StartDate: 2021-10-25 19:58:11+00:00 CpuId: 32x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm CommitSHA: 32b7dab7e1af6bdd3d21c9cb69d14b18d69f5be4 CommitTime: 2021-10-25 16:38:07 +0200 CommitAuthor: Fabian Belleflamme CommitSubject: Adjust regtests 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-b51:gittree-0aac0cd-buildargs-68b329d Sending build context to Docker daemon 78.34kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 9d995366e1d7 Step 3/9 : WORKDIR /workspace ---> Running in edafc75bc4af Removing intermediate container edafc75bc4af ---> ce56fd6188af Step 4/9 : COPY ./scripts/install_basics.sh . ---> 4119e8b73dfb Step 5/9 : RUN ./install_basics.sh ---> Running in e6325a6ddbac 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 ... 15383 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 e6325a6ddbac ---> b743edb4da7c Step 6/9 : COPY ./scripts/install_regtest.sh . ---> 5584e3f29efb Step 7/9 : RUN ./install_regtest.sh minimal sdbg ---> Running in 3778702cdf9c './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_static.psmp' -> '/opt/cp2k-toolchain/install/arch/local_static.psmp' './local_static.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_static.ssmp' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Removing intermediate container 3778702cdf9c ---> 4fb963416e72 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 14f18cdb61a9 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "minimal", "sdbg"] ---> Running in 54c61077a29f Removing intermediate container 54c61077a29f ---> 513ee98a4966 Successfully built 513ee98a4966 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-minimal-arch-b51:gittree-6fec169-buildargs-9463269 Pushing image cp2k-minimal... done. #################### Running Image cp2k-minimal #################### ========== Fetching Git Commit ========== CommitSHA: 32b7dab7e1af6bdd3d21c9cb69d14b18d69f5be4 CommitTime: 2021-10-25 16:38:07 +0200 CommitAuthor: Fabian Belleflamme CommitSubject: Adjust regtests ========== 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 Mon Oct 25 20:05:28 UTC 2021 configuration: minimal-sdbg regtesting location summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27 regtesting location last dir: /workspace/cp2k/regtesting/minimal/sdbg/LAST-minimal-sdbg ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 1 OMP_NUM_THREADS = 1 OMP_STACKSIZE = (default) KMP_STACKSIZE = (not set) 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: 32b7dab7e1af6bdd3d21c9cb69d14b18d69f5be4 Commmit SHA of submodule in exts/dbcsr: a221523a5b9a3942d39786e212fa2a74cffb5c7b Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2021-10-25 16:38:07 +0200 CommitAuthor: Fabian Belleflamme CommitAuthorEmail: fabian.belleflamme@chem.uzh.ch CommitSubject: Adjust regtests --------------------------- 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 115520 115520 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 = -lopenblas -------------------------- Build-Tools ----------------------------------- =========== FC (sdbg) =========== gfortran -g --version GNU Fortran (GCC) 11.2.0 Copyright (C) 2021 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) 11.2.0 Copyright (C) 2021 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 3.8.10 ----------------------- External Modules --------------------------------- DBCSR Version: 2.2.0-rc0 (2021-09-27) ---------------------------- 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-2021-10-25_20-05-27/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 (0x00007ffd987a3000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.10/lib/libopenblas.so.0 (0x00007fbafd817000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-11.2.0/lib64/libgfortran.so.5 (0x00007fbafd567000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fbafd414000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-11.2.0/lib64/libgomp.so.1 (0x00007fbafd3cf000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-11.2.0/lib64/libgcc_s.so.1 (0x00007fbafd3b4000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-11.2.0/lib64/libquadmath.so.0 (0x00007fbafd36b000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fbafd346000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fbafd154000) /lib64/ld-linux-x86-64.so.2 (0x00007fbafe3af000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fbafd14e000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp Skipping QS/regtest-mp2-admm-stress-numer : missing required feature : libint Skipping QS/regtest-mp2-admm-grad-numer : missing required feature : libint Skipping QS/regtest-double-hybrid-stress-numer : missing required feature : libint Skipping QS/regtest-double-hybrid-grad-numer : missing required feature : libint Skipping QS/regtest-mp2-admm-stress : missing required feature : libint Skipping QS/regtest-mp2-lr-grad : missing required feature : libint Skipping QS/regtest-mp2-lr-stress : missing required feature : libint Skipping QS/regtest-ri-mp2-opt : missing required feature : libint Skipping QS/regtest-mp2-block : missing required feature : libint Skipping QS/regtest-mp2-block : missing required feature : parallel Skipping QS/regtest-mp2-block : missing required feature : mpiranks==2||mpiranks==4 Skipping QS/regtest-mp2-admm-grad : missing required feature : libint Skipping QS/regtest-double-hybrid-stress : missing required feature : libint Skipping QS/regtest-double-hybrid-grad : 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 LIBTEST/libvori : missing required feature : libvori Skipping LIBTEST/libbqb : missing required feature : libbqb 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 TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 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-debug-4 : missing required feature : libint Skipping QS/regtest-debug-5 : missing required feature : libint Skipping QS/regtest-stda-force : missing required feature : libint Skipping QS/regtest-stda-force-2 : missing required feature : libint Skipping QS/regtest-stda-force-3 : missing required feature : libint Skipping QS/regtest-stda-force-4 : missing required feature : libint Skipping QS/regtest-tddfpt-force : missing required feature : libint Skipping QS/regtest-tddfpt-force-2 : missing required feature : libint Skipping QS/regtest-tddfpt-force-3 : missing required feature : libint Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QS/regtest-tddfpt-2 : missing required feature : libint Skipping QS/regtest-tddfpt-4 : missing required feature : libint Skipping QS/regtest-stda : 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-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-ec-force : missing required feature : libint Skipping QS/regtest-hfx : missing required feature : libint Skipping QS/regtest-admm-qps : missing required feature : libint Skipping QS/regtest-mp2-grad : missing required feature : libint Skipping QS/regtest-ps-implicit-1-3 : missing required feature : fftw3 Skipping QS/regtest-as-1 : missing required feature : libint Skipping QS/regtest-ri-rpa : missing required feature : libint Skipping QS/regtest-ri-rpa : missing required feature : libint Skipping QS/regtest-libxc : missing required feature : libxc Skipping QS/regtest-libxc : missing required feature : libint Skipping QS/regtest-gw-cubic : missing required feature : libint Skipping QS/regtest-kp-1 : missing required feature : libint Skipping QS/regtest-kp-2 : 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-hfx-periodic : missing required feature : libint Skipping QS/regtest-tddfpt-stda : missing required feature : libint Skipping QS/regtest-gpw-1 : missing required feature : libint Skipping QS/regtest-gapw-4 : missing required feature : libint Skipping QS/regtest-ri-mp2 : missing required feature : libint Skipping QS/regtest-dft-vdw-corr-3 : missing required feature : libxc Skipping QS/regtest-admm-4 : missing required feature : libint Skipping QS/regtest-hfx-ri : missing required feature : libint 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-gw : missing required feature : libint Skipping QS/regtest-ps-implicit-1-1 : 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-hybrid-4 : missing required feature : libint Skipping QS/regtest-hybrid-4 : missing required feature : libxc Skipping QS/regtest-mom-2 : missing required feature : libint Skipping QS/regtest-hfx-block : missing required feature : libint Skipping QS/regtest-ps-implicit-1-2 : missing required feature : fftw3 Skipping QS/regtest-admm-1 : missing required feature : libint Skipping QS/regtest-admm-3 : missing required feature : libint Skipping QS/regtest-admm-2 : missing required feature : libint Skipping QS/regtest-admm-dm : missing required feature : libint Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-sparsity : missing required feature : libint Skipping QS/regtest-hybrid-3 : missing required feature : libint Skipping QS/regtest-hfx-stress : missing required feature : libint Skipping QS/regtest-ri-laplace-mp2 : 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-ri-laplace-mp2-cubic : missing required feature : libint Skipping QS/regtest-mp2-4 : missing required feature : libint Skipping QS/regtest-mp2-2 : missing required feature : libint Skipping QMMM/QS/regtest-gapw : missing required feature : libint Skipping QS/regtest-mp2-3 : missing required feature : libint Skipping QS/regtest-hybrid-2 : missing required feature : libint Skipping QS/regtest-double-hybrid-3 : missing required feature : libint Skipping QS/regtest-gw-ic-model : missing required feature : libint Skipping QS/regtest-gpw-9 : missing required feature : libxc Skipping QS/regtest-double-hybrid-1 : missing required feature : libint Skipping QS/regtest-mp2-1 : missing required feature : libint Skipping QS/regtest-double-hybrid-2 : missing required feature : libint Skipping QS/regtest-hfx-2 : missing required feature : libint Skipping QS/regtest-hybrid-1 : missing required feature : libint Skipping QS/regtest-as : missing required feature : libint Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping QS/regtest-spgr : missing required feature : spglib Skipping