 sec) NO2-mulliken.inp 1.000000 OK ( 17.47 sec) NO2-lowdin.inp 1.000000 OK ( 17.05 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053504 OK ( 3.62 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 29.35 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577858 OK ( 24.64 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-3 (40 of 190) done in 392.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gapw (63 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 5.20 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 5.29 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.22 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.23 sec) water_massive.inp -0.643671130135E+01 OK ( 1.72 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 5.83 sec) acn-3.inp - OK ( 1.20 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.30 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.27 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.32 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.27 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.43 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.80 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 3.01 sec) test_pair.inp -0.138093943980071 OK ( 0.23 sec) test_ub1.inp 3.217393655177664 OK ( 0.02 sec) test_ub2.inp 2.580760859555949 OK ( 0.02 sec) mfi.inp 0.433855168086E+00 OK ( 2.17 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 5.29 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 5.40 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 5.20 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.29 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.31 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.74 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.73 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 5.27 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 5.27 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 3.39 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 3.48 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 3.38 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 3.41 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 3.33 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 5.25 sec) interface.inp -0.582242994901E+00 OK ( 0.17 sec) interface-2.inp - OK ( 0.15 sec) mfi_geo.inp 0.1229559807 OK ( 1.72 sec) mfi_geo2.inp 0.0119785072 OK ( 2.95 sec) mfi_geo3.inp 0.0000039863 OK ( 3.88 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.75 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.76 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.76 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.78 sec) argon_opt_cell.inp -0.1961397759 OK ( 22.25 sec) argon_opt_cell_ks.inp -0.1951755644 OK ( 17.07 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.83 sec) Si_tersoff.inp -4.9278652447 OK ( 3.55 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 1.47 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 1.46 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.48 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.49 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-12 (52 of 190) done in 167.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nmr-6 (64 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846812 OK ( 10.50 sec) He2-cdft-diag-1.inp -4.526329437291808 OK ( 13.17 sec) He2-cdft-diag-2.inp -4.526329530761160 OK ( 13.69 sec) He2-mixed-cdft-diag-1.inp 444.493157682011 OK ( 4.14 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 4.40 sec) He2-mixed-cdft-diag-3.inp 444.493471275987 OK ( 4.01 sec) He2-mixed-cdft-diag-5.inp 444.493471275987 OK ( 4.38 sec) He2-mixed-cdft-diag-6.inp 34.273313989931 OK ( 4.23 sec) He2-mixed-cdft-diag-7.inp 535.869873289156 OK ( 4.23 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112312462 OK ( 11.66 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417462642 OK ( 11.75 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790143143 OK ( 4.37 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520468 OK ( 91.46 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492507 OK ( 79.36 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075419833 OK ( 108.85 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177720 OK ( 99.94 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401490 OK ( 53.51 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-diag (11 of 190) done in 532.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ot-1 (65 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/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 ( 0.67 sec) h2o_pint_qs_nve.inp -17.137404051037041 OK ( 63.04 sec) h2o_pint_qs_nose.inp -17.129537082566614 OK ( 63.57 sec) h2o_pint_qs_nose_restart.inp -17.129536882619860 OK ( 63.28 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.36 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.33 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.35 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.35 sec) he32_only.inp -2.1415575929544172E-005 OK ( 62.96 sec) he32_only_restart.inp -1.4377236656991860E-005 OK ( 59.83 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 60.74 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 58.80 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 59.83 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Pimd/regtest-1 (20 of 190) done in 534.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest-2-2 (66 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 1.96 sec) base2.inp -4.08611630192434 OK ( 9.46 sec) base3.inp -4.08519715577319 OK ( 14.80 sec) str1.inp -4.08612900850098 OK ( 42.56 sec) str2.inp -32.67544573650540 OK ( 225.84 sec) str3.inp -4.08521550626912 OK ( 208.01 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/DFTB/regtest-scc-2 (38 of 190) done in 506.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gapw-1 (67 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.68 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420359 OK ( 0.69 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 1.01 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310654 OK ( 1.05 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672458 OK ( 1.11 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742051 OK ( 1.11 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 1.36 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839708 OK ( 1.47 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699365 OK ( 1.57 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934806 OK ( 1.46 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 1.05 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410247 OK ( 1.06 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843870 OK ( 1.08 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 ( 1.34 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735395 OK ( 1.37 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106147 OK ( 1.48 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522744 OK ( 1.43 sec) UO2-switch2binary_restart-1.inp -77.426302152735076 OK ( 1.33 sec) UO2-switch2binary_restart-2.inp -77.379440574248093 OK ( 1.25 sec) UO2-switch2binary_restart-3.inp -77.372160495540015 OK ( 1.25 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763579 OK ( 1.56 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559485 OK ( 1.41 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520795 OK ( 1.84 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293532 OK ( 2.03 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617155 OK ( 3.32 sec) UO2-2x2x2-genpot_units.inp -77.461096432231230 OK ( 1.68 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232695 OK ( 1.05 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309756 OK ( 1.26 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722558 OK ( 1.39 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219511 OK ( 1.66 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455232 OK ( 0.97 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101347 OK ( 1.31 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618170 OK ( 1.38 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460349 OK ( 1.76 sec) UO2-2x2x2-cascade-1.inp -77.223324647986914 OK ( 6.07 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455232 OK ( 0.99 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115150 OK ( 1.38 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089724 OK ( 1.02 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 1.02 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 1.36 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972994 OK ( 1.02 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232695 OK ( 1.06 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377283 OK ( 1.35 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543786 OK ( 1.10 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 1.01 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915095 OK ( 1.39 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499274 OK ( 1.05 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070395 OK ( 1.52 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068860 OK ( 0.91 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070907 OK ( 0.93 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827844986 OK ( 3.94 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827848851 OK ( 0.61 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855018 OK ( 0.69 sec) UO2-4x4x4-fixd.inp -619.588154772225266 OK ( 2.23 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 3.04 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 3.26 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 4.06 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 2.49 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-7-2 (61 of 190) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-pao-4 (68 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916433 OK ( 5.98 sec) H2_pao_exp.inp -1.160920889695207 OK ( 27.39 sec) H2_pao_fock.inp -1.160920879099733 OK ( 25.14 sec) H2_pao_rotinv.inp -1.160920882475843 OK ( 13.47 sec) H2_pao_gth.inp -1.160920853948809 OK ( 19.54 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 22.65 sec) H2_pao_exp_checkgrad.inp - OK ( 5.32 sec) H2_pao_fock_checkgrad.inp - OK ( 6.84 sec) H2_pao_rotinv_checkgrad.inp - OK ( 5.66 sec) H2_pao_gth_checkgrad.inp - OK ( 11.02 sec) H2_pao_fock_checkforces.inp - OK ( 23.16 sec) H2_pao_rotinv_checkforces.inp - OK ( 21.90 sec) H2O_hybrid_ML.inp -17.187378917513286 OK ( 8.72 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-pao-1 (57 of 190) done in 203.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-kind (69 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488248310 OK ( 5.77 sec) ZrF2-PM6.inp -986.05934590969173 OK ( 0.83 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 -841.18110698087821 OK ( 0.19 sec) FeC.inp -545.05816363206497 OK ( 0.16 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.20 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.14 sec) FeH_8cat.inp -46.77363824958218 OK ( 0.19 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968347536 OK ( 5.73 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488248310 OK ( 5.75 sec) CH3Cl2.inp -675.24590158166973 OK ( 1.60 sec) c2h5cl.inp -567.95662868872876 OK ( 16.11 sec) sio2.inp -655.26147156432000 OK ( 5.25 sec) stp1.inp -1789.84713338782421 OK ( 0.26 sec) stp2.inp -1866.80999960498320 OK ( 0.34 sec) stp3.inp -1830.57737362865646 OK ( 0.36 sec) stp4.inp -1855.59205973407529 OK ( 0.29 sec) stp6.inp -1789.84713338782421 OK ( 0.27 sec) scan_zn_1w_cp2k.inp -282.31129947389303 OK ( 2.94 sec) zn_1w_debug.inp -329.29454943710533 OK ( 15.09 sec) H2O-32.inp -10178.11028409515893 OK ( 15.47 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.34 sec) 2h2o_disp1.inp -649.05174548613707 OK ( 0.19 sec) 2h2o_disp2.inp -649.05174548613707 OK ( 0.21 sec) 2h2o_disp3.inp -649.14047694571275 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest-2-2 (66 of 190) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-polar (70 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.84 sec) mol.inp -0.713831957463E+02 OK ( 45.30 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.48 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.50 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 -348.94150458005100 OK ( 2.14 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 2.27 sec) water_3_full.inp -12.8190719912 OK ( 1.29 sec) water_3_full_num.inp -12.8190719693 OK ( 1.27 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 6.73 sec) water_3_walls.inp -0.127764135533E+02 OK ( 6.63 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 6.60 sec) zwitt.inp -0.336338875788E+02 OK ( 6.29 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 16.20 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 16.40 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 16.48 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 20.74 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/SE/regtest (60 of 190) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-5 (71 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 2.40 sec) C2H4.inp -13.40449179131761 OK ( 11.66 sec) He2_ddapc_constraint.inp -5.12409717641070 OK ( 10.90 sec) He2_ddapc_constraint-2.inp -45.93916379864875 OK ( 10.99 sec) He2_ddapc_constraint-3.inp -6.83736408115103 OK ( 16.02 sec) He2_none.inp -5.14307655580282 OK ( 5.48 sec) He2_none_full_all.inp -5.14633419449011 OK ( 11.96 sec) He2_none_full_single.inp -5.14635296460526 OK ( 11.51 sec) He2_none_full_inverse.inp -5.14635321490371 OK ( 11.59 sec) He2_lumos.inp - OK ( 18.57 sec) H2O-geo-ot-evals.inp -16.79779859561355 OK ( 5.95 sec) H2O-geo-ot-mols.inp -33.56384349082021 OK ( 11.91 sec) H2O-geo-ot-pdos.inp -17.11010057083332 OK ( 22.30 sec) H2O-geo-pdos.inp -17.11090886162133 OK ( 22.31 sec) H2O-geo-pdos_comp.inp -17.11090886166297 OK ( 25.87 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083330 OK ( 24.79 sec) H2O-geo-pdos_comp_list.inp -17.11090886166297 OK ( 25.27 sec) H2O-geo-ot-lumo-all.inp -17.08951226957500 OK ( 16.35 sec) sic_ddapc_rt.inp -13.49756236386413 OK ( 6.22 sec) He2_ddapc_constraint-4.inp -5.11306984458352 OK ( 10.92 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 89.51 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 42.89 sec) sic_energy.inp -16.68885651353144 OK ( 3.06 sec) C2H4-elf.inp -13.40989428421623 OK ( 9.61 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.63 sec) He_a_xz.inp -2.79892418663782 OK ( 0.63 sec) He_a_yz.inp -2.79892418663782 OK ( 0.66 sec) He_a_xy.inp -2.79892418663782 OK ( 0.64 sec) He_a_x.inp -2.79892988624904 OK ( 0.66 sec) He_a_y.inp -2.79892988624904 OK ( 0.64 sec) He_a_z.inp -2.79892988624904 OK ( 0.65 sec) H2O-geo-dos-1.inp -17.11090886164503 OK ( 21.73 sec) H2O-geo-dos-2.inp -17.11090886164503 OK ( 21.34 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ot (41 of 190) done in 490.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nmr-1 (72 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212970 OK ( 91.25 sec) helium-pbe-4A.inp -5.08059541367213 OK ( 90.48 sec) helium-pbe-5A.inp -5.08297666379536 OK ( 65.20 sec) ethylene-pbe-4A.inp -26.56120428945605 OK ( 104.35 sec) furane-pbe-4A.inp -80.83277823390648 OK ( 291.09 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-pod (9 of 190) done in 645.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ot-2 (73 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055962 OK ( 17.29 sec) H2O-ls-emd-ewindow.inp 0.05293807927568 OK ( 11.86 sec) H2O-ls-emd-ngs.inp -17.02550719537815 OK ( 6.65 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 7.38 sec) H2O-ls-rtp.inp -17.08907732641315 OK ( 11.03 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641315 OK ( 3.14 sec) H2O-ls-emd-scf-restart.inp -17.08906866055962 OK ( 4.49 sec) H2O-ls-emd-mcweeny.inp -17.08906866055962 OK ( 14.20 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336595 OK ( 4.75 sec) emd-KG.inp -18.11820168769549 OK ( 10.04 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 6.82 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 7.15 sec) H2O-ls-emd-mixing.inp -17.08894042536520 OK ( 27.85 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816965 OK ( 332.79 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ls-rtp (45 of 190) done in 473.