QS/regtest-fftw : missing required feature : fftw3 Skipping QS/regtest-elpa : missing required feature : elpa Skipping ATOM/regtest-libxc : missing required feature : libxc Skipping Fist/regtest-spgr : missing required feature : spglib Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Skipping Fist/regtest-quip : missing required feature : quip Starting unit test in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/test/UNIT/parallel_rng_types_unittest (1 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/UNIT/parallel_rng_types_unittest (1 of 194) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/test/UNIT/memory_utilities_unittest (2 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/UNIT/memory_utilities_unittest (2 of 194) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/test/UNIT/libcp2k_unittest (3 of 194) Starting unit test in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/test/UNIT/grid_unittest (4 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-grid (5 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-corr_dipm (6 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-negf (7 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-hirshfeld (8 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/UNIT/grid_unittest grid_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/UNIT/grid_unittest (4 of 194) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-pod (9 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/UNIT/libcp2k_unittest (3 of 194) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-debug-1 (10 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-diag (11 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-1 (12 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-2 (13 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-3 (14 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-4 (15 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-5 (16 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-debug (17 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-stda (18 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-stda-force (19 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-almo-strong (20 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-5 (21 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Pimd/regtest-1 (22 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Pimd/regtest-2 (23 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-pao-2 (24 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-tddfpt-3 (25 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-p-efield (26 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-4 (27 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-2-3 (28 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/DFTB/regtest-scc (29 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/DFTB/regtest-scc-2 (30 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-rel (31 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ls-rtp (32 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/ATOM/regtest-pseudo (33 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-7-1 (34 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/SE/regtest-force-mixing (35 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-8 (36 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615065 OK ( 6.91 sec) He+-noconstraint.inp -2.05007934458372 OK ( 1.15 sec) H-noconstraint.inp -0.45734465780296 OK ( 1.32 sec) HeH-cdft-1.inp 1.135281643193 OK ( 1.34 sec) HeH-cdft-2.inp 1.681172869381 OK ( 1.35 sec) HeH-cdft-3.inp 1.197176182562 OK ( 1.55 sec) HeH-cdft-4.inp 1.567706385507 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-hirshfeld (8 of 194) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ot (37 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-stda water_xTB.inp 0.185374E+00 OK ( 30.73 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-stda (18 of 194) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-plus_u (38 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501141 OK ( 3.36 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.95 sec) H2O-32-xtb-ls-3.inp -92.315985244652254 OK ( 1.10 sec) H2O-32-xtb-ls-4.inp -92.315984055047522 OK ( 1.96 sec) H2O-32-xtb-ls-5.inp -92.315984900840093 OK ( 1.92 sec) H2O-32-xtb-ls-6.inp -92.315984055047522 OK ( 1.90 sec) H2O-32-xtb-ls-7.inp -92.315984880279260 OK ( 1.90 sec) H2O-32-xtb-ls-8.inp -92.315984903564356 OK ( 1.93 sec) H2O-xtb-tc2-1.inp -92.315984177510899 OK ( 2.01 sec) H2O-xtb-tc2-2.inp -92.315984177511282 OK ( 1.83 sec) H2O-32-xtb-trs4.inp -46.150675498649150 OK ( 0.83 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649150 OK ( 0.92 sec) h2o_vib.inp 1465.675518 OK ( 5.15 sec) tmol.inp -41.908538858132431 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-4 (15 of 194) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-3 (39 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-stda-force h2o_f12.inp -5.85052842359978 OK ( 8.85 sec) h2o_f13.inp -5.76860088550339 OK ( 9.55 sec) h2o_f14.inp -5.76860088550339 OK ( 10.61 sec) h2o_f18.inp -5.77037437397448 OK ( 19.75 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-stda-force (19 of 194) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ps-implicit-2-2 (40 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/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 ( 5.27 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 23.24 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.55 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 5.24 sec) ch2o_t07.inp 0.914433972994E+00 OK ( 1.33 sec) ch2o_t08.inp 0.924084786637E+00 OK ( 27.01 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 1.59 sec) ch3br_nonbond.inp -11.78062802267187 OK ( 0.26 sec) ch3br_atprop_nonbond.inp -11.78112949522888 OK ( 26.10 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-debug (17 of 194) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-rtp-3 (41 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102490 OK ( 3.59 sec) He2H-cdft-state-1a.inp 1.594524947123 OK ( 8.68 sec) He2H-cdft-state-1b.inp 0.515235783267 OK ( 17.36 sec) He2H-cdft-state-2a.inp 1.994632273719 OK ( 15.78 sec) He2H-cdft-state-2b.inp 1.852668458837 OK ( 7.14 sec) He2H-mixed-cdft-1.inp -6.84813719620586 OK ( 5.37 sec) He2H-mixed-cdft-2.inp -7.90368524199317 OK ( 5.38 sec) He2H-mixed-cdft-3.inp -5.78009324696165 OK ( 3.99 sec) He2H-mixed-cdft-4.inp -6.73674734018948 OK ( 24.73 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-5 (21 of 194) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-pao-1 (42 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.15 sec) h2o_rtp.inp -5.76549019124211 OK ( 22.17 sec) h2o_emd.inp -5.76683221354591 OK ( 10.02 sec) si8_wan.inp -14.36403406802524 OK ( 6.46 sec) si_kp.inp -14.75266668155253 OK ( 9.30 sec) tmol.inp -41.90853885813243 OK ( 1.19 sec) ch2o.inp -7.84456570305607 OK ( 0.26 sec) ch2o_print.inp -7.84456570305607 OK ( 0.50 sec) ch2o_cube.inp -7.84456570305607 OK ( 8.21 sec) ch2o_dens.inp -7.84456570305608 OK ( 6.83 sec) ch2o_loc.inp -13.55045387785842 OK ( 2.79 sec) ch2o_mos.inp -7.84456570305607 OK ( 2.23 sec) si_print.inp -14.75266668154361 OK ( 6.16 sec) si_band.inp -14.75266668154361 OK ( 5.46 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.31 sec) graphite-stm.inp -7.91352193418832 OK ( 35.79 sec) si_dos.inp -14.75266668154361 OK ( 5.32 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-3 (14 of 194) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-1 (43 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.83 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 9.84 sec) H2O-field.inp - OK ( 13.73 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 2.57 sec) HF-field.inp -5.62817044142138 OK ( 5.70 sec) HF-field-gopt.inp -5.66007154648481 OK ( 1.20 sec) HF-field-debug.inp - OK ( 36.30 sec) HF-dfilter-debug.inp - OK ( 19.70 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 8.70 sec) HF-dfield.inp -5.66099020966660 OK ( 2.87 sec) HF-dfield-debug.inp - OK ( 22.50 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.20 sec) HF-loc-field-gopt.inp -5.66976248350664 OK ( 1.66 sec) HF-loc-field-debug.inp - OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-2 (13 of 194) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ps-implicit-2-1 (44 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254476998 OK ( 0.87 sec) simple_non-ortho_grid_validate.inp -18.04976254476998 OK ( 2.06 sec) simple_non-ortho_grid_ref.inp -18.04976254476998 OK ( 1.58 sec) simple_non-ortho_grid_dgemm.inp -18.05635370646801 OK ( 1.29 sec) simple_ortho_grid_auto.inp -21.04944231395058 OK ( 3.26 sec) simple_ortho_grid_validate.inp -21.04944231395058 OK ( 3.50 sec) simple_ortho_grid_ref.inp -21.04944231395058 OK ( 3.12 sec) simple_ortho_grid_dgemm.inp -21.04944231897073 OK ( 3.10 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472391000 OK ( 37.27 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857472591240 OK ( 29.74 sec) H2O-1_ortho_grid_auto.inp -17.17857476450144 OK ( 26.55 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476455104 OK ( 24.06 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-grid (5 of 194) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-12 (45 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 32.75 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 113.48 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-corr_dipm (6 of 194) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nmr-uks-1 (46 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-1 ch2o.inp -7.84456570296342 OK ( 0.98 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.39 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.28 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.95 sec) tmol.inp -41.90853885813243 OK ( 0.82 sec) h2.inp -1.03458111733093 OK ( 0.47 sec) h2_kab.inp -0.99816595710837 OK ( 0.46 sec) h2o-md.inp -185.14802701162756 OK ( 30.94 sec) h2o_str.inp -5.76547341028038 OK ( 16.78 sec) h2o-atprop.inp -185.16704903779586 OK ( 37.38 sec) h2o-atprop0.inp -187.45499307089042 OK ( 4.86 sec) si_geo.inp -14.55678348978411 OK ( 5.67 sec) si_kp.inp -14.75431716922754 OK ( 55.58 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.26 sec) ghost.inp -1.03458109975585 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-1 (12 of 194) done in 167.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest-3-2 (47 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.181985E+00 OK ( 39.20 sec) ch2o_t2.inp 0.243152E+00 OK ( 43.10 sec) ch2o_t3.inp 0.182932E+00 OK ( 58.05 sec) ch2o_t4.inp 0.241502E+00 OK ( 39.53 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-tddfpt-3 (25 of 194) done in 183.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-xc (48 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 180.93 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 40.33 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/SE/regtest-force-mixing (35 of 194) done in 224.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-almo-2 (49 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.33 sec) ch2o-2.inp -5.75087368892706 OK ( 0.18 sec) ch2o-3.inp -5.75463060809440 OK ( 0.80 sec) H+.inp 0.23499952945092 OK ( 2.78 sec) ch2o-4.inp -5.75087369849485 OK ( 0.49 sec) ch2o-5.inp -5.75463063389103 OK ( 1.59 sec) ch2o.inp -5.75087391751536 OK ( 0.13 sec) ch2o-r.inp -5.75087391754637 OK ( 0.10 sec) ch2o-p.inp -5.75087391754637 OK ( 0.13 sec) co.inp -5.04980895105760 OK ( 0.08 sec) h2o-1.inp -130.55701160134768 OK ( 5.04 sec) h2o-2.inp -130.54671457542995 OK ( 3.96 sec) h2o-3.inp -130.53135445145827 OK ( 5.45 sec) h2o-4.inp -130.55701202522684 OK ( 4.67 sec) h2o.inp -130.41378131485672 OK ( 2.13 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 4.05 sec) ch2o-ot1.inp -5.75817760657270 OK ( 0.26 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.17 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.25 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.23 sec) ch2o-ot6.inp -5.72519022607777 OK ( 0.20 sec) h2o-5.inp -130.55701160134768 OK ( 5.59 sec) test-lsd.inp -5.75878702495205 OK ( 1.10 sec) fa_atprop.inp -5.75463073188987 OK ( 0.33 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.12 sec) h2o_atprop.inp -130.55609411129313 OK ( 15.11 sec) h2o_md.inp -130.43511524968497 OK ( 9.06 sec) h2o_emd.inp -4.06522754234820 OK ( 4.37 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.58 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 5.66 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 3.83 sec) h2o_hb_corr_2.inp -12.22963138587383 OK ( 3.77 sec) h2o_disp1.inp -130.41378131485672 OK ( 2.41 sec) h2o_disp2.inp -130.75835613183946 OK ( 2.93 sec) h2o_disp3.inp -130.76542984866680 OK ( 14.54 sec) h2o-6.inp -131.25337252595799 OK ( 13.38 sec) h2o-7.inp -131.26536755467666 OK ( 19.51 sec) h2o-atprop1.inp -130.77763634728410 OK ( 28.28 sec) h2o-atprop2.inp -131.68099550861817 OK ( 27.91 sec) h2o-atprop3.inp -131.33465894123009 OK ( 13.19 sec) c_kp1.inp -13.76936383448729 OK ( 12.45 sec) c_kp2.inp -13.76786043591555 OK ( 11.70 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/DFTB/regtest-scc (29 of 194) done in 248.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest-2-2 (50 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916433 OK ( 4.75 sec) H2_pao_exp.inp -1.160920889695206 OK ( 24.98 sec) H2_pao_fock.inp -1.160920879047785 OK ( 23.17 sec) H2_pao_rotinv.inp -1.160920882475831 OK ( 11.35 sec) H2_pao_gth.inp -1.160920853949217 OK ( 17.36 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 19.57 sec) H2_pao_exp_checkgrad.inp - OK ( 4.68 sec) H2_pao_fock_checkgrad.inp - OK ( 6.49 sec) H2_pao_rotinv_checkgrad.inp - OK ( 5.11 sec) H2_pao_gth_checkgrad.inp - OK ( 10.99 sec) H2_pao_fock_checkforces.inp - OK ( 18.36 sec) H2_pao_rotinv_checkforces.inp - OK ( 18.00 sec) H2O_hybrid_ML.inp -17.187378917485411 OK ( 7.12 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-pao-1 (42 of 194) done in 178.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gapw-1 (51 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 4.29 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 4.22 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.22 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.20 sec) water_massive.inp -0.643671130135E+01 OK ( 3.31 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 4.62 sec) acn-3.inp - OK ( 1.63 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.27 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.22 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.27 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.23 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.25 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.88 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 2.44 sec) test_pair.inp -0.138093943980071 OK ( 0.26 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.02 sec) mfi.inp 0.433855168086E+00 OK ( 2.19 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 4.21 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 4.13 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 4.20 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.25 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.25 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.93 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.85 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 4.20 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 4.29 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 4.17 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 4.32 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 4.28 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 4.31 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 4.31 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 4.31 sec) interface.inp -0.582242994901E+00 OK ( 0.17 sec) interface-2.inp - OK ( 0.16 sec) mfi_geo.inp 0.1229559807 OK ( 1.74 sec) mfi_geo2.inp 0.0119785072 OK ( 3.00 sec) mfi_geo3.inp 0.0000039863 OK ( 3.97 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.80 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.83 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.83 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.85 sec) argon_opt_cell.inp -0.1961398394 OK ( 9.76 sec) argon_opt_cell_ks.inp -0.1951728108 OK ( 6.70 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.68 sec) Si_tersoff.inp -4.9278652447 OK ( 2.92 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 1.52 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 1.43 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.47 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 ( 0.47 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-12 (45 of 194) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-lvlshift (52 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743438 OK ( 5.79 sec) H2O-3.inp -23.374149178307938 OK ( 12.47 sec) N3-rp_colvar.inp -270.215634431172134 OK ( 21.95 sec) Periclase.inp -44.998481897024703 OK ( 4.99 sec) Periclase_2.inp -42.823082244826082 OK ( 12.04 sec) H2O-MNDO-KDSOd.inp -351.37908064005399 OK ( 3.78 sec) LM-KSDO.inp -5270.28169316244475 OK ( 10.30 sec) LM-KSDO-D.inp -5270.37710158078062 OK ( 15.65 sec) SiO2.inp -2190.75485710172052 OK ( 26.30 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest-3-2 (47 of 194) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gapw (53 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227882 OK ( 42.54 sec) C-HF-q4-semi.inp 7.4532330748 OK ( 17.02 sec) C-rsPBE-q4-semi.inp 7.3738759259 OK ( 19.33 sec) C-rsPBE-q4-num.inp 7.3738760166 OK ( 8.32 sec) C-rsPBE-q4-num-herm.inp 7.3738759188 OK ( 7.27 sec) H-B3LYP-q1.inp 2.5428631018 OK ( 36.31 sec) O-B97-q6.inp 30.4819187892 OK ( 34.56 sec) O-PBE0-q6.inp 2038.8603479675 OK ( 18.64 sec) O_KG.inp 0.9385716532E-01 OK ( 0.11 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.17 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.93 sec) C_nlcc_3.inp 21.5234170978 OK ( 20.30 sec) C_nlcc_4.inp 1463.2285505180 OK ( 62.11 sec) upf1.inp -5.352864657647 OK ( 0.80 sec) upf2.inp -5.363886120382 OK ( 0.71 sec) ecp1.inp -5.362932801635 OK ( 0.16 sec) ecp2.inp -5.362932801635 OK ( 0.15 sec) ecp3.inp -14.882766372377 OK ( 0.18 sec) C_basis1.inp -37.747721651890 OK ( 0.46 sec) C_basis2.inp -37.728835366125 OK ( 0.09 sec) C_basis3.inp -13.923782735900 OK ( 0.47 sec) C_grb.inp -5.360945665362 OK ( 1.39 sec) C_grb2.inp -5.360945665362 OK ( 1.21 sec) Li_NLCC.inp 0.5527955347 OK ( 5.42 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/ATOM/regtest-pseudo (33 of 194) done in 289.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/SE/regtest (54 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071195 OK ( 61.22 sec) ice.inp -46.31849039724643 OK ( 24.17 sec) ice2.inp -46.30633640910418 OK ( 60.97 sec) Ru_geo.inp -7.01246011516693 OK ( 30.15 sec) ef_stress1.inp - OK ( 48.12 sec) ef_stress2.inp - OK ( 6.53 sec) ef_stress3.inp - OK ( 52.10 sec) ef_stress4.inp - OK ( 7.56 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-5 (16 of 194) done in 295.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-opt (55 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716967 OK ( 78.39 sec) bn.inp -50.599959228811926 OK ( 149.78 sec) BNH2-sheet.inp -13.641848377424122 OK ( 61.89 sec) FH-chain.strong.inp -98.638850796748159 OK ( 18.26 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-almo-strong (20 of 194) done in 311.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nmr-6 (56 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 46.96 sec) h2o_polar.inp 0.166347691437E+02 OK ( 42.98 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 32.74 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 41.87 sec) h2o_gga.inp 0.165142471492E+02 OK ( 101.56 sec) h2o_gapw.inp 0.170647717900E+02 OK ( 60.02 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-debug-1 (10 of 194) done in 329.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/MC/regtest (57 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-negf li_chain.inp - OK ( 331.90 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-negf (7 of 194) done in 333.