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-almo-1 (74 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 58.22 sec) h2o_polar.inp 0.164538039002E+02 OK ( 75.29 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 38.19 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 50.88 sec) h2o_gga.inp 0.163373158129E+02 OK ( 199.51 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 239.18 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-debug-1 (10 of 190) done in 665.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-1-4 (75 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-rel h2o-1.inp -75.93975427735276 OK ( 33.16 sec) h2o-2.inp -75.93978939362806 OK ( 31.69 sec) h2o-3.inp -75.94409355463767 OK ( 115.01 sec) h2o-4.inp -75.95928404004684 OK ( 121.34 sec) h2o-5.inp -75.51398967211769 OK ( 106.59 sec) Hg_rel.inp -19596.66535605339959 OK ( 281.20 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-rel (32 of 190) done in 693.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest-3-4 (76 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205328859 OK ( 1.11 sec) H2O-qmmm-gauss-1.inp -16.70851092184133 OK ( 26.04 sec) H2O-qmmm-gauss-2.inp -16.86188849951851 OK ( 3.21 sec) H2O-qmmm-gauss-3.inp -16.83342020737123 OK ( 4.15 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 8.70 sec) H2O-qmmm-gauss-5.inp -16.86188849951851 OK ( 3.17 sec) H2O-qmmm-gauss-6.inp -16.78375982393304 OK ( 2.92 sec) H2O-qmmm-gauss-7.inp -16.89896479548539 OK ( 3.10 sec) H2O-qmmm-gauss-8.inp -16.87501328403042 OK ( 3.09 sec) H2O-qmmm-gauss-9.inp -16.69361998788293 OK ( 2.60 sec) H2O-qmmm-gauss-10.inp -16.76034008277385 OK ( 2.32 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 4.83 sec) H2O-qmmm-gauss-12.inp -16.85836829399368 OK ( 3.12 sec) H2O-qmmm-gauss-13.inp -16.67363982385491 OK ( 8.24 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 5.99 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 15.46 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 3.38 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 6.84 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 6.51 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 11.13 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 11.33 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134872 OK ( 99.69 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620361095 OK ( 145.66 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-1 (50 of 190) done in 393.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sccs-2 (77 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.03 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.03 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.03 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.03 sec) 3He_PBE.inp -1.898978064584 OK ( 0.03 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.03 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.04 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.04 sec) 1H2_PBE.inp -1.15888443195058 OK ( 90.56 sec) 3H2_PBE.inp -0.79527067237622 OK ( 157.62 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 90.05 sec) 3H2_PBEsol.inp -0.77570074529878 OK ( 159.12 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-xc (47 of 190) done in 505.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-dm-ls-scf-3 (78 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681176E+03 OK ( 17.90 sec) O2-UKS-NMR-2.inp 0.681849E+03 OK ( 17.94 sec) O2-UKS-NMR-3.inp 0.681222E+03 OK ( 18.23 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 12.28 sec) O2-UKS-NMR-5.inp 0.681849E+03 OK ( 18.13 sec) O2-UKS-NMR-6.inp 0.681849E+03 OK ( 17.86 sec) O2-UKS-NMR-7.inp 0.681231E+03 OK ( 17.83 sec) O2-UKS-NMR-8.inp 0.681849E+03 OK ( 18.24 sec) O2-UKS-NMR-9.inp 0.681222E+03 OK ( 17.63 sec) O2-UKS-NMR-10.inp 0.681231E+03 OK ( 18.05 sec) O2-UKS-NMR-11.inp 0.681849E+03 OK ( 18.16 sec) O2-UKS-NMR-12.inp 0.681093E+03 OK ( 18.24 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nmr-uks-1 (62 of 190) done in 216.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-hole-funct (79 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 6.98 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 5.68 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 7.07 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 6.70 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 8.22 sec) no-gapw-1.inp 0.243661E+04 OK ( 12.98 sec) no-gapw-2.inp 0.134947E+05 OK ( 9.55 sec) no-gapw-3.inp 0.135135E+05 OK ( 10.04 sec) no-gapw-4.inp 0.380130E+03 OK ( 12.26 sec) no-gapw-5.inp 0.163574E+05 OK ( 6.25 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 6.81 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 6.94 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 13.42 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 13.51 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 6.59 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 6.14 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 5.54 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 4.14 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 4.38 sec) h2-gapw-1.inp 0.236339E+02 OK ( 1.42 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 16.94 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 17.28 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nmr-6 (64 of 190) done in 200.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/MC/regtest (80 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 20.25 sec) hcn_ts_r.inp 0.0841824084 OK ( 19.13 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 17.56 sec) hcn_ts_fix_e.inp -0.0641024010 OK ( 40.00 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 40.64 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 41.12 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 40.95 sec) hcn_md.inp -16.50121471895417 OK ( 20.69 sec) hcn_meta_coord.inp -16.65113632013803 OK ( 23.93 sec) hcn_meta_chaincoord.inp -16.64019903493704 OK ( 23.81 sec) hcn_meta_chaincoord_kind.inp -16.64019903493704 OK ( 23.34 sec) H2O_meta_pop.inp -17.15519748304133 OK ( 30.65 sec) H2O_meta_langevin.inp -17.16840572065266 OK ( 38.62 sec) Au13ico_mtd.inp -433.32355790139746 OK ( 143.39 sec) Au12_rmsd_AB_mtd.inp -397.79481882177583 OK ( 95.67 sec) Au12_rmsd_A_mtd.inp -397.77606915970875 OK ( 95.14 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-2-3 (28 of 190) done in 723.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest-3-2 (81 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 12.75 sec) H2O-rks-otcg.inp 0.00810424620269 OK ( 14.18 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 12.51 sec) H2O-uks-otcg.inp 0.00708256745218 OK ( 18.70 sec) H2O-rks-diag-mulliken.inp 0.04016461029714 OK ( 12.71 sec) H2O-rks-otcg-mulliken.inp 0.04016161493838 OK ( 19.08 sec) H2O-uks-diag-mulliken.inp 0.04340509184236 OK ( 14.32 sec) H2O-uks-otcg-mulliken.inp 0.04340807378179 OK ( 23.23 sec) H2O-rks-diag-lowdin.inp 0.07674874415138 OK ( 5.00 sec) H2O-rks-otcg-lowdin.inp 0.07674870925125 OK ( 0.86 sec) H2O-uks-diag-lowdin.inp 0.08364867485442 OK ( 6.72 sec) H2O-uks-otcg-lowdin.inp 0.08365011953162 OK ( 6.44 sec) H2O-rks-u_ramping.inp 0.04016157906709 OK ( 34.29 sec) H2O-uks-u_ramping.inp 0.04016672562120 OK ( 59.08 sec) H2O-rks-u_ramping_reset.inp 0.04016030368628 OK ( 45.12 sec) H2O-uks-u_ramping_reset.inp 0.04016518518906 OK ( 76.80 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-plus_u (54 of 190) done in 369.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-bs (82 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 147.81 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 145.08 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 146.60 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 153.24 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 138.88 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-slab (35 of 190) done in 735.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-dft-filtermat (83 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718458 OK ( 20.97 sec) wfn_mix_1.inp -16.04727317022241 OK ( 5.19 sec) wfn_mix_2.inp -17.19408422718460 OK ( 40.00 sec) wfn_mix_loc-0.inp -17.18852591875705 OK ( 20.58 sec) wfn_mix_loc-1.inp -16.86459883778800 OK ( 20.93 sec) wfn_mix_loc_mark-0.inp -17.18852591875705 OK ( 21.11 sec) wfn_mix_loc_mark-1.inp -16.75084004876629 OK ( 15.19 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 32.49 sec) H2O-delta-01.inp -16.81088193411485 OK ( 121.28 sec) H2O-delta-02.inp -17.17819891050900 OK ( 59.27 sec) H2O-delta-03.inp -16.81088185881686 OK ( 121.60 sec) H2O-delta-04.inp -17.17819854564585 OK ( 59.59 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 31.46 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 27.78 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-rtp-3 (43 of 190) done in 604.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nmr-4 (84 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672848 OK ( 256.60 sec) H2plus2_implicit_md.inp -0.480570779548885 OK ( 164.74 sec) Hplus_dbl_cstr_md.inp -0.240556884153804 OK ( 89.33 sec) H2O_dbl_cstr_otcg.inp -17.21985837788628 OK ( 99.72 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ps-implicit-2-1 (42 of 190) done in 613.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-7 (85 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049702956 OK ( 86.61 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sccs-2 (77 of 190) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-pol (86 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886800 OK ( 5.36 sec) H2O-6.inp -17.14603641519601 OK ( 1.96 sec) H2-geo-1.inp -0.58531808516521 OK ( 4.93 sec) H2-geo-2.inp -1.12365243716354 OK ( 16.86 sec) H2-geo-3.inp -1.12364549811055 OK ( 13.72 sec) H2-geo-4.inp -1.09108573600834 OK ( 38.62 sec) H2-geo-5.inp -1.15154865139809 OK ( 95.41 sec) Cu.inp -64.51883502594850 OK ( 7.49 sec) H2O-debug-1.inp -8.12084591824420 OK ( 17.09 sec) H2O-debug-2.inp -16.00183627257292 OK ( 6.39 sec) H2O-debug-3.inp -15.74262975093194 OK ( 3.40 sec) H2O-debug-4.inp -15.74262975093194 OK ( 3.62 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 30.91 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 61.61 sec) H2O-debug-7.inp -34.01122049555038 OK ( 52.70 sec) C2H4-meta.inp -14.34735860769572 OK ( 4.39 sec) test-pdb.inp -115.77996962516332 OK ( 20.71 sec) H2O+SC.inp - OK ( 8.63 sec) spin_restraint.inp -4.63868802468174 OK ( 10.52 sec) H2O-meta_g.inp -17.16168353866057 OK ( 29.05 sec) H2O-meta_hydro.inp -77.65379785769143 OK ( 31.48 sec) H2O-7.inp -17.14737299451046 OK ( 8.13 sec) H2O_wavelet_free.inp -16.59417144640715 OK ( 7.87 sec) H2O_wavelet_free2.inp -16.58217277110941 OK ( 8.05 sec) H2O_wavelet_XZ.inp -16.58705134722980 OK ( 6.32 sec) NO2-EFG-1.inp 0.2895206349764603E+00 OK ( 5.08 sec) H2O-8.inp -16.99998002342144 OK ( 4.68 sec) H2O-9.inp -17.16151288984377 OK ( 29.83 sec) H.inp -0.40345508311902 OK ( 5.80 sec) basis_none_1.inp -17.10569678759845 OK ( 53.47 sec) basis_none_2.inp -17.11076726695855 OK ( 39.32 sec) cell-1.inp -21.0495583581 OK ( 3.62 sec) cell-2.inp -21.0496558677 OK ( 3.17 sec) He3_multi_ddapc.inp -7.33496693706087 OK ( 5.46 sec) N.inp -9.66927782045849 OK ( 3.42 sec) N_notfixedMM.inp -9.66080047890001 OK ( 3.43 sec) h2o-otdiag.inp -17.09951347030259 OK ( 4.50 sec) h2o-diag.inp -16.10105776251690 OK ( 2.01 sec) h2o-diag-sub.inp -17.10796281427774 OK ( 5.27 sec) h2o-otdiag-lsd.inp -12.43939517338333 OK ( 4.85 sec) H2O-extpot.inp -17.140002715569015 OK ( 19.07 sec) H-extpot.inp 0.367583149161544 OK ( 4.82 sec) H2O-analytic_vee.inp -17.165089831918646 OK ( 22.68 sec) H2O-read_cube.inp -17.165069594404667 OK ( 16.37 sec) 2H2O_meta_welltemp.inp -34.16302155139731 OK ( 21.49 sec) ND3_meta_welltemp.inp -11.80921591725153 OK ( 9.04 sec) H2O-gapw.inp -17.13880431623733 OK ( 10.06 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-4 (26 of 190) done in 794.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-6 (87 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 45.10 sec) JAC_us.inp -0.123302841454E+03 OK ( 43.91 sec) JAC_gen.inp -0.125331681881E+03 OK ( 45.48 sec) arginine.inp 0.109450724370E+00 OK ( 0.61 sec) arginine0.inp 0.115267385339E+00 OK ( 0.46 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.45 sec) water_reord.inp 0.183700943310E-02 OK ( 5.29 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.65 sec) liquid.inp -0.857747949868E+02 OK ( 3.66 sec) wat125.inp -0.201482786158E+01 OK ( 1.35 sec) wat125_Tanneal.inp 125.766658 OK ( 1.33 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 1.33 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.28 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.14 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.13 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.54 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 2.99 sec) acn-2.inp - OK ( 1.16 sec) H2OFe-5_75-2.inp - OK ( 1.42 sec) I3.inp 0.130398739829E+02 OK ( 0.38 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.83 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-5 (71 of 190) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest-2-1 (88 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ot-1 H2O.inp -17.13993294347304 OK ( 7.95 sec) H2O-print.inp -17.13993294347304 OK ( 15.87 sec) H2O-OT-1.inp -17.13993288711868 OK ( 7.88 sec) H2O-OT-2.inp -17.13993271169251 OK ( 6.96 sec) H2O-OT-3.inp -17.14010565296121 OK ( 23.91 sec) H2O-OT-4.inp -17.13983663796180 OK ( 3.63 sec) H2O-OT-5.inp -17.14028120016575 OK ( 1.92 sec) H2O-OT-6.inp -17.14023441038940 OK ( 12.06 sec) H2-1.inp -0.81434928939888 OK ( 15.38 sec) H2-2.inp -0.80551808334122 OK ( 11.59 sec) H2-3.inp -0.81893458480540 OK ( 15.38 sec) Ar-14.inp -20.95260103651542 OK ( 1.24 sec) Ar-15.inp -20.94915328744440 OK ( 1.78 sec) Ar-16.inp -20.95260103651542 OK ( 1.20 sec) Ar-17.inp -20.94915310647808 OK ( 1.33 sec) Ar-18.inp -20.95260103651542 OK ( 1.24 sec) Ar-19.inp -20.94915329488925 OK ( 1.55 sec) Ar-20.inp -20.95260103651542 OK ( 1.25 sec) Ar-21.inp -20.94915329581157 OK ( 1.47 sec) H2O-7.inp -16.61131960956056 OK ( 1.68 sec) H2O-8.inp -16.81098263922690 OK ( 5.26 sec) H2O-9.inp -16.81101028393630 OK ( 3.13 sec) H2O-10.inp -16.81101154661029 OK ( 3.53 sec) H2O-OT-ASPC-1.inp -17.13993294752103 OK ( 12.45 sec) H2O-OT-ASPC-2.inp -17.13994191008363 OK ( 11.53 sec) H2O-OT-ASPC-3.inp -17.13994199189048 OK ( 16.49 sec) H2O-OT-ASPC-4.inp -17.13994198373828 OK ( 15.91 sec) H2O-OT-ASPC-5.inp -17.13993068768173 OK ( 6.74 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 7.61 sec) H2O-bs_input.inp -17.13993294347304 OK ( 7.56 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 12.79 sec) H2O-broyden-2.inp -17.16049547839553 OK ( 10.58 sec) H2O-inverse_up.inp -17.14017488222629 OK ( 10.24 sec) H2O-magnetic.inp 0.00000000 OK ( 4.69 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ot-1 (65 of 190) done in 279.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest (89 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223699 OK ( 56.85 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 57.21 sec) c2h2-gpw-off.inp -12.47387109223698 OK ( 56.99 sec) c2h2-gpw-off.inp 0.261219 OK ( 57.70 sec) c2h2-gpw-reduce.inp -12.47387109223698 OK ( 57.14 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 57.47 sec) c2h2-gpw-restore.inp -12.47387109223698 OK ( 57.57 sec) c2h2-gpw-restore.inp 0.261219 OK ( 57.16 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-lvlshift (53 of 190) done in 462.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-dm-ls-scf-1 (90 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005873 OK ( 20.06 sec) H2_dist_0.9_pao.inp -1.153696829899642 OK ( 21.60 sec) H2_dist_1.2_pao.inp -1.105593015895880 OK ( 17.83 sec) H2_dist_0.9_GP.inp -1.153605590905517 OK ( 3.60 sec) H2_dist_0.9_NN.inp -1.153602373736506 OK ( 8.27 sec) H2_dist_0.9_LAZY.inp -1.153510619358449 OK ( 3.44 sec) H2_GP_pot_checkforces.inp - OK ( 29.88 sec) H2_GP_overlap_checkforces.inp - OK ( 25.74 sec) H2_GP_r12_checkforces.inp - OK ( 29.67 sec) H2_LAZY_checkforces.inp - OK ( 29.80 sec) H2_NN_r12_checkforces.inp - OK ( 31.02 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-pao-4 (68 of 190) done in 227.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-md-extrap (91 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 11.14 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 10.61 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 11.18 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 11.04 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 14.85 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 11.33 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 10.92 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 10.96 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 11.57 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 10.85 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 11.01 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 11.27 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 10.94 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 11.05 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 41.15 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nmr-1 (72 of 190) done in 207.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ps-implicit-2-3 (92 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886797 OK ( 205.02 sec) H2O_mixed_periodic_planar.inp -17.23057683721452 OK ( 214.25 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192380 OK ( 117.73 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ps-implicit-2-2 (49 of 190) done in 540.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-2-2 (93 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668909912 OK ( 20.28 sec) Al2O3.inp -202.455703790513780 OK ( 16.41 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 5.34 sec) Co_complex.inp -134.129933981503200 OK ( 4.21 sec) N3_rp_md.inp -270.165560049589999 OK ( 36.85 sec) N3_dp_md.inp -270.165693708852586 OK ( 36.28 sec) N3_rp_dp_md.inp -270.165612978410820 OK ( 37.59 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest-3-4 (76 of 190) done in 161.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-epr-1 (94 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273358 OK ( 0.07 sec) c2h4.inp -311.78373390456761 OK ( 0.07 sec) ch2o.inp -475.58698781898636 OK ( 0.12 sec) ch4.inp -180.05471494670991 OK ( 0.07 sec) ch4-restart.inp -180.05471494670994 OK ( 0.04 sec) h2o.inp -348.56201315272006 OK ( 0.25 sec) h2o_lsd.inp -348.56201315083598 OK ( 0.40 sec) h2op.inp -325.35457974557693 OK ( 0.11 sec) hcn.inp -346.49686119222844 OK ( 0.07 sec) hf.inp -499.98506659307861 OK ( 0.27 sec) nh4.inp -256.98965446201572 OK ( 0.14 sec) st.inp -2068.33296097919265 OK ( 1.26 sec) ch4-ot.inp -180.05385433112983 OK ( 0.38 sec) h2o_lsd-ot.inp -348.56201309940320 OK ( 7.37 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.41 sec) NO2-ROKS.inp -746.41195758854042 OK ( 0.35 sec) hf_z.inp -499.28113628477763 OK ( 0.31 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.53 sec) H2O-PDDG.inp -327.87747718063741 OK ( 0.06 sec) b2h6_pm6.inp -191.26932146375478 OK ( 0.29 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.24 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.23 sec) md.inp -233.396761017508879 OK ( 10.23 sec) O2-ROKS-PM6.inp -580.14588779285623 OK ( 0.48 sec) hcl.inp -279.22122951626670 OK ( 3.77 sec) hcl_ot.inp -279.22471953339880 OK ( 15.19 sec) hcl_z.inp -279.21403016786417 OK ( 3.74 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest-2-1 (88 of 190) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-4 (95 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743424 OK ( 6.02 sec) H2O-3.inp -23.374149178307967 OK ( 12.13 sec) N3-rp_colvar.inp -270.215634431170997 OK ( 32.18 sec) Periclase.inp -44.998481897024476 OK ( 5.07 sec) Periclase_2.inp -42.823082159145770 OK ( 12.79 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 3.63 sec) LM-KSDO.inp -5270.28169316246294 OK ( 13.32 sec) LM-KSDO-D.inp -5270.37710158076879 OK ( 21.34 sec) SiO2.inp -2190.75485631711535 OK ( 29.53 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest-3-2 (81 of 190) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-3 (96 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167798 OK ( 1.99 sec) N3-2.inp -29.65932125326004 OK ( 9.26 sec) N3-3.inp -29.49104040659680 OK ( 10.33 sec) N3-4.inp -29.21393266856419 OK ( 10.13 sec) N3-5.inp -29.50636857426233 OK ( 25.33 sec) N3-6.inp -29.47155900761178 OK ( 10.58 sec) N3-7.inp -29.34245996477682 OK ( 18.07 sec) N3-8.inp -27.49588880551190 OK ( 12.12 sec) N3-9.inp -29.51855053643119 OK ( 11.20 sec) N3-10.inp -29.76885496566537 OK ( 7.47 sec) H2O-sic-ad-1.inp -16.09479367271414 OK ( 2.84 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 3.39 sec) H-1.inp -0.48747822927140 OK ( 1.15 sec) H-2.inp -0.48747588716604 OK ( 1.19 sec) H2O-1.inp -15.42239209735919 OK ( 1.06 sec) H2O.inp -17.16150637179190 OK ( 6.65 sec) H2O-dist-1.inp -34.28553811389265 OK ( 4.26 sec) H2O-dist-2.inp -34.28553811389265 OK ( 4.13 sec) H2O-dist-3.inp -34.28553811389265 OK ( 4.26 sec) H2O-dist-4.inp -34.28553811389265 OK ( 4.28 sec) H2O-dist-8.inp -33.47012389900990 OK ( 1.02 sec) H2_trip.inp -0.71619563505473 OK ( 2.99 sec) C-sic-1.inp -5.25260234791277 OK ( 5.55 sec) C-sic-2.inp -5.28420620593518 OK ( 3.75 sec) C_ot.inp -5.33746454516257 OK ( 2.27 sec) C_fermi.inp -5.34109284627948 OK ( 1.92 sec) Al_fermi.inp -8.17296838715155 OK ( 28.90 sec) H2O-plan-2.inp - OK ( 6.46 sec) H2O-plan-3.inp - OK ( 6.53 sec) H2O-broy.inp -15.92280592863552 OK ( 2.59 sec) H2O-dist-17.inp -33.47012389900990 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ot-2 (73 of 190) done in 227.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-excl-R (97 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 4.92 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 27.04 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 10.07 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 4.64 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.65 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345734 OK ( 8.40 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 9.35 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 25.69 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 17.59 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 1.69 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.85 sec) multipole_ch_dip.dbg_st.inp 0.000000013961 OK ( 6.17 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036251 OK ( 5.39 sec) multipole_ch_qu.dbg_st.inp 0.000000051383 OK ( 5.23 sec) multipole_charge.dbg_st.inp 0.000000001737 OK ( 0.77 sec) multipole_dip_qu.dbg_st.inp 0.000000032574 OK ( 5.96 sec) multipole_dipole.dbg_st.inp 0.000000010655 OK ( 6.05 sec) multipole_quadrupole.dbg_st.inp 0.000000057912 OK ( 11.11 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.44 sec) water_charge_array.inp -0.396436748361E-03 OK ( 2.39 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.30 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.35 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 4.24 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 4.32 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.77 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 4.26 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 20.98 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 2.08 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-1-4 (75 of 190) done in 211.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-3 (98 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest H2O-MNDO.inp -351.41062851273358 OK ( 0.06 sec) c2h4.inp -311.78373390456761 OK ( 0.07 sec) ch2o.inp -475.58698781898693 OK ( 0.12 sec) ch4.inp -180.05471494670991 OK ( 0.07 sec) ch4-restart.inp -180.05471494670994 OK ( 0.04 sec) h2o.inp -348.56201315272006 OK ( 0.25 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.40 sec) h2op.inp -325.35457974557693 OK ( 0.11 sec) hcn.inp -346.49686119222844 OK ( 0.07 sec) hf.inp -499.98506659307861 OK ( 0.27 sec) nh4.inp -256.98965446201510 OK ( 0.14 sec) st.inp -2068.33296099466952 OK ( 1.40 sec) ch4-ot.inp -180.05385433112983 OK ( 0.37 sec) h2o_lsd-ot.inp -348.56201309940315 OK ( 7.29 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509864 OK ( 0.42 sec) NO2-ROKS.inp -746.41195754911632 OK ( 0.41 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.07 sec) h2op_2.inp -329.25843415714701 OK ( 1.03 sec) h2po4.inp -2630.34613336806979 OK ( 5.57 sec) geom.inp -5484.98115383716959 OK ( 12.16 sec) b2h6_pm6.inp -191.26932146375486 OK ( 0.30 sec) ch2o_pm6.inp -440.23051289700760 OK ( 0.24 sec) hcn_pm6.inp -314.52868313880720 OK ( 0.23 sec) H2O-MNDOD.inp -351.41062850631897 OK ( 0.43 sec) hcl.inp -277.98253318495540 OK ( 0.08 sec) brcl.inp -421.70439235613458 OK ( 0.12 sec) sih_x.inp -96.26092844300443 OK ( 0.08 sec) sih_y.inp -96.26092844300443 OK ( 0.09 sec) tio.inp -349.24954119989445 OK ( 0.11 sec) tio_noheader.inp -349.24954119989445 OK ( 0.10 sec) H2O-MNDO-si.inp -351.41062850810073 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 -312.50255232279471 OK ( 2.16 sec) h2o_gks_e.inp -312.28506268669582 OK ( 2.83 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 2.70 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 2.51 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 2.43 sec) dimer_atprop.inp -697.08211512091839 OK ( 1.52 sec) h2o_vib.inp 1922.908930 OK ( 5.72 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest (89 of 190) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-excl-G (99 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-kind ch2o_1.inp -22.56644338703026 OK ( 3.97 sec) ch2o_2.inp -22.56644338703026 OK ( 4.04 sec) ch2o_3.inp -59.93603129436850 OK ( 4.02 sec) ch2o_4.inp -59.93603129436850 OK ( 3.78 sec) ch2o_5.inp -22.56644338703026 OK ( 3.86 sec) ch2o_6.inp -59.93603129436850 OK ( 3.87 sec) ch2o_7.inp -22.56644338703026 OK ( 3.99 sec) ch2o_8.inp -22.56644338703026 OK ( 3.87 sec) ch2o_9.inp -22.56644338703026 OK ( 3.87 sec) H2_upf.inp -1.13501862888785 OK ( 45.80 sec) H2O_upf.inp -17.11480670078874 OK ( 80.21 sec) CH2O_upf.inp -22.74199167287076 OK ( 119.23 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-kind (69 of 190) done in 286.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/ATOM/regtest-2 (100 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nonortho graphite.inp -0.195249325174E+02 OK ( 5.81 sec) graphite2.inp -0.197272966904E+02 OK ( 7.28 sec) graphite3.inp -0.195249325174E+02 OK ( 5.83 sec) graphite-stm.inp - OK ( 72.34 sec) graphite-lumo.inp -15.517030 OK ( 15.32 sec) graph_b111.inp 2.15956187930E+01 OK ( 131.96 sec) graph_b111_gapw.inp 1.70660769659E+01 OK ( 193.24 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nonortho (59 of 190) done in 436.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-lrigpw (101 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359914 OK ( 104.19 sec) almo-md-full-x-then-scf.inp -136.986095054991722 OK ( 145.21 sec) almo-md-no-aspc.inp -136.473484272129724 OK ( 53.84 sec) xalmo-scf-md.inp -136.705599283542313 OK ( 106.73 sec) almo-md.inp -136.622582484212330 OK ( 60.74 sec) almo-md-wannier.inp -136.473478973446618 OK ( 37.33 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-almo-md (56 of 190) done in 512.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-lrigpw-2 (102 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.78 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.83 sec) nh3-meta-ref.inp - OK ( 0.48 sec) nh3-meta-ref2.inp - OK ( 0.16 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.90 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.42 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.38 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.47 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.40 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.51 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 2.51 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.12 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.36 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.35 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.36 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.34 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.12 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.33 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.33 sec) loop.inp -0.110975214201E+01 OK ( 1.02 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.26 sec) cyhex.inp 0.334467445119E-01 OK ( 0.31 sec) cycbut.inp 0.146699955633E+00 OK ( 0.32 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.13 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.14 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.14 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.15 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.14 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.16 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.28 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.18 sec) acn_respa.inp -0.161228239673E+00 OK ( 2.35 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.29 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.52 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.30 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.29 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.26 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.41 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.36 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.31 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.28 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.85 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.93 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 1.97 sec) nh3-meta-walks_2r.inp 0.146633526513E-01 OK ( 1.87 sec) H2O-meta-combine.inp 0.104348759338E-02 OK ( 0.33 sec) lewis.inp -25.423499443424976 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-4 (95 of 190) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sym-3 (103 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.47 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.39 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 ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-excl-R (97 of 190) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-6-4 (104 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 34.17 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832578 OK ( 33.28 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 6.37 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057247 OK ( 5.71 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241284 OK ( 1.47 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730229 OK ( 9.07 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 3.83 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835447 OK ( 24.57 sec) CH_GV09_1.0.inp -4.43307760723388 OK ( 45.93 sec) H2O_GV09_1.0.inp -13.36025091212543 OK ( 45.76 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-hole-funct (79 of 190) done in 216.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/LIBTEST (105 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.38 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 ( 0.36 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 ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-excl-G (99 of 190) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-5-vib (106 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 2.60 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 77.74 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 19.65 sec) H2O_md_polar.inp 0.635494006655 OK ( 194.26 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.28 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.26 sec) h2o_LRraman_LRI.inp 0.004262546569 OK ( 7.11 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-polar (70 of 190) done in 306.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sym-4 (107 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 3.50 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 9.76 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 6.74 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 22.15 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 3.21 sec) c2h2_list-1.inp 0.287950E+03 OK ( 14.25 sec) no_list-1.inp 0.111932E+04 OK ( 13.80 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 17.18 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 19.48 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 10.41 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 8.63 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 6.75 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 22.