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-1-4 (58 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488247673 OK ( 5.06 sec) ZrF2-PM6.inp -986.05934590951415 OK ( 0.91 sec) Hg_cat.inp -17.60873200000000 OK ( 0.14 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec) Fe2.inp -841.18110698087833 OK ( 0.23 sec) FeC.inp -545.05816363206497 OK ( 0.18 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.22 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.17 sec) FeH_8cat.inp -46.77363824958226 OK ( 0.19 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.04 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348173 OK ( 4.87 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488247673 OK ( 4.98 sec) CH3Cl2.inp -675.24590158166973 OK ( 1.72 sec) c2h5cl.inp -567.95662868872853 OK ( 17.06 sec) sio2.inp -655.26147156431978 OK ( 5.71 sec) stp1.inp -1789.84713338782490 OK ( 0.26 sec) stp2.inp -1866.80999960499094 OK ( 0.34 sec) stp3.inp -1830.57737362865419 OK ( 0.35 sec) stp4.inp -1855.59205973407529 OK ( 0.29 sec) stp6.inp -1789.84713338782490 OK ( 0.27 sec) scan_zn_1w_cp2k.inp -282.31129947389360 OK ( 3.22 sec) zn_1w_debug.inp -329.29454943699568 OK ( 15.97 sec) H2O-32.inp -10178.11028409486244 OK ( 14.69 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.38 sec) 2h2o_disp1.inp -649.05174548613786 OK ( 0.19 sec) 2h2o_disp2.inp -649.05174548613786 OK ( 0.21 sec) 2h2o_disp3.inp -649.14047694571343 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest-2-2 (50 of 194) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-almo-md (59 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681049E+03 OK ( 16.70 sec) O2-UKS-NMR-2.inp 0.681554E+03 OK ( 17.00 sec) O2-UKS-NMR-3.inp 0.681319E+03 OK ( 16.97 sec) O2-UKS-NMR-4.inp 0.714211E+03 OK ( 11.15 sec) O2-UKS-NMR-5.inp 0.681554E+03 OK ( 17.78 sec) O2-UKS-NMR-6.inp 0.681554E+03 OK ( 17.99 sec) O2-UKS-NMR-7.inp 0.681282E+03 OK ( 17.84 sec) O2-UKS-NMR-8.inp 0.681554E+03 OK ( 16.86 sec) O2-UKS-NMR-9.inp 0.681319E+03 OK ( 16.25 sec) O2-UKS-NMR-10.inp 0.681282E+03 OK ( 16.97 sec) O2-UKS-NMR-11.inp 0.681554E+03 OK ( 17.45 sec) O2-UKS-NMR-12.inp 0.683003E+03 OK ( 16.96 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nmr-uks-1 (46 of 194) done in 206.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest-2-1 (60 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 10.94 sec) H2O-rks-otcg.inp 0.00810424619468 OK ( 12.29 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 11.81 sec) H2O-uks-otcg.inp 0.00708256744982 OK ( 17.50 sec) H2O-rks-diag-mulliken.inp 0.04016461029714 OK ( 10.87 sec) H2O-rks-otcg-mulliken.inp 0.04016161493346 OK ( 17.07 sec) H2O-uks-diag-mulliken.inp 0.04340509184236 OK ( 13.39 sec) H2O-uks-otcg-mulliken.inp 0.04340807378413 OK ( 23.67 sec) H2O-rks-diag-lowdin.inp 0.07674874415138 OK ( 4.69 sec) H2O-rks-otcg-lowdin.inp 0.07674870925125 OK ( 0.86 sec) H2O-uks-diag-lowdin.inp 0.08364867485442 OK ( 6.36 sec) H2O-uks-otcg-lowdin.inp 0.08365011953344 OK ( 6.00 sec) H2O-rks-u_ramping.inp 0.04016157903900 OK ( 30.75 sec) H2O-uks-u_ramping.inp 0.04016672565132 OK ( 49.80 sec) H2O-rks-u_ramping_reset.inp 0.04016030367685 OK ( 39.40 sec) H2O-uks-u_ramping_reset.inp 0.04016518519930 OK ( 66.39 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-plus_u (38 of 194) done in 330.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-lrigpw-2 (61 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812329212 OK ( 7.06 sec) H2O_pao_exp.inp -17.202700832968347 OK ( 16.65 sec) H2O_pao_fock.inp -17.202700809208750 OK ( 30.87 sec) H2O_pao_rotinv.inp -17.202692125247594 OK ( 68.46 sec) H2O_pao_eq_prim.inp -17.202700829854844 OK ( 2.71 sec) H2O_pao_gth.inp -17.202684748188979 OK ( 30.01 sec) H2O_pao_exp_cluster.inp -17.202700830167224 OK ( 2.91 sec) H2O_pao_exp_cluster_sp.inp -17.202699234548714 OK ( 2.73 sec) H2O_pao_exp_sp.inp -17.202700970075945 OK ( 2.69 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 45.13 sec) H2O_pao_exp_hybrid.inp -17.202700830087160 OK ( 7.85 sec) H2O_pao_fock_hybrid.inp -17.202700806801609 OK ( 11.11 sec) H2O_pao_rotinv_hybrid.inp -17.202694080986547 OK ( 24.72 sec) H2O_pao_gth_hybrid.inp -17.202681595947631 OK ( 5.70 sec) H2O_ref2.inp -17.202822380856780 OK ( 6.85 sec) H2O_pao_rotinv_restart.inp -17.202811345539821 OK ( 6.77 sec) H2O_pao_check_grad.inp - OK ( 17.77 sec) H2O_pao_mixing.inp -17.204697953018272 OK ( 55.77 sec) H2O_pao_minimal.inp -17.140031230471720 OK ( 8.83 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-pao-2 (24 of 194) done in 364.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-pao-4 (62 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 2.30 sec) H+.TI.inp 0.01842623370778 OK ( 2.38 sec) He2H-.inp -0.64219584186828 OK ( 2.03 sec) H+-bloechl.inp 0.01842328533385 OK ( 1.50 sec) He2H-bloechl-md.inp -0.53855807719503 OK ( 3.65 sec) He2H-bloechl.inp -0.33998448719885 OK ( 1.57 sec) H2O-bloechl.inp -17.15579833528775 OK ( 13.25 sec) H2O-bloechl-Spl.inp -17.15578542650511 OK ( 13.63 sec) H2O-bloechl-restraint.inp -17.14839328266446 OK ( 15.64 sec) CN.inp 0.751382 OK ( 2.28 sec) rsgrid-dist-1.inp -1.71460241033636 OK ( 19.82 sec) 2H2O_bsse.inp -0.000221 OK ( 5.36 sec) 2H2O_bsse_r.inp -0.000221 OK ( 3.44 sec) 3H2O_bsse.inp -1.271011 OK ( 5.75 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 5.79 sec) OH-H2O-bsse.inp -0.112213 OK ( 23.93 sec) H2O-langevin-1.inp -17.14549194468290 OK ( 4.53 sec) H2O-langevin-2.inp -17.14566019286765 OK ( 3.02 sec) H2O-ref-1.inp -17.14023455320298 OK ( 10.80 sec) H2O-ref-2.inp -17.14023455845739 OK ( 4.28 sec) H2O-ata.inp -17.14619644944913 OK ( 4.24 sec) CN-lowdin.inp 1.000000 OK ( 2.14 sec) H-ROKS.inp -0.47437344093798 OK ( 2.31 sec) N-ROKS.inp -9.72861898224366 OK ( 2.78 sec) O2-ROKS.inp -31.86289250218323 OK ( 12.00 sec) H+solv1.inp -0.10460403923650 OK ( 10.70 sec) H2O-solv.inp -14.76967241543249 OK ( 9.45 sec) H2O-solv2.inp -14.76967241543249 OK ( 9.67 sec) H2O-xc_none.inp -13.34544293762803 OK ( 8.26 sec) dynamics.inp -15.53408184308534 OK ( 1.47 sec) CH3OH.inp - OK ( 2.00 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 8.39 sec) rsgrid-dist-3.inp -16.47649111001144 OK ( 6.39 sec) dynamics-2.inp -17.19699427513621 OK ( 12.27 sec) ghost_overlap.inp -17.10554013359496 OK ( 7.24 sec) ghost_overlap_vdw.inp -17.10561530430226 OK ( 7.25 sec) NO2-mulliken.inp 1.000000 OK ( 15.44 sec) NO2-lowdin.inp 1.000000 OK ( 15.21 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053503 OK ( 3.10 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 24.93 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577857 OK ( 25.01 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-3 (39 of 194) done in 354.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest-3-4 (63 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 52.23 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 51.88 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 7.32 sec) w512_pint_gle.inp -3.5646497002020938 OK ( 8.82 sec) w512_pint_pile.inp 3.1079980573539574 OK ( 13.16 sec) w512_pint_piglet.inp 218.99114652708650 OK ( 51.96 sec) w512_pint_qtb_fp0.inp 3.1097152626523497 OK ( 15.02 sec) w512_pint_qtb_fp1.inp 3.1102704018032412 OK ( 15.65 sec) w512_pint_qtb_fp1-1.restart 3.1548759203858978 OK ( 17.22 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 1.23 sec) he32_density.inp -2.1415575929544138E-005 OK ( 16.28 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 32.22 sec) he32_only_worm_restart.inp 3.1056893819001900E-004 OK ( 12.64 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 31.83 sec) water-in-helium-striding.inp 9.2149634888322771E-002 OK ( 32.20 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Pimd/regtest-2 (23 of 194) done in 387.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-pol (64 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055965 OK ( 15.71 sec) H2O-ls-emd-ewindow.inp 0.05293807927567 OK ( 11.54 sec) H2O-ls-emd-ngs.inp -17.02550719537816 OK ( 6.27 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 7.15 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 10.77 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 2.95 sec) H2O-ls-emd-scf-restart.inp -17.08906866055965 OK ( 4.10 sec) H2O-ls-emd-mcweeny.inp -17.08906866055965 OK ( 12.57 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336604 OK ( 4.49 sec) emd-KG.inp -18.11820168769548 OK ( 8.96 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 6.48 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 6.70 sec) H2O-ls-emd-mixing.inp -17.08894042536565 OK ( 24.35 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816965 OK ( 265.09 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ls-rtp (32 of 194) done in 394.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nmr-4 (65 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.06 sec) c2h4.inp -311.78373390456744 OK ( 0.08 sec) ch2o.inp -475.58698781898676 OK ( 0.12 sec) ch4.inp -180.05471494670996 OK ( 0.08 sec) ch4-restart.inp -180.05471494670988 OK ( 0.04 sec) h2o.inp -348.56201315272017 OK ( 0.25 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.41 sec) h2op.inp -325.35457974557704 OK ( 0.12 sec) hcn.inp -346.49686119222844 OK ( 0.07 sec) hf.inp -499.98506659307861 OK ( 0.30 sec) nh4.inp -256.98965446201584 OK ( 0.15 sec) st.inp -2068.33296097919310 OK ( 1.19 sec) ch4-ot.inp -180.05385433112988 OK ( 0.38 sec) h2o_lsd-ot.inp -348.56201309940349 OK ( 7.88 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.45 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.42 sec) hf_z.inp -499.28113628477752 OK ( 0.31 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.76 sec) H2O-PDDG.inp -327.87747718063758 OK ( 0.07 sec) b2h6_pm6.inp -191.26932146375492 OK ( 0.32 sec) ch2o_pm6.inp -440.23051289700743 OK ( 0.25 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.23 sec) md.inp -233.396761017508425 OK ( 8.06 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.53 sec) hcl.inp -279.22122951626693 OK ( 4.20 sec) hcl_ot.inp -279.22471953337759 OK ( 15.77 sec) hcl_z.inp -279.21403016786417 OK ( 4.12 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest-2-1 (60 of 194) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nmr-1 (66 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 1.73 sec) base2.inp -4.08611630192435 OK ( 9.12 sec) base3.inp -4.08519715577319 OK ( 14.28 sec) str1.inp -4.08612900850098 OK ( 34.36 sec) str2.inp -32.67544573650540 OK ( 178.42 sec) str3.inp -4.08521550626912 OK ( 170.48 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/DFTB/regtest-scc-2 (30 of 194) done in 412.