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nmr-4 (84 of 190) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sym-2 (108 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 3.10 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 5.22 sec) JAC_distr.inp -0.123353543684E+03 OK ( 46.52 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 1.38 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.39 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 3.61 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.88 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 4.79 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 2.01 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.40 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.20 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.45 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.40 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.86 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 5.29 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 5.19 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 5.36 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 5.17 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 5.09 sec) cubane_15.inp 0.1143720633 OK ( 2.24 sec) cubane_0.inp 0.1143720633 OK ( 2.35 sec) cf_genpot_debug.inp - OK ( 0.69 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 8.16 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 5.32 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.90 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.12 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.12 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.12 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 1.22 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 1.26 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 1.20 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 1.21 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-6 (87 of 190) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gapw-3 (109 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.06 sec) c_27_Cementite.inp - OK ( 0.15 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.12 sec) c_27_CrB.inp - OK ( 0.05 sec) c_27_Cu3Sb.inp - OK ( 0.05 sec) c_27_CuSbS2.inp - OK ( 0.08 sec) c_27_CuTe.inp - OK ( 0.03 sec) c_27_Fe2C.inp - OK ( 0.06 sec) c_27_FeB.inp - OK ( 0.07 sec) c_27_FeS2.inp - OK ( 0.05 sec) c_27_Ga3Pt5.inp - OK ( 0.07 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.08 sec) c_27_MgB2C2.inp - OK ( 0.31 sec) c_27_MgB4.inp - OK ( 0.16 sec) c_27_MnP.inp - OK ( 0.06 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.06 sec) c_27_PtSn4.inp - OK ( 0.05 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.10 sec) c_27_Sb2S3.inp - OK ( 0.11 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.04 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.19 sec) c_27_TiS2.inp - OK ( 0.05 sec) c_27_TlF.inp - OK ( 0.02 sec) c_28_aHg.inp - OK ( 0.02 sec) c_28_arsenic.inp - OK ( 0.02 sec) c_28_bPo.inp - OK ( 0.02 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.10 sec) c_28_CoU.inp - OK ( 0.05 sec) c_28_CuPt.inp - OK ( 0.03 sec) c_28_Ga4Ni.inp - OK ( 0.13 sec) c_28_NH3.inp - OK ( 0.13 sec) c_28_NiSSb.inp - OK ( 0.08 sec) c_29_Al12W.inp - OK ( 0.09 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.37 sec) c_29_SC16.inp - OK ( 0.08 sec) c_29_skutterudite.inp - OK ( 0.11 sec) c_2_aPu.inp - OK ( 0.14 sec) c_2_Cf.inp - OK ( 0.04 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.31 sec) c_31_AsCu3S4.inp - OK ( 0.05 sec) c_31_C3Pu2.inp - OK ( 0.14 sec) c_31_cl16.inp - OK ( 0.07 sec) c_31_Cu5Zn8.inp - OK ( 0.18 sec) c_31_Fe4C.inp - OK ( 0.05 sec) c_31_MgAgAs.inp - OK ( 0.03 sec) c_31_MgSnCu4.inp - OK ( 0.05 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.05 sec) c_31_zincblende.inp - OK ( 0.03 sec) c_32_Ag2O.inp - OK ( 0.05 sec) c_32_aPo.inp - OK ( 0.02 sec) c_32_aReO3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sym-3 (103 of 190) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sym-5 (110 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.65 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_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.14 sec) F_2.inp -24.171954774816 OK ( 0.14 sec) F_3.inp -24.171954774816 OK ( 0.14 sec) F_4.inp -23.517790822115 OK ( 0.10 sec) F_5.inp -23.437623684262 OK ( 0.09 sec) U.inp -25598.253318868767 OK ( 14.03 sec) Ru.inp -15.9518066199 OK ( 6.76 sec) Ru_basis.inp -15.951806619855 OK ( 0.14 sec) Ru_conf.inp -15.9897774741 OK ( 13.43 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 ( 0.09 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 ( 0.05 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 -24.243036046114 OK ( 0.84 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 3762956.0619964967 OK ( 0.36 sec) slater_7.inp -2.8616551305 OK ( 3.55 sec) slater_8.inp -0.1875976021 OK ( 0.08 sec) slater_9.inp -525.7615443522 OK ( 0.54 sec) slater_10.inp -2.841058209720 OK ( 0.02 sec) Hg.inp -19601.624766751076 OK ( 7.96 sec) C.inp -37.799871796427 OK ( 0.65 sec) C_ADMM.inp -37.758721798836 OK ( 0.30 sec) C_tpss.inp -37.801438870459 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/ATOM/regtest-2 (100 of 190) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sym-1 (111 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249670 OK ( 110.87 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 112.14 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272434 OK ( 110.42 sec) si8_noort_broy_wc_direct_ene.inp 555.1771781440 OK ( 111.67 sec) si8_lsd_broy_stm.inp -30.92831595126399 OK ( 68.40 sec) si8_lsd_broy_wc_ene.inp 1440.4655687501 OK ( 56.80 sec) si8_lsd_broy_wc.inp 2032.3788464128 OK ( 55.77 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-6-2 (51 of 190) done in 630.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-4-3 (112 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.36 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.15 sec) c_32_bcc.inp - OK ( 0.02 sec) c_32_bcristobalite.inp - OK ( 0.05 sec) c_32_Ca33Ge.inp - OK ( 0.09 sec) c_32_Ca7Ge.inp - OK ( 0.04 sec) c_32_causterite.inp - OK ( 0.28 sec) c_32_cferrite.inp - OK ( 0.31 sec) c_32_Cr23C6.inp - OK ( 0.30 sec) c_32_Cr3Si.inp - OK ( 0.06 sec) c_32_CsCl.inp - OK ( 0.02 sec) c_32_Cu2Mg.inp - OK ( 0.05 sec) c_32_Cu3Au.inp - OK ( 0.04 sec) c_32_diamond.inp - OK ( 0.04 sec) c_32_F3W3C.inp - OK ( 0.25 sec) c_32_fcc.inp - OK ( 0.02 sec) c_32_ferrite.inp - OK ( 0.13 sec) c_32_fluorite.inp - OK ( 0.03 sec) c_32_Ga4Ni3.inp - OK ( 0.47 sec) c_32_hausterite.inp - OK ( 0.16 sec) c_32_Heusler.inp - OK ( 0.04 sec) c_32_hferrite16.inp - OK ( 0.07 sec) c_32_hferrite54.inp - OK ( 0.27 sec) c_32_La2O3.inp - OK ( 0.05 sec) c_32_NaCl.inp - OK ( 0.02 sec) c_32_NbO.inp - OK ( 0.05 sec) c_32_NiTi2.inp - OK ( 0.19 sec) c_32_Pt3O4.inp - OK ( 0.05 sec) c_32_Sb2Tl7.inp - OK ( 0.12 sec) c_32_Si34.inp - OK ( 0.24 sec) c_32_Si46.inp - OK ( 0.36 sec) c_32_spinel.inp - OK ( 0.12 sec) c_32_UB12.inp - OK ( 0.12 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.05 sec) c_5_AgAuTe4.inp - OK ( 0.06 sec) c_5_AlCl3.inp - OK ( 0.05 sec) c_5_AsCu3S4.inp - OK ( 0.10 sec) c_5_aSe.inp - OK ( 0.25 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.17 sec) c_5_Au5Mn2.inp - OK ( 0.05 sec) c_5_AuTe2.inp - OK ( 0.10 sec) c_5_B2Pd5.inp - OK ( 0.12 sec) c_5_bSe.inp - OK ( 0.11 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.05 sec) c_5_CuO.inp - OK ( 0.05 sec) c_5_FeCaSi2O6.inp - OK ( 0.15 sec) c_5_GeS2.inp - OK ( 0.09 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.06 sec) c_5_NiTi.inp - OK ( 0.04 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.92 sec) c_5_PdSn2.inp - OK ( 0.06 sec) c_5_Pu.inp - OK ( 0.08 sec) c_5_ZrO2.inp - OK ( 0.09 sec) c_7_AgZn.inp - OK ( 0.07 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.14 sec) c_7_FeTiO3.inp - OK ( 0.10 sec) c_7_PdAl.inp - OK ( 0.26 sec) c_8_AlF3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sym-4 (107 of 190) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-1-2 (113 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.03 sec) c_17_rutile.inp - OK ( 0.06 sec) c_17_sCrFe.inp - OK ( 0.31 sec) c_17_SeTl.inp - OK ( 0.04 sec) c_17_Si2U3.inp - OK ( 0.07 sec) c_17_SiU3.inp - OK ( 0.05 sec) c_17_TCC.inp - OK ( 0.08 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.12 sec) c_17_zircon.inp - OK ( 0.11 sec) c_1_AsKSe2.inp - OK ( 0.07 sec) c_1_FeS2.inp - OK ( 0.08 sec) c_21_bainite.inp - OK ( 0.07 sec) c_21_bquartz.inp - OK ( 0.07 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.10 sec) c_22_Al5C3N.inp - OK ( 0.15 sec) c_22_bgraphite.inp - OK ( 0.05 sec) c_22_BN.inp - OK ( 0.05 sec) c_22_moissanite4.inp - OK ( 0.09 sec) c_22_moissanite6.inp - OK ( 0.10 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.08 sec) c_23_Fe2P.inp - OK ( 0.08 sec) c_23_KAgCN2.inp - OK ( 0.16 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.07 sec) c_24_AlCCr2.inp - OK ( 0.08 sec) c_24_AlN3Ti4.inp - OK ( 0.13 sec) c_24_AsTi.inp - OK ( 0.05 sec) c_24_BNk.inp - OK ( 0.04 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.03 sec) c_24_CMo.inp - OK ( 0.11 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.08 sec) c_24_graphite.inp - OK ( 0.04 sec) c_24_hcpA3.inp - OK ( 0.02 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.05 sec) c_24_lavesC14.inp - OK ( 0.06 sec) c_24_lavesC36.inp - OK ( 0.17 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.07 sec) c_24_londsalite.inp - OK ( 0.06 sec) c_24_MoS2.inp - OK ( 0.05 sec) c_24_Na3As.inp - OK ( 0.04 sec) c_24_Ni3Sn.inp - OK ( 0.07 sec) c_24_NiAs.inp - OK ( 0.04 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.07 sec) c_24_W2B5.inp - OK ( 0.14 sec) c_25_AgAuSe.inp - OK ( 0.07 sec) c_25_AlPS4.inp - OK ( 0.07 sec) c_25_BaS3.inp - OK ( 0.09 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.05 sec) c_27_aS.inp - OK ( 0.20 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.43 sec) c_27_CaCl2.inp - OK ( 0.03 sec) c_27_CaTiO3.inp - OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sym-2 (108 of 190) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-1-3 (114 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.31 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.65 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.41 sec) silicon_cluster_4.inp -14.5520435455 OK ( 1.32 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.42 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.67 sec) al2o3.inp -0.281494799779E+03 OK ( 1.93 sec) al2o3-res.inp -0.281518554272E+03 OK ( 6.58 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.78 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.79 sec) nh3_dist.inp -0.609068776607E+00 OK ( 1.02 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 1.21 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.31 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.32 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.35 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.42 sec) NaCl.inp -0.754271873807E+02 OK ( 1.57 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 1.85 sec) water_2_TS.inp -0.0007023080 OK ( 19.73 sec) water_2_TS_CG.inp -0.0034700359 OK ( 44.90 sec) argon.inp -0.0001787063 OK ( 2.78 sec) 2d_pot.inp -0.3565466437 OK ( 0.07 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.87 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.92 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.11 sec) agpt.inp -0.292077327941E+01 OK ( 1.17 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.24 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.09 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-2021-05-14_11-18-31/tests/Fist/regtest-3 (96 of 190) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-rtp-2 (115 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.07 sec) c_8_Fe2P.inp - OK ( 0.09 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.09 sec) c_9_moissanite.inp - OK ( 0.07 sec) c_9_NiS.inp - OK ( 0.06 sec) c_s24_CrCl3.inp - OK ( 0.16 sec) G_C1.inp - OK ( 0.03 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.03 sec) G_C4.inp - OK ( 0.03 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.03 sec) G_C5.inp - OK ( 0.03 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.03 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.03 sec) G_C7.inp - OK ( 0.03 sec) G_C7v.inp - OK ( 0.03 sec) G_C8h.inp - OK ( 0.03 sec) G_C8.inp - OK ( 0.03 sec) G_C8v.inp - OK ( 0.03 sec) G_Ci.inp - OK ( 0.03 sec) G_Cinfv.inp - OK ( 0.02 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 ( 0.02 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.03 sec) G_D5h.inp - OK ( 0.02 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 ( 0.03 sec) G_D7d.inp - OK ( 0.03 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.02 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 ( 0.02 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 ( 0.02 sec) G_O.inp - OK ( 0.04 sec) G_S4.inp - OK ( 0.03 sec) G_S6.inp - OK ( 0.03 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-2021-05-14_11-18-31/tests/QS/regtest-sym-5 (110 of 190) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-6-3 (116 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.14 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 1.28 sec) c_10_Bi2Te3.inp - OK ( 0.03 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.07 sec) c_10_caswellsiverite.inp - OK ( 0.05 sec) c_10_Fe7W6.inp - OK ( 0.13 sec) c_10_H3Ho.inp - OK ( 0.20 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.09 sec) c_10_Mo2B5.inp - OK ( 0.10 sec) c_10_omega.inp - OK ( 0.03 sec) c_10_WC.inp - OK ( 0.03 sec) c_12_Al2CdS4.inp - OK ( 0.05 sec) c_12_BPO4.inp - OK ( 0.06 sec) c_13_MoNi4.inp - OK ( 0.07 sec) c_13_PdS.inp - OK ( 0.10 sec) c_13_Te4Ti5.inp - OK ( 0.06 sec) c_14_cristaobalite.inp - OK ( 0.08 sec) c_14_keatite.inp - OK ( 0.26 sec) c_14_ST12.inp - OK ( 0.08 sec) c_15_BaS3.inp - OK ( 0.05 sec) c_15_chalcopyrite.inp - OK ( 0.06 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.06 sec) c_17_Al2Cu.inp - OK ( 0.06 sec) c_17_Al3Ti.inp - OK ( 0.04 sec) c_17_Al3Zr.inp - OK ( 0.06 sec) c_17_Al4Ba.inp - OK ( 0.03 sec) c_17_anatase.inp - OK ( 0.05 sec) c_17_aPa.inp - OK ( 0.02 sec) c_17_AsCuSiZr.inp - OK ( 0.06 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.53 sec) c_17_bBeO.inp - OK ( 0.08 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.02 sec) c_17_bU.inp - OK ( 0.11 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.07 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.04 sec) c_17_In2S3.inp - OK ( 0.20 sec) c_17_In.inp - OK ( 0.02 sec) c_17_Ir3Si.inp - OK ( 0.07 sec) c_17_Mn12Th.inp - OK ( 0.12 sec) c_17_Mn3O4.inp - OK ( 0.10 sec) c_17_MoB.inp - OK ( 0.08 sec) c_17_MoSi2.inp - OK ( 0.04 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.09 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sym-1 (111 of 190) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-15 (117 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021754 OK ( 7.96 sec) extrap-2.inp -34.29743946996328 OK ( 9.06 sec) extrap-3.inp -34.29743946992824 OK ( 8.34 sec) extrap-4.inp -23.96820620700135 OK ( 9.32 sec) extrap-5.inp -34.29743946992824 OK ( 8.38 sec) extrap-6.inp -34.29743970376204 OK ( 7.99 sec) extrap-7.inp -24.76638357918683 OK ( 9.83 sec) extrap-8.inp -34.29743792263580 OK ( 7.00 sec) extrap-9.inp -34.29743942804505 OK ( 9.98 sec) extrap-10.inp -34.29743946992824 OK ( 8.71 sec) extrap-1-far.inp -34.03789069166126 OK ( 7.69 sec) extrap-2-far.inp -34.03789067208657 OK ( 7.22 sec) extrap-3-far.inp -34.03789067213824 OK ( 7.53 sec) extrap-4-far.inp -34.03789067214150 OK ( 7.87 sec) extrap-5-far.inp -34.03789067213824 OK ( 7.70 sec) extrap-6-far.inp -34.03789055570316 OK ( 8.16 sec) extrap-7-far.inp -34.03789064672532 OK ( 9.43 sec) extrap-8-far.inp -34.03789067213739 OK ( 7.59 sec) extrap-9-far.inp -34.03789088339508 OK ( 10.56 sec) extrap-10-far.inp -34.03789067213824 OK ( 7.33 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-md-extrap (91 of 190) done in 177.