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ot-1 (67 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 7.53 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 7.18 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 7.50 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 11.39 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 10.89 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 7.54 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 8.00 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 7.72 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.21 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.71 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.71 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 3.37 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.38 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 3.43 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 3.21 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 3.46 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 7.25 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 7.28 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 7.45 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 7.33 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 7.43 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 7.48 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 11.92 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 7.16 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 7.15 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 7.08 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 7.16 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 7.22 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 7.61 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 7.89 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 7.68 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 7.87 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 7.77 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 7.83 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 7.67 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 17.25 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 17.11 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 19.29 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 18.62 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 14.64 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 33.66 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 12.70 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 12.54 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 3.26 sec) UO2-4x4x4-core-shell-debug.inp 0.000013573059 OK ( 6.29 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 3.28 sec) UO2-4x4x4-autofit.inp -948.240950200251518 OK ( 3.41 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.71 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.97 sec) UO2-2x2x2-coord-0.inp -77.461096471996385 OK ( 0.67 sec) UO2-2x2x2-coord-1.inp -77.461096471996385 OK ( 0.67 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.67 sec) UO2-2x2x2-coord-3.inp -77.461096471996385 OK ( 0.70 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-7-1 (34 of 194) done in 421.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-15 (68 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846817 OK ( 8.00 sec) He2-cdft-diag-1.inp -4.526329437291810 OK ( 11.21 sec) He2-cdft-diag-2.inp -4.526329530761156 OK ( 10.88 sec) He2-mixed-cdft-diag-1.inp 444.493157682008 OK ( 3.79 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 3.91 sec) He2-mixed-cdft-diag-3.inp 444.493471275986 OK ( 3.95 sec) He2-mixed-cdft-diag-5.inp 444.493471275986 OK ( 3.95 sec) He2-mixed-cdft-diag-6.inp 34.273313989931 OK ( 3.63 sec) He2-mixed-cdft-diag-7.inp 535.869873289155 OK ( 3.84 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112463621 OK ( 9.33 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417613710 OK ( 9.29 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790120706 OK ( 3.84 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520408 OK ( 73.52 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492483 OK ( 65.44 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075427052 OK ( 90.44 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550175373 OK ( 82.56 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401429 OK ( 43.45 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-diag (11 of 194) done in 439.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest (69 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.82 sec) mol.inp -0.713831957463E+02 OK ( 45.86 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.42 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.47 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.06 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.08 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.97 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 2.10 sec) water_3_full.inp -12.8190719912 OK ( 1.20 sec) water_3_full_num.inp -12.8190719693 OK ( 1.22 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 6.15 sec) water_3_walls.inp -0.127764135533E+02 OK ( 6.21 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 5.93 sec) zwitt.inp -0.336338875788E+02 OK ( 6.38 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 16.48 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 16.70 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 16.88 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 21.12 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/SE/regtest (54 of 194) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-epr-1 (70 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 1.96 sec) C2H4.inp -13.40449179131761 OK ( 10.79 sec) He2_ddapc_constraint.inp -5.12409717641075 OK ( 10.19 sec) He2_ddapc_constraint-2.inp -45.93907219858487 OK ( 10.27 sec) He2_ddapc_constraint-3.inp -6.83736408142902 OK ( 15.11 sec) He2_none.inp -5.14307655580283 OK ( 5.21 sec) He2_none_full_all.inp -5.14633419449013 OK ( 11.78 sec) He2_none_full_single.inp -5.14635296460527 OK ( 10.84 sec) He2_none_full_inverse.inp -5.14635321506482 OK ( 10.93 sec) He2_lumos.inp - OK ( 17.95 sec) H2O-geo-ot-evals.inp -16.79779859561350 OK ( 5.23 sec) H2O-geo-ot-mols.inp -33.56384349082018 OK ( 10.63 sec) H2O-geo-ot-pdos.inp -17.11010057083331 OK ( 19.59 sec) H2O-geo-pdos.inp -17.11090886162133 OK ( 19.20 sec) H2O-geo-pdos_comp.inp -17.11090886166298 OK ( 22.17 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083332 OK ( 22.43 sec) H2O-geo-pdos_comp_list.inp -17.11090886166298 OK ( 22.28 sec) H2O-geo-ot-lumo-all.inp -17.08951226957502 OK ( 14.16 sec) sic_ddapc_rt.inp -13.49756236388764 OK ( 6.25 sec) He2_ddapc_constraint-4.inp -5.11306984458329 OK ( 10.01 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 83.62 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 39.77 sec) sic_energy.inp -16.68885651353143 OK ( 2.86 sec) C2H4-elf.inp -13.40989428421623 OK ( 8.15 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.53 sec) He_a_xz.inp -2.79892418663782 OK ( 0.57 sec) He_a_yz.inp -2.79892418663783 OK ( 0.57 sec) He_a_xy.inp -2.79892418663782 OK ( 0.58 sec) He_a_x.inp -2.79892988624904 OK ( 0.62 sec) He_a_y.inp -2.79892988624904 OK ( 0.60 sec) He_a_z.inp -2.79892988624904 OK ( 0.60 sec) H2O-geo-dos-1.inp -17.11090886164503 OK ( 18.45 sec) H2O-geo-dos-2.inp -17.11090886164503 OK ( 18.80 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ot (37 of 194) done in 448.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-lrigpw (71 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.53 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.48 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.49 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.50 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.50 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.49 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.49 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.49 sec) fixed_points.inp 17.200199874623511 OK ( 0.02 sec) mtd_test0.inp -0.752844452885E-02 OK ( 9.20 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 9.37 sec) mtd_test0_cuthill.inp -0.876148634847E-02 OK ( 9.26 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 8.63 sec) mtd_test0_cuthillslow.inp -0.980794744889E-02 OK ( 9.21 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-15 (68 of 194) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-5 (72 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205328888 OK ( 1.01 sec) H2O-qmmm-gauss-1.inp -16.70851092184133 OK ( 22.46 sec) H2O-qmmm-gauss-2.inp -16.86188849951851 OK ( 2.76 sec) H2O-qmmm-gauss-3.inp -16.83342020737122 OK ( 3.58 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 7.32 sec) H2O-qmmm-gauss-5.inp -16.86188849951851 OK ( 2.82 sec) H2O-qmmm-gauss-6.inp -16.78375982393303 OK ( 2.76 sec) H2O-qmmm-gauss-7.inp -16.89896479548539 OK ( 2.84 sec) H2O-qmmm-gauss-8.inp -16.87501328403041 OK ( 2.75 sec) H2O-qmmm-gauss-9.inp -16.69361998788293 OK ( 2.26 sec) H2O-qmmm-gauss-10.inp -16.76034008277385 OK ( 2.00 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 4.21 sec) H2O-qmmm-gauss-12.inp -16.85836829399368 OK ( 2.91 sec) H2O-qmmm-gauss-13.inp -16.67363982385491 OK ( 7.21 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 5.37 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 13.84 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 3.02 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 6.85 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 6.18 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 10.11 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 10.03 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134874 OK ( 89.86 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620361095 OK ( 131.70 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-1 (43 of 194) done in 355.