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-dm-ls-scf-2 (118 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.28 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 86.36 sec) deca_cg.inp -0.710872118265616 OK ( 1.75 sec) deca_sc.inp -0.252779471272459 OK ( 3.55 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.14 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.35 sec) nacl_cg.inp -160.303854183949824 OK ( 10.31 sec) nacl_sc.inp -160.303854183861290 OK ( 22.97 sec) quartz_cg.inp 0.110910625643E+02 OK ( 34.58 sec) quartz_sc.inp 0.110910625668E+02 OK ( 34.31 sec) flibe.inp -0.117512040363E+01 OK ( 0.39 sec) fli_small1.inp 1.310083443876858 OK ( 0.10 sec) fli_small2.inp -0.280532103030175 OK ( 0.09 sec) fli_small3.inp -0.204261021617205 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-pol (86 of 190) done in 202.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-4-2 (119 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/LIBTEST test_01.inp - OK ( 10.01 sec) test_02.inp - OK ( 5.91 sec) test_pw.inp - OK ( 0.92 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 0.01 sec) test_pw_05.inp - OK ( 0.03 sec) test_cp_fm_gemm_01.inp - OK ( 1.68 sec) test_cp_fm_gemm_02.inp - OK ( 1.16 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.11 sec) dbcsr_multistack.inp - OK ( 0.52 sec) dbcsr_types.inp - OK ( 0.47 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 1.82 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 1.70 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 1.65 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 1.62 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 1.52 sec) dbcsr_types_01.inp 272584373.29241341 OK ( 0.45 sec) dbcsr_types_02.inp 272584373.29241341 OK ( 0.47 sec) dbcsr_types_03.inp 272584373.29241341 OK ( 0.47 sec) dbcsr_types_04.inp 272584373.29241341 OK ( 0.45 sec) dbcsr_types_05.inp 272584373.29241341 OK ( 0.43 sec) dbcsr_io_1.inp - OK ( 0.13 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 10.31 sec) test_eri_mme_accuracy.inp - OK ( 4.92 sec) test_eri_mme_accuracy_longrange.inp - OK ( 4.99 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 4.72 sec) test_eri_mme_performance.inp - OK ( 5.76 sec) test_minimax.inp - OK ( 0.78 sec) test_shg_integrals_01.inp - OK ( 5.65 sec) test_shg_integrals_02.inp - OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/LIBTEST (105 of 190) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/DFTB/regtest-nonscc (120 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 21.47 sec) MC_QS_restart.inp -51.34909000 OK ( 25.43 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 3.03 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.81 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.89 sec) canonical.inp 0.55333815 OK ( 0.23 sec) canonical_bias.inp 0.38566238 OK ( 0.82 sec) virial.inp -.723498E+03 OK ( 0.91 sec) hmc.inp -2.49775342 OK ( 44.79 sec) MC_QS_cluster.inp -123.50714373283492 OK ( 188.29 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/MC/regtest (80 of 190) done in 297.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-2 (121 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414041 OK ( 4.99 sec) H2O-gapw-all.inp -75.88129901177527 OK ( 6.22 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 1.69 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 1.73 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 1.72 sec) H2O-gapwxc-gth.inp -17.16421780562356 OK ( 15.89 sec) H2S-gapw.inp -11.26886317831748 OK ( 4.67 sec) HF_gapw_all_LB.inp -98.78814781393606 OK ( 5.71 sec) OF_gapw_all_lsd_LB.inp -174.10093735008505 OK ( 14.21 sec) H-gapw-all.inp -0.49303180665610 OK ( 2.75 sec) He2-all.inp -5.00398521082518 OK ( 3.02 sec) He2-all-md.inp -5.02915069972226 OK ( 18.23 sec) H2O-gapw-gth-pvh.inp -17.16034506414041 OK ( 5.10 sec) H2O-gapw-all_noortho.inp -75.88145710711736 OK ( 9.55 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 2.65 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 2.62 sec) Be_GAPW.inp -14.78558413889380 OK ( 2.35 sec) Na_atom.inp -154.80563563674090 OK ( 21.87 sec) h2o_dist.inp -17.10541211310300 OK ( 10.29 sec) H2S-gapw-gop.inp -11.25667348799453 OK ( 13.34 sec) H2S-gapw-ot.inp -11.03318649928881 OK ( 4.57 sec) H2S-gapw-gop-ot.inp -11.25777225805306 OK ( 13.65 sec) xrd.inp - OK ( 5.38 sec) HF_gapw_TPSS.inp -100.48684877592322 OK ( 322.91 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gapw (63 of 190) done in 506.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest-4 (122 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 24.93 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 39.99 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 30.24 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 20.43 sec) H2Om.inp -75.90112324269242 OK ( 50.71 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-epr-1 (94 of 190) done in 170.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nmr-5 (123 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 5.44 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 5.13 sec) water_3_dist.inp -0.146090953012E-03 OK ( 5.31 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.66 sec) water_hbonds_dist.inp 0.757996144599E-04 OK ( 5.42 sec) ethene.inp 0.300193181240E-02 OK ( 0.53 sec) butane.inp 0.465913117368E-01 OK ( 2.33 sec) deca_ala.inp -0.103615090453E+01 OK ( 3.02 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.85 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 1.09 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.88 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.84 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.86 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.88 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.74 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.30 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.92 sec) h2po4.inp -0.793833783008E+01 OK ( 1.64 sec) multi_psf.inp -0.379512460146E+01 OK ( 3.90 sec) multi_frag.inp -0.417322869047E+01 OK ( 8.13 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 7.21 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.18 sec) water_intern.inp 0.326709021725E-02 OK ( 0.09 sec) argon_msst.inp 0.400621469681E+03 OK ( 0.23 sec) argon_msst_damped.inp 0.393987889379E+03 OK ( 0.23 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-2021-05-14_11-18-31/tests/Fist/regtest-1-2 (113 of 190) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-shell-pol (124 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-almo-1 almo-x.inp -137.653122943851059 OK ( 24.79 sec) almo-guess.inp -137.653042892989589 OK ( 68.48 sec) almo-scf.inp -137.652214083398349 OK ( 71.33 sec) almo-d.inp -85.963944793078497 OK ( 93.04 sec) almo-fullx.inp -137.653899517159829 OK ( 31.40 sec) almo-fullx-then-scf.inp -137.653043387279240 OK ( 51.78 sec) almo-then-wannier.inp -137.653091045566214 OK ( 32.23 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-almo-1 (74 of 190) done in 377.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-stress (125 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861264 OK ( 12.68 sec) H2O-field-gopt-lsd.inp -16.84348812829919 OK ( 21.23 sec) H2O-field.inp -15.90320150373304 OK ( 2.94 sec) H2O-field-lsd.inp -15.92914916395205 OK ( 5.49 sec) HF-field.inp -24.70767796237135 OK ( 39.20 sec) HF-field-gopt.inp -24.70292863028877 OK ( 111.12 sec) HF-field-debug.inp - OK ( 210.83 sec) HF-dfilter-debug.inp - OK ( 85.48 sec) HF-dfield-gopt.inp -24.70417205608726 OK ( 82.08 sec) HF-dfield.inp -24.70404339826435 OK ( 39.49 sec) HF-dfield-debug.inp - OK ( 136.74 sec) HF-loc-field.inp -24.70412191165770 OK ( 44.52 sec) HF-loc-field-gopt.inp -24.72100063320899 OK ( 129.24 sec) HF-loc-field-debug.inp - OK ( 108.19 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-p-efield (25 of 190) done in 1036.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-hirshfeld (126 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.53 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.52 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.58 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.56 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.53 sec) metadyn6.inp -0.190599068491E-03 OK ( 0.53 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.53 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.53 sec) fixed_points.inp 17.200199874623511 OK ( 0.02 sec) mtd_test0.inp -0.752844452933E-02 OK ( 9.94 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 10.10 sec) mtd_test0_cuthill.inp -0.876148634759E-02 OK ( 10.26 sec) mtd_test0_hillslow.inp -0.975271933340E-02 OK ( 10.23 sec) mtd_test0_cuthillslow.inp -0.980794744894E-02 OK ( 10.24 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-15 (117 of 190) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-image (127 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977805 OK ( 1.25 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 4.78 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 4.78 sec) ace_ala_nme_pm6_03.inp -67.527159993648183 OK ( 4.84 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 1.76 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 1.80 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 1.82 sec) ace_ala_nme_pm6_07.inp -67.527158934419731 OK ( 4.66 sec) ace_ala_nme_pm6_08.inp -67.527158510791878 OK ( 5.00 sec) ace_ala_nme_pm6_09.inp -67.527158510791878 OK ( 4.83 sec) ace_ala_nme_pm6_10.inp -67.527164714463197 OK ( 1.76 sec) ace_ala_nme_pm6_11.inp -67.527159837474528 OK ( 1.78 sec) ace_ala_nme_pm6_12.inp -67.527159837474528 OK ( 1.80 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.81 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 1.14 sec) H2O-32-dftb-ls-6.inp -65.156509160977805 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-dm-ls-scf-2 (118 of 190) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/NEB/regtest-4 (128 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest-4 4ring1.inp -596.99320476591663 OK ( 3.29 sec) 4ring2.inp -596.99253712559710 OK ( 3.32 sec) 5ring1.inp -747.21035426294986 OK ( 3.22 sec) 5ring2.inp -747.21035426294895 OK ( 3.18 sec) 5ring3.inp -747.20965558444448 OK ( 3.24 sec) 6ring1.inp -896.90110401254856 OK ( 3.11 sec) 6ring2.inp -896.90118006227169 OK ( 3.13 sec) 6ring3.inp -896.90058084918189 OK ( 3.13 sec) 6ring4.inp -896.90057395774329 OK ( 3.17 sec) 6ring5.inp -896.90289247651162 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest-4 (122 of 190) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-meta (129 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.10 sec) ch2o-2.inp -5.82159061359820 OK ( 0.14 sec) ch2o-3.inp -5.81373413468792 OK ( 0.17 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 ( 0.04 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969307 OK ( 0.14 sec) h2o-32_1.inp -131.08636939008761 OK ( 1.69 sec) h2o-32_2.inp -131.07999691054357 OK ( 1.69 sec) h2o-32_3.inp -131.07520911566399 OK ( 1.09 sec) h2o-32_4.inp -131.07520911521169 OK ( 8.31 sec) MoS.inp -2.99616182900092 OK ( 1.19 sec) n2.inp -4.86560729572791 OK ( 0.90 sec) s2.inp -4.83731808711857 OK ( 0.17 sec) ch2o_atprop.inp -5.81281420275334 OK ( 0.09 sec) MoS_atprop.inp -2.99616182900092 OK ( 1.17 sec) h2o-32_atprop.inp -131.08636939008761 OK ( 1.67 sec) co2_1.inp -8.55586246566686 OK ( 0.06 sec) co2_2.inp -8.55586246566685 OK ( 0.06 sec) co2_3.inp -8.55586246566685 OK ( 0.06 sec) si_kp1.inp -10.06358203475393 OK ( 1.27 sec) si_kp2.inp - OK ( 14.77 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/DFTB/regtest-nonscc (120 of 190) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ot-refine-2 (130 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.71 sec) TNF2_OPLS.inp -0.0322667243 OK ( 1.17 sec) H+.inp 0.016349647995117 OK ( 1.98 sec) ef.inp 0.000237442973528 OK ( 0.05 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.61 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.20 sec) multipole_charge.inp -15.287642442896619 OK ( 0.14 sec) multipole_charge_check.inp -15.287641646632435 OK ( 0.10 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.02 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 ( 0.02 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 ( 0.03 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 3.02 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 4.81 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 3.44 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 8.95 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 5.13 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 4.60 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 25.61 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104788 OK ( 17.87 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.59 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 2.01 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-1-3 (114 of 190) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-2-1 (131 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 3.89 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 5.89 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 4.39 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 4.13 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 4.00 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 4.51 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 2.38 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 4.00 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 1.88 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 6.80 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 8.92 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 8.66 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 8.32 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 3.81 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468160 OK ( 16.36 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-rtp-2 (115 of 190) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-dft-vdw-corr-1 (132 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137045 OK ( 8.04 sec) C4H10-qmmm-gauss-1.inp -27.99615935897714 OK ( 3.97 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 3.94 sec) C4H10-qmmm-gauss-3.inp -16.28646466174792 OK ( 7.96 sec) C4H10-qmmm-gauss-4.inp -14.20640099562943 OK ( 7.98 sec) C4H10-qmmm-gauss-5.inp -14.20640099562942 OK ( 7.87 sec) C4H10-qmmm-gauss-6.inp -14.20640099562937 OK ( 7.86 sec) C4H10-qmmm-gauss-7.inp -14.93841856836995 OK ( 7.58 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 3.88 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 4.99 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 11.91 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 13.14 sec) sio2-qmmm-gauss-1.inp -487.25602648630132 OK ( 10.97 sec) sio2-qmmm-gauss-2.inp -487.31898448582217 OK ( 10.80 sec) sio2-qmmm-gauss-3.inp -488.02714102063823 OK ( 6.00 sec) constr.inp -28.2314151411 OK ( 25.24 sec) C4H10-qmmm-gauss-12.inp -14.20640099562937 OK ( 8.03 sec) constr_hb_mm.inp -30.72831524249530 OK ( 17.94 sec) constr_hb_qm.inp -30.55019251858206 OK ( 17.73 sec) water_3_dist.inp -0.171314409828E+02 OK ( 4.80 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-3 (98 of 190) done in 200.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/DFTB/regtest (133 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.33 sec) wat_freq_norot.inp 1736.710173 OK ( 0.33 sec) wat_freq_freeze.inp -37.593284 OK ( 0.17 sec) wat_mode_sel.inp - OK ( 0.16 sec) wat_mode_sel_range.inp - OK ( 0.16 sec) wat_md_vib_init.inp 167.335749 OK ( 0.12 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.59 sec) N3dye_geoopt.inp 0.5616272352 OK ( 88.01 sec) N3dye_vib_bfgs.inp 1503.827969 OK ( 20.40 sec) N3dye_vib_bfgs2.inp 1721.151830 OK ( 7.11 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 7.74 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 7.04 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 1.04 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 6.99 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-5-vib (106 of 190) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/xTB/regtest (134 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041131 OK ( 10.75 sec) H2-big-2.inp -27.808422055528261 OK ( 10.29 sec) H2-big-3.inp -27.808586398678809 OK ( 10.68 sec) H2-big-4.inp -27.808505168773817 OK ( 10.53 sec) H2-big-5.inp -18.233645147453590 OK ( 3.95 sec) H2-big-6.inp -18.233645147453590 OK ( 3.65 sec) H2-big-7.inp -27.808422055041131 OK ( 19.96 sec) H2-big-8.inp -27.808422055041131 OK ( 14.41 sec) H2-big-9.inp -27.808395635731465 OK ( 10.28 sec) H2-big-10.inp -27.861568575032102 OK ( 48.19 sec) H2-big-11.inp -27.861590167547892 OK ( 94.72 sec) H2-big-12.inp -27.808422055041131 OK ( 10.52 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 4.52 sec) H2-big-nimages.inp -27.808422055041131 OK ( 10.59 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.89 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537362 OK ( 3.65 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-dm-ls-scf-1 (90 of 190) done in 277.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-4-1 (135 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842983 OK ( 28.98 sec) H2O-meta.inp -17.16168353866057 OK ( 28.09 sec) H2O-meta_res0.inp -17.16173774136890 OK ( 12.00 sec) H2O-meta_res1.inp -17.16200759021128 OK ( 6.97 sec) H2O-meta_res2.inp -17.16019189141385 OK ( 18.29 sec) H2O-meta_res3.inp -17.16211383662708 OK ( 18.21 sec) H2O-tpss.inp -34.47564039700949 OK ( 19.07 sec) H2O-tpss_new.inp -34.47564039700949 OK ( 17.45 sec) farming.inp - OK ( 19.58 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 30.90 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 16.84 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 17.93 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-2-2 (93 of 190) done in 240.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-4 (136 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669215 OK ( 1.57 sec) h2o_ot_chol_diis_1.inp -17.13847256795213 OK ( 1.93 sec) h2o_ot_lwdn_1.inp -17.09607220197869 OK ( 1.54 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 1.93 sec) o2_ot_chol_1.inp -31.70785812512629 OK ( 1.92 sec) o2_ot_chol_diis_1.inp -31.82229826058806 OK ( 2.42 sec) o2_ot_lwdn_1.inp -31.70373819277468 OK ( 1.94 sec) o2_ot_lwdn_diis_1.inp -31.81621403029270 OK ( 2.46 sec) h2o_ot_precond_2.inp -15.99989407904089 OK ( 0.46 sec) h2o_ot_precond_3.inp -15.99989407904089 OK ( 0.47 sec) h2o_ot_precond_5.inp -15.99918948167220 OK ( 0.54 sec) h2o_ot_precond_6.inp -15.99918948167220 OK ( 0.53 sec) h2o_ot_precond_7.inp -15.97103079420189 OK ( 0.54 sec) h2o_ot_precond_8.inp -15.97103079420189 OK ( 0.55 sec) h2o_ot_precond_10.inp -16.03148125390909 OK ( 0.55 sec) h2o_ot_precond_11.inp -16.03148125390909 OK ( 0.52 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.76 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.81 sec) no_ot_precond_5.inp -24.52785846600640 OK ( 0.94 sec) no_ot_precond_6.inp -24.52785846600640 OK ( 0.90 sec) no_ot_precond_7.inp -24.50843741735970 OK ( 0.92 sec) no_ot_precond_8.inp -24.50843741735970 OK ( 0.98 sec) no_ot_precond_10.inp -24.51330398781535 OK ( 0.89 sec) no_ot_precond_11.inp -24.51330398781535 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ot-refine-2 (130 of 190) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-1-1 (137 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.13 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.14 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.13 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 0.13 sec) epc_1.inp -4.07357205844602 OK ( 0.23 sec) epc_2.inp -4.07355023693330 OK ( 0.10 sec) epc_3.inp -4.10500910796088 OK ( 0.23 sec) epc_4.inp -4.07358020377115 OK ( 0.36 sec) fdeb_1.inp - OK ( 1.68 sec) fdeb_2.inp - OK ( 1.69 sec) fdeb_3.inp - OK ( 1.08 sec) fdeb_4.inp - OK ( 2.48 sec) fdeb_5.inp - OK ( 1.07 sec) fdeb_6.inp - OK ( 2.56 sec) fdeb_7.inp - OK ( 4.18 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/DFTB/regtest (133 of 190) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-chi-1 (138 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.25 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.26 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.25 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.24 sec) epc_1.inp -5.77019903377017 OK ( 0.34 sec) epc_2.inp -5.77017237051011 OK ( 0.22 sec) epc_3.inp -5.77019903377017 OK ( 0.33 sec) epc_4.inp -5.77021119370205 OK ( 0.48 sec) fdeb_1.inp - OK ( 2.04 sec) fdeb_2.inp - OK ( 1.94 sec) fdeb_3.inp - OK ( 1.32 sec) fdeb_4.inp - OK ( 2.79 sec) fdeb_5.inp - OK ( 1.33 sec) fdeb_6.inp - OK ( 2.78 sec) fdeb_7.inp - OK ( 4.48 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/xTB/regtest (134 of 190) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-14 (139 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 10.06 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 10.27 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 3.93 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 22.30 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 22.33 sec) o2-gapw-uks-4.inp 0.766293E+03 OK ( 8.82 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nmr-5 (123 of 190) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-10 (140 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615065 OK ( 9.50 sec) HeH-cdft-newton-fd1.inp -2.432124886688581 OK ( 35.83 sec) HeH-cdft-md-newton-1-1.inp -2.438122049315518 OK ( 19.96 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661478579 OK ( 26.72 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478579 OK ( 26.87 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301784 OK ( 26.46 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-4-3 (112 of 190) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ot-refine (141 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 1.69 sec) htest_2.inp -17.14603641519601 OK ( 1.80 sec) htest_3.inp -17.14603641519601 OK ( 1.90 sec) htest_4.inp -17.14603641519601 OK ( 1.72 sec) htest_5.inp -17.14603641519601 OK ( 1.84 sec) htest_6.inp -17.14603641519601 OK ( 2.45 sec) htest_7.inp -17.13771713041176 OK ( 2.42 sec) htest_8.inp -17.13771713041176 OK ( 2.39 sec) htest_9.inp -17.13771713041176 OK ( 3.21 sec) hlsd_1.inp -16.81101156813313 OK ( 3.56 sec) hlsd_2.inp -16.81101156813313 OK ( 4.91 sec) hlsd_3.inp -16.81101156813313 OK ( 3.57 sec) hlsd_4.inp -16.81101156813313 OK ( 3.45 sec) hlsd_5.inp -16.81101156813313 OK ( 4.30 sec) hlsd_6.inp -16.80070757658132 OK ( 4.97 sec) hlsd_7.inp -16.80070757658132 OK ( 4.71 sec) hlsd_8.inp -16.80070757658132 OK ( 6.11 sec) hlsd_9.inp -16.80070757658132 OK ( 5.71 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-hirshfeld (126 of 190) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-1 (142 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.66 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 1.32 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.63 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.19 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.22 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.21 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.23 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.21 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.66 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.23 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.66 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.24 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.24 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.64 sec) water_IPBV.inp -0.774426618559E+01 OK ( 1.62 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 1.47 sec) sod.inp 0.119421504330E+02 OK ( 0.30 sec) sod2.inp 0.119421504330E+02 OK ( 0.32 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 2.27 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 2.21 sec) nacl_wat.inp -0.911029622425E+01 OK ( 6.92 sec) H2O-ST_debug.inp 0.000001981839 OK ( 16.48 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.91 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.90 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 20.70 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 20.63 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 3.46 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-2 (121 of 190) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/SE/regtest_2 (143 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260920 OK ( 7.28 sec) 2gly_IT-NEB-CV.inp -1.78745287532426 OK ( 10.22 sec) 2gly_IT-NEB-CV-res.inp -1.79824935523049 OK ( 4.44 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294831325 OK ( 20.63 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84444346893628 OK ( 18.52 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/NEB/regtest-4 (128 of 190) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gapw-2 (144 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.35 sec) pot_input.inp 0.427871243040E-01 OK ( 0.08 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.11 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.10 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.10 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.10 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.10 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.10 sec) gmax.inp -0.108299222629E+01 OK ( 0.21 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.17 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.62 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.65 sec) argon.inp -0.211229963864E+00 OK ( 1.27 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.16 sec) water_1.inp 0.374760458659E-02 OK ( 2.31 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.28 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.28 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.27 sec) water_2.inp 0.268336530288E-02 OK ( 2.25 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-1-1 (137 of 190) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-2-erf (145 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615065 OK ( 9.67 sec) HeH-cdft-newton-fd1backward.inp -2.80099069887110 OK ( 9.09 sec) HeH-cdft-newton-fd2.inp -2.71319408757815 OK ( 11.76 sec) HeH-cdft-newton-fd1central.inp -2.76357351234437 OK ( 11.37 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852458990857 OK ( 32.40 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516502 OK ( 6.42 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811928107 OK ( 40.91 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-4-2 (119 of 190) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-md-lgvregion (146 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.31 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.73 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.44 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.56 sec) argon-gle_r.inp -0.170320310332E+00 OK ( 1.64 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 8.18 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 ( 0.12 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-14 (139 of 190) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-2-swave (147 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.20 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.23 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.19 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.22 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.26 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.21 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.84 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.83 sec) nh3-meta-2.inp 0.646119453300E-02 OK ( 1.87 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.86 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 3.56 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 2.45 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 2.46 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.46 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 2.35 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 2.29 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-10 (140 of 190) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-8 (148 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.39 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.50 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.40 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.36 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.17 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.39 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.20 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.36 sec) Si_tersoff_qmmm.inp -3418.06809308972379 OK ( 14.23 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/SE/regtest_2 (143 of 190) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-2 (149 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134670 OK ( 204.40 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041633 OK ( 85.59 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ps-implicit-2-3 (92 of 190) done in 292.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-almo-eda (150 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731284881 OK ( 44.74 sec) H2_tz2p_lri_diag.inp -1.05776908391374 OK ( 14.49 sec) H2_tz2p_lri_ot.inp -1.10263848157999 OK ( 13.61 sec) O2_opt_lribas.inp 0.0001055025 OK ( 17.10 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 16.71 sec) O2_debug_ints.inp - OK ( 13.99 sec) H2O_lri_stress.inp -17.14960221355626 OK ( 10.36 sec) H2O_lri_inv_autoselect.inp -17.14529622380672 OK ( 5.05 sec) H2O_lri_shg.inp -10.25090613732516 OK ( 7.70 sec) H2O_lri_molopt.inp -17.16068959918264 OK ( 56.49 sec) H2O_lri_ppl.inp 0.00096169 OK ( 53.96 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-lrigpw (101 of 190) done in 260.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-gauss (151 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 9.21 sec) crys_per_qmmm_anal.inp -0.03306937253919 OK ( 8.79 sec) crys_per_qmmm_spln.inp -0.03306936689195 OK ( 9.17 sec) crys_per_qmmm_none.inp -0.08375440741161 OK ( 5.71 sec) acn-qmmm-re.inp -14.78512402428042 OK ( 3.71 sec) acn-conn-1.inp -291.88277950555323 OK ( 12.16 sec) wat_nacl.inp -16.691503876246991 OK ( 12.28 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-4 (136 of 190) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest-3-3 (152 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 11.21 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 11.15 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 18.05 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 17.78 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-chi-1 (138 of 190) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-epr-2 (153 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/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 ( 0.02 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-gauss (151 of 190) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ot-1-vib (154 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796693 OK ( 1.03 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196072 OK ( 1.08 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 1.09 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633919 OK ( 1.06 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 1.08 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 1.10 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 1.12 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178601 OK ( 1.11 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126082 OK ( 1.11 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165068 OK ( 1.11 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555362 OK ( 1.15 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093564 OK ( 1.29 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139048 OK ( 1.63 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 4.62 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146547 OK ( 4.51 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382167 OK ( 4.89 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 6.51 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-2-erf (145 of 190) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-all-electron (155 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gapw-1 CO.inp -110.24233125201201 OK ( 1.99 sec) CO_xastphh.inp -100.25171072116297 OK ( 4.38 sec) CO_xastphh_r.inp -90.51322995242215 OK ( 9.04 sec) CO_xastpfh.inp -79.09997117400043 OK ( 12.10 sec) CH3SH_xastpfh_overlap.inp -430.51912534155127 OK ( 123.40 sec) CH3SH_xastpfh_list.inp -430.51907934798203 OK ( 34.27 sec) c8_pmix_gapw_all.inp -302.63376739633406 OK ( 88.72 sec) c8_pmix_gapw_all_xashh.inp -297.77088288752816 OK ( 66.11 sec) c8_broy_gapw_all.inp -303.76231051467482 OK ( 17.90 sec) c8_broy_gapw_all_xashh.inp -296.95066303779964 OK ( 174.88 sec) CO_xastpfh_gsot.inp -79.09997113686364 OK ( 13.22 sec) CO_xastpflex.inp -104.77564814878258 OK ( 55.51 sec) CO_xastpflex_c0.3l0.7.inp -96.35064268684204 OK ( 7.41 sec) CO_xastpflex_c0.3.inp -96.24333752598079 OK ( 7.49 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gapw-1 (67 of 190) done in 624.