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-3 (73 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886793 OK ( 166.28 sec) H2O_mixed_periodic_planar.inp -17.23057683721451 OK ( 170.63 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192380 OK ( 95.19 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ps-implicit-2-2 (40 of 194) done in 434.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-6 (74 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 7.13 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 5.31 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 6.90 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 6.77 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 7.02 sec) no-gapw-1.inp 0.163450E+04 OK ( 12.29 sec) no-gapw-2.inp 0.131706E+05 OK ( 8.47 sec) no-gapw-3.inp 0.131911E+05 OK ( 9.83 sec) no-gapw-4.inp 0.320767E+03 OK ( 11.80 sec) no-gapw-5.inp 0.163501E+05 OK ( 5.81 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 7.02 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 7.09 sec) no-gapw-1-distributed.inp 0.163462E+04 OK ( 12.76 sec) no-gapw-1-replicated.inp 0.163462E+04 OK ( 12.68 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 5.81 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 5.45 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 4.91 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 3.98 sec) no-gapw-gpw-1.inp 0.161859E+04 OK ( 4.20 sec) h2-gapw-1.inp 0.236339E+02 OK ( 1.33 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 15.54 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 15.60 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nmr-6 (56 of 194) done in 188.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-slab (75 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.09 sec) c2h4.inp -311.78373390456744 OK ( 0.08 sec) ch2o.inp -475.58698781898693 OK ( 0.13 sec) ch4.inp -180.05471494670996 OK ( 0.07 sec) ch4-restart.inp -180.05471494670988 OK ( 0.04 sec) h2o.inp -348.56201315272023 OK ( 0.27 sec) h2o_lsd.inp -348.56201315083592 OK ( 0.41 sec) h2op.inp -325.35457974557704 OK ( 0.13 sec) hcn.inp -346.49686119222844 OK ( 0.07 sec) hf.inp -499.98506659307861 OK ( 0.29 sec) nh4.inp -256.98965446201606 OK ( 0.15 sec) st.inp -2068.33296096390814 OK ( 1.29 sec) ch4-ot.inp -180.05385433112988 OK ( 0.41 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 7.83 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509875 OK ( 0.44 sec) NO2-ROKS.inp -746.41195754911837 OK ( 0.45 sec) c2h4_rm1.inp -306.76506723638994 OK ( 0.08 sec) h2op_2.inp -329.25843415056784 OK ( 1.14 sec) h2po4.inp -2630.34613336959774 OK ( 5.66 sec) geom.inp -5484.98115383717595 OK ( 10.05 sec) b2h6_pm6.inp -191.26932146375506 OK ( 0.33 sec) ch2o_pm6.inp -440.23051289701004 OK ( 0.26 sec) hcn_pm6.inp -314.52868313880953 OK ( 0.23 sec) H2O-MNDOD.inp -351.41062850631886 OK ( 0.43 sec) hcl.inp -277.98253318495529 OK ( 0.08 sec) brcl.inp -421.70439235613480 OK ( 0.12 sec) sih_x.inp -96.26092844300445 OK ( 0.09 sec) sih_y.inp -96.26092844300443 OK ( 0.09 sec) tio.inp -349.24954119989445 OK ( 0.11 sec) tio_noheader.inp -349.24954119989445 OK ( 0.11 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.07 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.06 sec) h2o_gks.inp -312.50238362395925 OK ( 0.07 sec) h2o_gks_p.inp -312.50255232278312 OK ( 2.17 sec) h2o_gks_e.inp -312.28506268668946 OK ( 2.81 sec) ice-ewald-mol.inp -2502.02061965270013 OK ( 2.33 sec) ice-ewald-nomol.inp -2502.02061965270013 OK ( 2.37 sec) ice-ewald-r_cut.inp -2502.01852258319241 OK ( 2.40 sec) dimer_atprop.inp -697.08211512091032 OK ( 1.57 sec) h2o_vib.inp 1922.908930 OK ( 5.82 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest (69 of 194) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-5 (76 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212970 OK ( 69.58 sec) helium-pbe-4A.inp -5.08059541293813 OK ( 69.05 sec) helium-pbe-5A.inp -5.08297666386101 OK ( 50.65 sec) ethylene-pbe-4A.inp -26.56120428945604 OK ( 84.77 sec) furane-pbe-4A.inp -80.83277823390648 OK ( 230.66 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-pod (9 of 194) done in 508.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543639 OK ( 1.34 sec) geo_opt_cg_2pnt.inp -35.282422123859895 OK ( 1.43 sec) geo_opt_cg_fit.inp -35.282422125839915 OK ( 3.15 sec) geo_opt_cg_gold.inp -35.282422125930843 OK ( 2.84 sec) geo_opt_lbfgs.inp -35.282422125160934 OK ( 0.96 sec) cell_opt_direct_bfgs.inp -35.644084205321420 OK ( 2.02 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340725 OK ( 3.02 sec) cell_opt_direct_cg_gold.inp -35.644084195146547 OK ( 8.09 sec) cell_opt_direct_lbfgs.inp -35.644084204134352 OK ( 1.53 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653671 OK ( 7.32 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084165843203 OK ( 5.36 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938256 OK ( 12.39 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084205095915 OK ( 10.99 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084181560466 OK ( 4.03 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 1.14 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242128 OK ( 1.57 sec) cs_geo_opt_cg_fit.inp -34.165775838192339 OK ( 4.18 sec) cs_geo_opt_cg_gold.inp -34.165775835825670 OK ( 4.16 sec) cs_geo_opt_lbfgs.inp -34.165775670048284 OK ( 0.64 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233441 OK ( 1.62 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049013 OK ( 2.21 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869391366 OK ( 9.38 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212164 OK ( 0.95 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767911 OK ( 3.49 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395701729677 OK ( 3.07 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859426736 OK ( 6.83 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865610448 OK ( 5.26 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395816164624 OK ( 3.28 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266355 OK ( 1.08 sec) cell_sym_cubic.inp -129.122479135421571 OK ( 5.23 sec) cell_sym_hexagonal.inp -129.052065331544611 OK ( 6.09 sec) cell_sym_monoclinic.inp -129.286370324378709 OK ( 5.47 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702885341 OK ( 5.45 sec) cell_sym_none.inp -129.286370338488837 OK ( 5.85 sec) cell_sym_orthorhombic.inp -129.286369453214832 OK ( 5.57 sec) cell_sym_rhombohedral.inp -129.034371050819004 OK ( 4.25 sec) cell_sym_tetragonal_ab.inp -129.236924508836921 OK ( 4.75 sec) cell_sym_tetragonal_ac.inp -129.221951278581827 OK ( 4.81 sec) cell_sym_tetragonal_bc.inp -129.123186086821306 OK ( 4.47 sec) cell_sym_tetragonal.inp -129.236924508836921 OK ( 4.93 sec) cell_sym_triclinic.inp -129.286370338488837 OK ( 6.04 sec) cell_opt_constraint_none.inp -1210.562919201827754 OK ( 5.48 sec) cell_opt_constraint_xy.inp -1210.460826328288022 OK ( 6.36 sec) cell_opt_constraint_z.inp -1210.524637046745283 OK ( 5.38 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-opt (55 of 194) done in 213.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-kind (77 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gapw-3 (78 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668838972 OK ( 16.92 sec) Al2O3.inp -202.455703790513553 OK ( 14.69 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 5.62 sec) Co_complex.inp -134.129933980673741 OK ( 3.72 sec) N3_rp_md.inp -270.165560049589772 OK ( 26.67 sec) N3_dp_md.inp -270.165693708851677 OK ( 26.86 sec) N3_rp_dp_md.inp -270.165612978409001 OK ( 25.11 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest-3-4 (63 of 194) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-dm-ls-scf-3 (79 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 4.65 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 26.38 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 10.36 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 4.32 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.56 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345734 OK ( 8.03 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 9.07 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 25.82 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 16.32 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 1.58 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.88 sec) multipole_ch_dip.dbg_st.inp 0.000000013961 OK ( 5.56 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036251 OK ( 5.76 sec) multipole_ch_qu.dbg_st.inp 0.000000051383 OK ( 4.95 sec) multipole_charge.dbg_st.inp 0.000000001737 OK ( 0.67 sec) multipole_dip_qu.dbg_st.inp 0.000000032574 OK ( 5.73 sec) multipole_dipole.dbg_st.inp 0.000000010655 OK ( 5.42 sec) multipole_quadrupole.dbg_st.inp 0.000000057912 OK ( 10.65 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.04 sec) water_charge_array.inp -0.396436748361E-03 OK ( 2.01 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.21 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.22 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 3.49 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 3.54 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.70 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 3.39 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 15.81 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-1-4 (58 of 194) done in 198.