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/FARMING/regtest-1 (156 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130709 OK ( 1.07 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329913 OK ( 1.04 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 1.09 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743670 OK ( 1.13 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 1.10 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724426 OK ( 1.20 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 1.11 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 1.11 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974591 OK ( 1.06 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 1.11 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760651 OK ( 1.13 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 1.17 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 1.26 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 1.34 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 1.59 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 2.10 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799582 OK ( 12.34 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-2-swave (147 of 190) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/FE/regtest-1 (157 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623746 OK ( 4.10 sec) h2o_ot_refine_2.inp -17.09533893327905 OK ( 3.93 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 4.74 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 4.81 sec) o2_ot_refine_1.inp -31.50322326962598 OK ( 6.64 sec) o2_ot_refine_2.inp -31.29867256671332 OK ( 6.58 sec) o2_ot_refine_diis_1.inp -31.68975974949756 OK ( 7.79 sec) o2_ot_refine_diis_2.inp -31.26277230138909 OK ( 7.96 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 9.02 sec) o2_ot_refine_roks.inp -31.23722653728789 OK ( 6.72 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ot-refine (141 of 190) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-9 (158 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976297 OK ( 25.08 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976297 OK ( 27.18 sec) Cu-H2-qmmm-image-2.inp -1.15440438005054 OK ( 25.51 sec) Cu-H2-qmmm-image-3.inp -1.11673069976316 OK ( 41.38 sec) Cu-H2-qmmm-image-4.inp -1.11520145054562 OK ( 8.32 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-image (127 of 190) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ot-refine-3 (159 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615065 OK ( 9.48 sec) HeH-cdft-secant.inp -2.43380161366981 OK ( 13.69 sec) HeH-cdft-broyden-bt1.inp -2.43247404298111 OK ( 23.02 sec) HeH-cdft-broyden-bt2.inp -2.43226496743074 OK ( 22.96 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270792442234 OK ( 16.53 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-4-1 (135 of 190) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-11 (160 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 7.08 sec) G87_2.inp -0.145433971013E+01 OK ( 7.13 sec) G96.inp -0.136974966200E+01 OK ( 7.26 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 7.39 sec) water.inp -0.217671791224E-04 OK ( 3.09 sec) water_vel.inp 0.326955141887E-03 OK ( 3.09 sec) water_2.inp 0.210987116850E-02 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-8 (148 of 190) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-rtp-1 (161 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615065 OK ( 9.44 sec) He+-noconstraint.inp -2.05007934458372 OK ( 1.26 sec) H-noconstraint.inp -0.45734465780296 OK ( 1.40 sec) HeH-cdft-1.inp 1.200733561962 OK ( 1.34 sec) HeH-cdft-2.inp 1.599542796625 OK ( 1.57 sec) HeH-cdft-3.inp 1.415849431284 OK ( 1.39 sec) HeH-cdft-4.inp 1.707100731286 OK ( 1.53 sec) HeH-cdft-9.inp 0.000000000000 OK ( 1.65 sec) HeH-cdft-5.inp 0.1451730892938 OK ( 4.74 sec) HeH-cdft-6.inp 0.1451730892938 OK ( 4.54 sec) HeH-cdft-7.inp 0.1451730892938 OK ( 4.62 sec) HeH-cdft-8.inp 1.415849431284 OK ( 1.40 sec) HeH-cdft-10.inp 0.000000000000 OK ( 1.63 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-2 (149 of 190) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-13 (162 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668718 OK ( 13.41 sec) water-cdft-1.inp 7.980507208154 OK ( 1.92 sec) water-cdft-2.inp 7.980507208154 OK ( 1.99 sec) water-cdft-3.inp 7.980507208154 OK ( 1.90 sec) water-cdft-4.inp 7.980507208154 OK ( 1.98 sec) water-cdft-5.inp 7.980507208154 OK ( 2.00 sec) water-cdft-6.inp 7.980507208154 OK ( 2.01 sec) water-cdft-9.inp 9.993315307080 OK ( 39.22 sec) water-cdft-7.inp 7.895327942825 OK ( 1.90 sec) water-cdft-8.inp 7.980463707323 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-1 (142 of 190) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nmr-3 (163 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880747 OK ( 3.18 sec) wfn_ex2.inp -636.12635360967954 OK ( 2.96 sec) wfn_ex3.inp -636.12635356503495 OK ( 3.35 sec) wfn_ex4.inp -636.12635359101080 OK ( 3.67 sec) H2O-4.inp -636.04298707894452 OK ( 5.01 sec) LiH.inp 1.04528094398E+01 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest-3-3 (152 of 190) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/NEB/regtest-2 (164 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.63 sec) farming-2.inp - OK ( 1.70 sec) farming-3.inp - OK ( 1.67 sec) farming-4.inp - OK ( 1.69 sec) farming-5.inp - OK ( 1.80 sec) farming-6.inp - OK ( 1.47 sec) farming-7.inp - OK ( 1.61 sec) farming-8.inp - OK ( 1.65 sec) farming-9.inp - OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/FARMING/regtest-1 (156 of 190) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-3-1 (165 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 48.47 sec) H2-vib_tc.inp -5.75148845 OK ( 48.23 sec) H2O-2.inp -17.14619644944913 OK ( 4.48 sec) H2O-3.inp -17.14553123442894 OK ( 4.88 sec) H2O-4.inp -17.14677584577026 OK ( 4.91 sec) ZrO.inp -62.20561057734395 OK ( 3.04 sec) Ar-12.inp -21.04251999575907 OK ( 5.58 sec) Ar-13.inp -21.12624107439710 OK ( 5.01 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-2-1 (131 of 190) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-mom-1 (166 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gapw-3 CO.inp -113.27555193628849 OK ( 29.57 sec) CO_xastpxhh.inp -103.60211898341166 OK ( 83.17 sec) CO_xastpval.inp -113.27555193676095 OK ( 4.16 sec) CO_xastpxhh_loclist.inp -89.94440214382449 OK ( 15.14 sec) CO_xes_core1homo0.inp -112.77416154443658 OK ( 39.32 sec) CO_xes_core0.5.inp -103.51266887220292 OK ( 75.80 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gapw-3 (109 of 190) done in 251.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/NEB/regtest-1 (167 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029994 OK ( 8.45 sec) langevin_regions-2.inp -34.29678091854693 OK ( 8.34 sec) langevin_regions-3.inp -34.28350497029994 OK ( 8.23 sec) langevin_regions-4.inp -34.28727330165906 OK ( 8.36 sec) langevin_regions-5.inp -34.36743843099323 OK ( 9.32 sec) langevin_regions-6.inp -34.36335813030993 OK ( 9.19 sec) langevin_regions-7.inp -34.37404120268135 OK ( 9.27 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-md-lgvregion (146 of 190) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-pao-3 (168 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 7.02 sec) NO2-ROKS.inp -203.77833570926882 OK ( 18.39 sec) C-levelshift.inp -37.44694658478152 OK ( 7.33 sec) H2-pbe-restart-run.inp -0.60698327541570 OK ( 34.54 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 6.69 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gapw-2 (144 of 190) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/optimize_input/regtest-1 (169 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 1.09 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.69 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.59 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 1.11 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.78 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.65 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 1.08 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.63 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.57 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.70 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.67 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.71 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-9 (158 of 190) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-spin-spin-1 (170 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.59 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.59 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.59 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.57 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.61 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.58 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.61 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.56 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.63 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.56 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.63 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.62 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-11 (160 of 190) done in 14.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052111406 OK ( 20.97 sec) dftd2_t1.inp -0.00291071418172 OK ( 1.51 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.10 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.11 sec) dftd2_t4.inp -0.02785607360072 OK ( 14.37 sec) dftd3_t1.inp -0.00147685198763 OK ( 1.68 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.20 sec) dftd3_t3.inp -0.00021588485204 OK ( 1.29 sec) dftd3src1.inp -0.02610167828267 OK ( 22.74 sec) dftd3src2.inp -0.01190472610032 OK ( 53.55 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-dft-vdw-corr-1 (132 of 190) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-properties/resp (171 of 190) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nmr-2 (172 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.12 sec) driver.inp 0.1072347063760515E+03 OK ( 0.49 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 0.90 sec) driver-stride.inp 0.1072343388958499E+03 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/optimize_input/regtest-1 (169 of 190) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest-3-1 (173 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 111.72 sec) acid_water_meta.inp -79.84585655596858 OK ( 31.94 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-meta (129 of 190) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-field (174 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555838 OK ( 1.10 sec) H-0.inp -0.319258384771667 OK ( 0.10 sec) H2-0.inp -0.993280881213762 OK ( 0.26 sec) H2.inp -0.037305167769230 OK ( 0.28 sec) H2O-MNDO.inp -12.913048351744978 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SE/regtest-3-1 (173 of 190) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/FE/regtest-3 (175 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 16.62 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 10.73 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 12.18 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-epr-2 (153 of 190) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-optbas (176 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-field efield.inp - OK ( 0.54 sec) dfield.inp - OK ( 0.29 sec) efield_md.inp 0.374760458659E-02 OK ( 2.17 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-field (174 of 190) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-linearscaling (177 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 18.21 sec) check_ex_14.inp 0.005020140884419 OK ( 0.11 sec) test_ex_14.inp 0.005020140884419 OK ( 0.11 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.14 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-2021-05-14_11-18-31/tests/Fist/regtest-13 (162 of 190) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SWARM/regtest-glbopt-1 (178 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 2.63 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683763 OK ( 2.70 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232889 OK ( 3.50 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232889 OK ( 3.69 sec) h2o_ot_refine_3.inp -17.08884672065211 OK ( 1.52 sec) h2o_ot_refine_4.inp -17.11857283464187 OK ( 1.49 sec) o2_ot_refine_3.inp -31.60858514413051 OK ( 2.13 sec) o2_ot_refine_4.inp -31.58768162895350 OK ( 1.99 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.70 sec) h2o_ot_precond_2.inp -16.06790080254974 OK ( 0.51 sec) h2o_ot_precond_3.inp -16.02559849783371 OK ( 0.68 sec) h2o_ot_precond_4.inp -15.85782186391533 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ot-refine-3 (159 of 190) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/TAMC/regtest (179 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775253 OK ( 4.07 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 4.07 sec) 2gly_EB-NEB.inp 49.32408422891447 OK ( 4.04 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/NEB/regtest-1 (167 of 190) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS (180 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 4.66 sec) He_pao_initguess_exp.inp -2.888972913350900 OK ( 2.48 sec) He_pao_initguess_fock.inp -2.888972913350900 OK ( 2.43 sec) He_pao_initguess_rotinv.inp -2.888972913350900 OK ( 2.54 sec) He_pao_initguess_gth.inp -2.888972913350900 OK ( 2.51 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-pao-3 (168 of 190) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/NEB/regtest-3 (181 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604437 OK ( 4.70 sec) 2gly_DIIS-NEB.inp -2.62726002520182 OK ( 3.38 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460276 OK ( 2.49 sec) 2gly_DIIS-SD-2.inp -1.06490775790882 OK ( 3.44 sec) 2gly_DIIS-DNEB.inp -1.91989337360982 OK ( 3.24 sec) 2gly_DIIS-SM.inp 1.75820641299369 OK ( 3.18 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/NEB/regtest-2 (164 of 190) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-lsroks (182 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.39 sec) LJ10_minhop_2.inp -0.28421848E-01 OK ( 0.24 sec) LJ10_mincrawl_1.inp -0.28422127E-01 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/SWARM/regtest-glbopt-1 (178 of 190) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-lrigpw (183 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 3.18 sec) ch4-gapw-issc-2.inp 0.1124123675279293E+01 OK ( 3.42 sec) no-gapw-issc-1.inp 0.2411285287375067E+03 OK ( 4.61 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 2.27 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 3.21 sec) he-polar-1.inp 0.136258E+02 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-spin-spin-1 (170 of 190) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/FE/regtest-2 (184 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 6.46 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 3.11 sec) H2-rtp.inp -0.90223968349591 OK ( 3.94 sec) H2-emd.inp -0.902240019418E+00 OK ( 5.36 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 4.18 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 6.94 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-rtp-1 (161 of 190) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sto (185 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 3.34 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 3.13 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/NEB/regtest-3 (181 of 190) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-dm-ls-scf-4 (186 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664180 OK ( 18.72 sec) c8_broy.inp -43.77621008751342 OK ( 23.00 sec) c8_broy_gop.inp -44.22132785401304 OK ( 42.38 sec) c8_broy_gapw.inp -41.31719460954743 OK ( 37.32 sec) c8_broy_gapw_gop.inp -41.82739236901065 OK ( 69.02 sec) Ne_nlcc_md.inp -70.15254024270335 OK ( 36.12 sec) c8_broy_elpa.inp -43.77621008751342 OK ( 22.59 sec) Ne_GAPW_nlcc_md.inp -70.17028025545592 OK ( 35.34 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-6-4 (104 of 190) done in 289.