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ps-implicit-2-3 (80 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718056E-002 OK ( 0.20 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.49 sec) h2o_pint_qs_nve.inp -17.137404051037041 OK ( 57.55 sec) h2o_pint_qs_nose.inp -17.129537082566618 OK ( 58.08 sec) h2o_pint_qs_nose_restart.inp -17.129536882619860 OK ( 57.48 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.28 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.30 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.30 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.31 sec) he32_only.inp -2.1415575929544138E-005 OK ( 65.65 sec) he32_only_restart.inp -1.4377236656991907E-005 OK ( 62.22 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 65.26 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 61.89 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 60.94 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Pimd/regtest-1 (22 of 194) done in 536.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-almo-1 (81 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 2.85 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 9.50 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 6.82 sec) o2-gapw-uks-1.inp 0.754628E+03 OK ( 21.35 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 2.62 sec) c2h2_list-1.inp 0.287924E+03 OK ( 13.71 sec) no_list-1.inp 0.587007E+03 OK ( 12.91 sec) h2o-no2-selected-states-1.inp 0.431547E+03 OK ( 15.49 sec) h2o-no2-selected-states-2.inp 0.323211E+03 OK ( 18.51 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 9.03 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 7.38 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 6.96 sec) o2-gapw-uks-restart-1.inp 0.754628E+03 OK ( 21.15 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nmr-4 (65 of 194) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-5-vib (82 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005869 OK ( 17.73 sec) H2_dist_0.9_pao.inp -1.153696829899644 OK ( 18.91 sec) H2_dist_1.2_pao.inp -1.105593015895880 OK ( 16.21 sec) H2_dist_0.9_GP.inp -1.153605590905072 OK ( 3.16 sec) H2_dist_0.9_NN.inp -1.153602373735751 OK ( 7.93 sec) H2_dist_0.9_LAZY.inp -1.153510619358590 OK ( 3.07 sec) H2_GP_pot_checkforces.inp - OK ( 23.91 sec) H2_GP_overlap_checkforces.inp - OK ( 20.53 sec) H2_GP_r12_checkforces.inp - OK ( 24.38 sec) H2_LAZY_checkforces.inp - OK ( 23.66 sec) H2_NN_r12_checkforces.inp - OK ( 27.12 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-pao-4 (62 of 194) done in 192.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ot-2 (83 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.03 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.03 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.03 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.03 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.03 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.04 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444427 OK ( 0.04 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.04 sec) 1H2_PBE.inp -1.15888443195058 OK ( 72.25 sec) 3H2_PBE.inp -0.79527067237622 OK ( 122.31 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 71.75 sec) 3H2_PBEsol.inp -0.77570074529878 OK ( 121.60 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-xc (48 of 194) done in 396.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-7-2 (84 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.28 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 80.05 sec) deca_cg.inp -0.710872118265616 OK ( 1.66 sec) deca_sc.inp -0.252779471272459 OK ( 3.41 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.14 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.34 sec) nacl_cg.inp -160.303854183949824 OK ( 9.51 sec) nacl_sc.inp -160.303854183861290 OK ( 20.40 sec) quartz_cg.inp 0.110910625643E+02 OK ( 34.49 sec) quartz_sc.inp 0.110910625668E+02 OK ( 34.03 sec) flibe.inp -0.117512040363E+01 OK ( 0.37 sec) fli_small1.inp 1.310083443876858 OK ( 0.11 sec) fli_small2.inp -0.280532103030175 OK ( 0.11 sec) fli_small3.inp -0.204261021617205 OK ( 0.12 sec) KCl.inp -24.179348645557038 OK ( 16.31 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-pol (64 of 194) done in 208.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-polar (85 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 20.48 sec) MC_QS_restart.inp -51.34909000 OK ( 25.09 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 3.28 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.87 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.94 sec) canonical.inp 0.55333815 OK ( 0.25 sec) canonical_bias.inp 0.38566238 OK ( 0.98 sec) virial.inp -.723498E+03 OK ( 0.97 sec) hmc.inp -2.49775342 OK ( 46.51 sec) MC_QS_cluster.inp -123.50714373283499 OK ( 159.10 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/MC/regtest (57 of 194) done in 270.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest-4 (86 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.128170E-02 OK ( 23.61 sec) NO2-EPR-2.inp -0.142773E-02 OK ( 37.00 sec) NO2-EPR-3.inp -0.166564E-02 OK ( 27.57 sec) NO2-EPR-keys-1.inp -0.130768E-02 OK ( 18.77 sec) H2Om.inp -75.90112324269238 OK ( 41.09 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-epr-1 (70 of 194) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nonortho (87 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 10.08 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 9.81 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 10.25 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 9.90 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 11.03 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 10.56 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 10.55 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 10.17 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 10.33 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 10.01 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 9.98 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 10.37 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 9.88 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 9.72 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 37.72 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nmr-1 (66 of 194) done in 187.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-almo-trustr (88 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718458 OK ( 18.40 sec) wfn_mix_1.inp -16.04727317022392 OK ( 4.42 sec) wfn_mix_2.inp -17.19408422718460 OK ( 33.27 sec) wfn_mix_loc-0.inp -17.18852591875706 OK ( 17.88 sec) wfn_mix_loc-1.inp -16.86459883779020 OK ( 17.36 sec) wfn_mix_loc_mark-0.inp -17.18852591875706 OK ( 18.57 sec) wfn_mix_loc_mark-1.inp -16.75084004876646 OK ( 12.57 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 29.18 sec) H2O-delta-01.inp -16.81088193411485 OK ( 106.55 sec) H2O-delta-02.inp -17.17819891050900 OK ( 51.10 sec) H2O-delta-03.inp -16.81088185881686 OK ( 110.02 sec) H2O-delta-04.inp -17.17819854564586 OK ( 54.05 sec) H2O_added_mos_emd.inp -17.16616425765392 OK ( 24.49 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-rtp-3 (41 of 194) done in 504.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-6-2 (89 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.25 sec) h2o_rtp.inp -5.76549019124211 OK ( 22.45 sec) h2o_emd.inp -5.76683221354591 OK ( 9.86 sec) si8_wan.inp -14.36403406802524 OK ( 6.33 sec) si_kp.inp -14.75266668155253 OK ( 8.88 sec) tmol.inp -41.90853885813243 OK ( 1.08 sec) ch2o.inp -7.84456570305607 OK ( 0.23 sec) ch2o_print.inp -7.84456570305607 OK ( 0.49 sec) ch2o_cube.inp -7.84456570305607 OK ( 8.25 sec) ch2o_dens.inp -7.84456570305608 OK ( 6.34 sec) ch2o_loc.inp -13.55045387785842 OK ( 2.79 sec) ch2o_mos.inp -7.84456570305607 OK ( 2.37 sec) si_print.inp -14.75266668154361 OK ( 6.00 sec) si_band.inp -14.75266668154361 OK ( 5.81 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.34 sec) graphite-stm.inp -7.91352193418832 OK ( 34.97 sec) si_dos.inp -14.75266668154361 OK ( 5.79 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-3 (73 of 194) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-md-extrap (90 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 4.63 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 4.22 sec) JAC_distr.inp -0.123353543684E+03 OK ( 44.90 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 1.14 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.36 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 3.24 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.79 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 4.10 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.84 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.45 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.20 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.28 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.24 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.52 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 4.08 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 4.08 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 4.13 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 4.32 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 4.31 sec) cubane_15.inp 0.1143720633 OK ( 1.87 sec) cubane_0.inp 0.1143720633 OK ( 1.92 sec) cf_genpot_debug.inp - OK ( 0.68 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 6.77 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 4.19 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.77 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.11 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.10 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 1.56 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 1.47 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 1.73 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 1.71 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-6 (74 of 194) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-2-2 (91 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-rel h2o-1.inp -75.93975427734406 OK ( 28.35 sec) h2o-2.inp -75.93978939363173 OK ( 28.36 sec) h2o-3.inp -75.94409355551423 OK ( 99.19 sec) h2o-4.inp -75.95928403994817 OK ( 105.48 sec) h2o-5.inp -75.51398967353281 OK ( 92.34 sec) Hg_rel.inp -19596.66535590155399 OK ( 257.86 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-rel (31 of 194) done in 615.