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-almo-trustr (187 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 14.07 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 13.86 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 14.02 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/FE/regtest-1 (157 of 190) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nlmo (188 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 2.92 sec) w3-filter.inp -51.14051793253207 OK ( 6.23 sec) w3-filter-2.inp -78.30555080313513 OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-linearscaling (177 of 190) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-gal19 (189 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 9.71 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 6.42 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/FE/regtest-3 (175 of 190) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/NNP/regtest-1 (190 of 190) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097658 OK ( 8.30 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-lrigpw (183 of 190) done in 10.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 20.78 sec) he2_bug_disp.inp 0.144732E+03 OK ( 5.34 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nmr-2 (172 of 190) done in 27.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171470 OK ( 4.03 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/Fist/regtest-gal19 (189 of 190) done in 6.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-lsroks O2.inp -31.43642997434290 OK ( 13.04 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-lsroks (182 of 190) done in 14.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 22.56 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 11.11 sec) no-gapw-nics.inp 0.165144E+05 OK ( 4.50 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nmr-3 (163 of 190) done in 40.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 9.61 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/FE/regtest-2 (184 of 190) done in 12.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073058524 OK ( 79.16 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-almo-eda (150 of 190) done in 81.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 2.32 sec) CH3OH_periodic.inp 2.456029 OK ( 2.21 sec) graphite.inp -1.073313 OK ( 11.38 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 2.21 sec) graphite_REPEAT.inp 0.006058 OK ( 11.38 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-properties/resp (171 of 190) done in 33.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615065 OK ( 9.19 sec) HeH-cdft-state-1.inp 0.048406444545 OK ( 12.91 sec) HeH-cdft-state-2-reversed.inp -1.819391902442 OK ( 14.24 sec) HeH-mixed-cdft-reversed-1.inp 616.641603572752 OK ( 2.79 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-cdft-3-1 (165 of 190) done in 42.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845334 OK ( 10.74 sec) opt-1.inp -.46916008E+03 OK ( 12.96 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-optbas (176 of 190) done in 25.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833874569 OK ( 102.13 sec) cu2cl6_m3_std.inp -169.43148332211425 OK ( 102.24 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859060 OK ( 102.24 sec) cu2cl6_m3_clp6cud9.inp -183.76051965978118 OK ( 102.01 sec) o2.inp -31.67129696553653 OK ( 80.63 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-bs (82 of 190) done in 492.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/TAMC/regtest dimer.inp -31.336010780578754 OK ( 25.90 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/TAMC/regtest (179 of 190) done in 28.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 5.94 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 5.28 sec) h2o_pbe_mom_s2.inp -16.85959056543651 OK ( 5.87 sec) h2o_pbe_mom_s3.inp -16.81975343065703 OK ( 5.49 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 6.97 sec) h2o_pbe_mom_t2.inp -16.87080862224982 OK ( 5.99 sec) h2o_pbe_mom_t3.inp -16.82720533371020 OK ( 5.33 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-mom-1 (166 of 190) done in 44.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS C.inp -5.33863059845550 OK ( 27.64 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS (180 of 190) done in 29.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400312 OK ( 50.48 sec) si8_broy_kry.inp -31.06534449843160 OK ( 78.22 sec) si8_broy_kry_r.inp -31.06537126807990 OK ( 145.47 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 27.57 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 30.39 sec) si8_broy_lsd.inp -31.14863007679917 OK ( 97.94 sec) md-01.inp -0.116386167908E+01 OK ( 28.36 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-7 (85 of 190) done in 462.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sto H2O_t1.inp -75.65968909943608 OK ( 22.77 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-sto (185 of 190) done in 24.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 14.01 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 17.83 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 41.60 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-all-electron (155 of 190) done in 76.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137080689 OK ( 56.73 sec) si8_lsd_broy_wc_list.inp 992.1693045983 OK ( 55.87 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824070 OK ( 56.24 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 55.51 sec) c8_kerker.inp -44.11857062837818 OK ( 11.68 sec) c8_pmix.inp -43.56688833744318 OK ( 9.89 sec) c8_pmix_gapw.inp -41.11266625407764 OK ( 14.34 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-6-3 (116 of 190) done in 264.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599873107415 OK ( 49.59 sec) 2H2O_dpa_2.inp -34.38595017670583 OK ( 49.68 sec) 2H2O_dpa_3.inp -34.38555835802239 OK ( 54.34 sec) 2H2O_dpa_4.inp -34.32111656509159 OK ( 43.97 sec) 2H2O_dpa_5.inp -34.38555798097791 OK ( 86.28 sec) 2H2O_dpa_6.inp -34.32111664769639 OK ( 69.98 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-lrigpw-2 (102 of 190) done in 357.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 1.16 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 1.13 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.90 sec) H2_curvy-1.inp -27.808687287777026 OK ( 16.04 sec) H2_curvy-2.inp -27.808687287777040 OK ( 48.06 sec) H2_curvy-3.inp -27.808687287777026 OK ( 16.70 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 2.32 sec) H2O-ewindow-01.inp -17.178459065026118 OK ( 33.52 sec) H2O-dft-ecube.inp -51.496123149381418 OK ( 23.83 sec) H2O-dipole.inp 0.48621123 OK ( 20.49 sec) H2O-restart-write.inp -51.496123149381418 OK ( 19.04 sec) H2O-restart-read.inp -51.496123418414101 OK ( 7.57 sec) H2O-restart-read-curvy.inp -51.496124073690808 OK ( 11.46 sec) H2O-curvy-prop.inp -17.163926787927810 OK ( 21.51 sec) H2O-dftb-tc2-1.inp -65.156509348969848 OK ( 1.13 sec) H2O-dftb-tc2-2.inp -65.156509348964960 OK ( 1.12 sec) ch4_DIIS-TRS4.inp -7.995026750654204 OK ( 5.33 sec) cho_DIIS-TRS4.inp -22.137028020221500 OK ( 7.67 sec) C_TRS4.inp -5.308658467342908 OK ( 293.42 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-dm-ls-scf-3 (78 of 190) done in 541.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705912356 OK ( 3.77 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912356 OK ( 3.77 sec) H2O-dft-ls-PROOT3.inp -17.031737715859990 OK ( 2.76 sec) H2O-dft-ls-PROOT4.inp -17.031737702677933 OK ( 3.71 sec) H2O-dft-ls-PROOT5.inp -17.031737600352216 OK ( 3.09 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156235 OK ( 2.72 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156235 OK ( 2.71 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156235 OK ( 2.69 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156157 OK ( 2.71 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162673 OK ( 2.68 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912356 OK ( 2.69 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912356 OK ( 2.68 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156235 OK ( 2.67 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156235 OK ( 2.65 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706156235 OK ( 2.64 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706156239 OK ( 2.65 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-dm-ls-scf-4 (186 of 190) done in 53.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492428933951 OK ( 125.07 sec) input_shell.inp -178.836492432460233 OK ( 105.49 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QMMM/QS/regtest-shell-pol (124 of 190) done in 233.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 8.99 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 9.07 sec) vib-mixed.inp 2160.693948 OK ( 19.67 sec) dip-mixed.inp -17.248506334913053 OK ( 4.70 sec) vib-int-mixed.inp 2284.489403 OK ( 66.19 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-ot-1-vib (154 of 190) done in 112.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 2.99 sec) si8_broy_stm.inp -30.92831595126392 OK ( 41.07 sec) si8_broy_wc.inp 1902.3464951980 OK ( 28.24 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 29.95 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 29.11 sec) si8_broy_dav_t300.inp -30.97124289410178 OK ( 49.31 sec) si8_broy_dav_t300_r.inp -31.06536104796916 OK ( 76.50 sec) si8_broy_dav_t5000_r.inp -31.15851464186955 OK ( 49.38 sec) si8_broy_dav_t300_lsd.inp -30.97300207097222 OK ( 98.11 sec) si8_broy_std_md.inp -31.06548770703495 OK ( 121.04 sec) si8_broy_dav_md.inp -31.07283550686634 OK ( 120.38 sec) si8_broy_davsparse_md.inp -31.06607603274109 OK ( 113.61 sec) si8_broy_ch.inp -30.95911274385515 OK ( 104.44 sec) mao_1.inp -34.30168601758589 OK ( 58.52 sec) mao_2.inp -34.30168601758589 OK ( 59.24 sec) mao_3.inp -34.30168601758589 OK ( 59.29 sec) mao_4.inp -16.76483187199735 OK ( 58.65 sec) mao_5.inp -17.15424637321070 OK ( 16.27 sec) local_energy.inp -34.30165995965520 OK ( 21.63 sec) local_stress.inp -31.06560242697217 OK ( 133.25 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-8 (27 of 190) done in 1281.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650716 OK ( 50.41 sec) si8_kerker.inp -31.15224294859116 OK ( 49.76 sec) si8_pulay.inp -31.16058546019622 OK ( 50.72 sec) si8_broy.inp -31.14863007620937 OK ( 49.99 sec) si8_pulay_md.inp -31.16148751713638 OK ( 180.96 sec) si8_pulay_skip.inp -31.16145405092690 OK ( 92.72 sec) si8_pulay_reduce.inp -31.16058546019693 OK ( 49.90 sec) si8_pulay_restore.inp -31.16058546019622 OK ( 50.20 sec) si8_pulay_inverse.inp -31.16058546019660 OK ( 50.49 sec) si8_pulay_inv_dbcsr.inp -31.16058546019487 OK ( 50.00 sec) si8_pulay_off.inp -33.01431207828082 OK ( 50.01 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986722 OK ( 49.63 sec) si8_pulay_mocubes.inp -31.16058546019622 OK ( 50.18 sec) si7c_kerker_test4.inp -32.89092890929146 OK ( 54.04 sec) si7c_kerker_test4_nopmix.inp -32.96309487122838 OK ( 53.27 sec) si7c_pulay_gapw.inp -32.83710556026520 OK ( 73.29 sec) si7c_broy_gapw.inp -32.76991775845813 OK ( 83.74 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208422 OK ( 103.04 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739009 OK ( 15.13 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873964 OK ( 73.18 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-gpw-5 (30 of 190) done in 1290.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641290714 OK ( 122.09 sec) Si_bulk8-2.inp -31.297821641290714 OK ( 121.60 sec) Si_bulk8-3.inp -31.297821641295837 OK ( 122.27 sec) Si_bulk8-4.inp -31.297821641289922 OK ( 119.62 sec) Si_bulk8-5.inp -31.297821640475497 OK ( 84.11 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-dft-filtermat (83 of 190) done in 572.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649567525 OK ( 31.48 sec) almo-no-deloc.inp -137.557304847844080 OK ( 29.03 sec) s-almo-no-deloc.inp -376.101217035249931 OK ( 51.51 sec) s-almo-no-deloc-odd-ne.inp -115.255611340437497 OK ( 53.95 sec) FH-chain.inp -98.108319996508698 OK ( 30.54 sec) ion-pair.inp -115.006279639492874 OK ( 300.94 sec) LiF.inp -127.539319485673147 OK ( 181.71 sec) zero-electron-frag.inp -98.728605260076449 OK ( 51.34 sec) matrix-iterate.inp -127.379124535159860 OK ( 194.29 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-almo-2 (58 of 190) done in 930.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 66.29 sec) Si-nlmos.inp 118.5296581662 OK ( 68.22 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-nlmo (188 of 190) done in 136.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 20.25 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.32 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 19.15 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 62.15 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 18.91 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 18.93 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/NNP/regtest-1 (190 of 190) done in 142.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316860E-02 OK ( 27.12 sec) LiH-stress-lda-uks.inp -5.41331233590E-02 OK ( 33.52 sec) LiH-stress-pbe-rks.inp 3.10592428842E-01 OK ( 36.11 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 57.11 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 32.69 sec) SiC-stress-tpss.inp 1.33145056114E+00 OK ( 178.22 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 39.21 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-stress (125 of 190) done in 408.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 198.93 sec) Ar_2.inp -1055.79170847233854 OK ( 19.29 sec) Ar_3.inp -1055.30526447111060 OK ( 19.82 sec) Al_1_4.inp -8.27931596571904 OK ( 215.88 sec) H_sym.inp - OK ( 5.83 sec) cc1.inp -45.64761389790365 OK ( 235.61 sec) cc2.inp -46.03625569798422 OK ( 240.65 sec) C_bs.inp -11.26359819446578 OK ( 19.55 sec) C_band1.inp -45.08915810850807 OK ( 93.67 sec) C_band2.inp -45.08915810850807 OK ( 90.81 sec) C_band3.inp -45.08903830921210 OK ( 130.93 sec) ccn1.inp 12.8455 OK ( 57.54 sec) ccn2.inp 12.8456 OK ( 66.30 sec) ccn3.inp 3.7586 OK ( 36.83 sec) ccn4.inp 3.7586 OK ( 40.82 sec) cc2_lri.inp -55.63725191008307 OK ( 67.47 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-kp-2 (22 of 190) done in 1547.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725784476 OK ( 90.50 sec) FHchain-dogleg.inp -99.282984855903265 OK ( 163.91 sec) water-ionic-md-cauchy.inp -33.942337065602473 OK ( 24.12 sec) ice-block-diag-trustr.inp -137.557304501045166 OK ( 106.29 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/tests/QS/regtest-almo-trustr (187 of 190) done in 387.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-05-14_11-18-31 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=365.75, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=176.81719999999976, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=121.67839999999993, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=69.94600000000003, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=38.53400000000008, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=15.113999999999997, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 2843 Total number of tests 2843 GREPME 0 0 2843 0 2843 X Summary: correct: 2843 / 2843; 27min Status: OK -------------------------------------------------------------------------- Regtest took 1610.00 seconds. -------------------------------------------------------------------------- Fri May 14 11:45:20 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-05-14 11:45:20+00:00