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/LIBTEST (92 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672848 OK ( 204.43 sec) H2plus2_implicit_md.inp -0.480570779548885 OK ( 134.89 sec) Hplus_dbl_cstr_md.inp -0.240556884153807 OK ( 71.31 sec) H2O_dbl_cstr_otcg.inp -17.21985837788628 OK ( 80.80 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ps-implicit-2-1 (44 of 194) done in 494.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-rtp-2 (93 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest-4 4ring1.inp -596.99320480628012 OK ( 3.48 sec) 4ring2.inp -596.99253716516534 OK ( 3.39 sec) 5ring1.inp -747.21035426292531 OK ( 3.29 sec) 5ring2.inp -747.21035426292553 OK ( 3.33 sec) 5ring3.inp -747.20965558441821 OK ( 3.25 sec) 6ring1.inp -896.90110401255276 OK ( 3.20 sec) 6ring2.inp -896.90118006226896 OK ( 3.21 sec) 6ring3.inp -896.90058084917962 OK ( 3.16 sec) 6ring4.inp -896.90057395792269 OK ( 3.19 sec) 6ring5.inp -896.90289451061528 OK ( 3.27 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest-4 (86 of 194) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-3 (94 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 17.49 sec) hcn_ts_r.inp 0.0841824082 OK ( 17.32 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 15.29 sec) hcn_ts_fix_e.inp -0.0641024055 OK ( 35.41 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 34.75 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 35.18 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 34.92 sec) hcn_md.inp -16.50121471895411 OK ( 19.40 sec) hcn_meta_coord.inp -16.65113632013795 OK ( 22.31 sec) hcn_meta_chaincoord.inp -16.64019903493688 OK ( 21.76 sec) hcn_meta_chaincoord_kind.inp -16.64019903493688 OK ( 21.31 sec) H2O_meta_pop.inp -17.15519748046470 OK ( 25.27 sec) H2O_meta_langevin.inp -17.16840571843516 OK ( 31.76 sec) Au13ico_mtd.inp -433.32355790139218 OK ( 126.30 sec) Au12_rmsd_AB_mtd.inp -397.79481882162332 OK ( 87.32 sec) Au12_rmsd_A_mtd.inp -397.77606915974258 OK ( 87.35 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-2-3 (28 of 194) done in 640.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-dm-ls-scf-1 (95 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 45.28 sec) JAC_us.inp -0.123302841454E+03 OK ( 45.48 sec) JAC_gen.inp -0.125331681881E+03 OK ( 46.51 sec) arginine.inp 0.109450724370E+00 OK ( 0.64 sec) arginine0.inp 0.115267385339E+00 OK ( 0.45 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.45 sec) water_reord.inp 0.183700943310E-02 OK ( 4.12 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.67 sec) liquid.inp -0.857747949868E+02 OK ( 4.02 sec) wat125.inp -0.201482786158E+01 OK ( 1.40 sec) wat125_Tanneal.inp 125.766658 OK ( 1.39 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 1.40 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.14 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.13 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.13 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.56 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 3.77 sec) acn-2.inp - OK ( 1.52 sec) H2OFe-5_75-2.inp - OK ( 2.20 sec) I3.inp 0.130398739829E+02 OK ( 0.41 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-5 (72 of 194) done in 173.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-2-erf (96 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600118148932 OK ( 40.84 sec) 2H2O_dpa_2.inp -34.38595234162780 OK ( 41.68 sec) 2H2O_dpa_3.inp -34.38555817113608 OK ( 43.33 sec) 2H2O_dpa_4.inp -34.32111642447596 OK ( 34.76 sec) 2H2O_dpa_5.inp -34.38555819456121 OK ( 69.22 sec) 2H2O_dpa_6.inp -34.32111642241412 OK ( 60.47 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-lrigpw-2 (61 of 194) done in 295.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nmr-5 (97 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223698 OK ( 46.73 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 46.45 sec) c2h2-gpw-off.inp -12.47387109223697 OK ( 46.13 sec) c2h2-gpw-off.inp 0.261219 OK ( 46.57 sec) c2h2-gpw-reduce.inp -12.47387109223699 OK ( 46.27 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 46.11 sec) c2h2-gpw-restore.inp -12.47387109223698 OK ( 45.99 sec) c2h2-gpw-restore.inp 0.261219 OK ( 46.67 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-lvlshift (52 of 194) done in 376.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-hole-funct (98 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.28 sec) wat_freq_norot.inp 1736.710173 OK ( 0.27 sec) wat_freq_freeze.inp -37.593284 OK ( 0.17 sec) wat_mode_sel.inp - OK ( 0.14 sec) wat_mode_sel_range.inp - OK ( 0.13 sec) wat_md_vib_init.inp 165.643778 OK ( 0.10 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.63 sec) N3dye_geoopt.inp 0.5616272352 OK ( 68.08 sec) N3dye_vib_bfgs.inp 1503.826492 OK ( 16.57 sec) N3dye_vib_bfgs2.inp 1721.151833 OK ( 5.72 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 6.28 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 5.77 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.92 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 5.64 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-5-vib (82 of 194) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sccs-1 (99 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ot-1 H2O.inp -17.13993294347304 OK ( 7.03 sec) H2O-print.inp -17.13993294347304 OK ( 14.51 sec) H2O-OT-1.inp -17.13993288711852 OK ( 7.14 sec) H2O-OT-2.inp -17.13993271169254 OK ( 6.10 sec) H2O-OT-3.inp -17.14010565296124 OK ( 22.52 sec) H2O-OT-4.inp -17.13983663796182 OK ( 3.55 sec) H2O-OT-5.inp -17.14028120016571 OK ( 1.77 sec) H2O-OT-6.inp -17.14023441038941 OK ( 11.16 sec) H2-1.inp -0.81434928939889 OK ( 13.79 sec) H2-2.inp -0.80551808334122 OK ( 10.62 sec) H2-3.inp -0.81893458480540 OK ( 13.44 sec) Ar-14.inp -20.95260103651541 OK ( 1.13 sec) Ar-15.inp -20.94915328744440 OK ( 1.58 sec) Ar-16.inp -20.95260103651541 OK ( 1.10 sec) Ar-17.inp -20.94915310647808 OK ( 1.26 sec) Ar-18.inp -20.95260103651541 OK ( 1.10 sec) Ar-19.inp -20.94915329488925 OK ( 1.43 sec) Ar-20.inp -20.95260103651541 OK ( 1.04 sec) Ar-21.inp -20.94915329581157 OK ( 1.26 sec) H2O-7.inp -16.61131960956055 OK ( 1.58 sec) H2O-8.inp -16.81098263922691 OK ( 4.64 sec) H2O-9.inp -16.81101028393626 OK ( 2.76 sec) H2O-10.inp -16.81101154661029 OK ( 3.43 sec) H2O-OT-ASPC-1.inp -17.13993294752103 OK ( 11.19 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 10.53 sec) H2O-OT-ASPC-3.inp -17.13994199189048 OK ( 15.16 sec) H2O-OT-ASPC-4.inp -17.13994198373829 OK ( 14.37 sec) H2O-OT-ASPC-5.inp -17.13993068768174 OK ( 6.63 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 6.84 sec) H2O-bs_input.inp -17.13993294347304 OK ( 6.89 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 11.61 sec) H2O-broyden-2.inp -17.16049547928561 OK ( 12.31 sec) H2O-inverse_up.inp -17.14017488222628 OK ( 9.49 sec) H2O-magnetic.inp 0.00000000 OK ( 3.77 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ot-1 (67 of 194) done in 258.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-bs (100 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731288209 OK ( 38.38 sec) H2_tz2p_lri_diag.inp -1.05776908392909 OK ( 12.14 sec) H2_tz2p_lri_ot.inp -1.10263848159222 OK ( 11.47 sec) O2_opt_lribas.inp 0.0001055025 OK ( 14.74 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 14.63 sec) O2_debug_ints.inp - OK ( 14.12 sec) H2O_lri_stress.inp -17.14960221355877 OK ( 8.06 sec) H2O_lri_inv_autoselect.inp -17.14529622380773 OK ( 3.79 sec) H2O_lri_shg.inp -10.25090613732515 OK ( 6.14 sec) H2O_lri_molopt.inp -17.16069008699695 OK ( 44.54 sec) H2O_lri_ppl.inp 0.00096169 OK ( 45.16 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-lrigpw (71 of 194) done in 219.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-tddfpt (101 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/LIBTEST test_01.inp - OK ( 10.20 sec) test_02.inp - OK ( 4.78 sec) test_pw.inp - OK ( 0.80 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 ( 0.10 sec) test_cp_fm_gemm_02.inp - OK ( 0.14 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.10 sec) dbcsr_multistack.inp - OK ( 0.63 sec) dbcsr_types.inp - OK ( 0.36 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.81 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.68 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.50 sec) dbcsr_blocks_04.inp 21304439095.777737 OK ( 0.58 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.51 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.30 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.30 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.32 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.28 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.27 sec) dbcsr_io_1.inp - OK ( 0.13 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 8.78 sec) test_eri_mme_accuracy.inp - OK ( 4.65 sec) test_eri_mme_accuracy_longrange.inp - OK ( 4.67 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 4.31 sec) test_eri_mme_performance.inp - OK ( 5.64 sec) test_minimax.inp - OK ( 0.80 sec) test_shg_integrals_01.inp - OK ( 5.44 sec) test_shg_integrals_02.inp - OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/LIBTEST (92 of 194) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-3 (102 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796693 OK ( 0.89 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196072 OK ( 0.91 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.94 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633919 OK ( 0.96 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.95 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.98 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.99 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178600 OK ( 0.99 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126082 OK ( 1.01 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 1.04 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555362 OK ( 1.05 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093564 OK ( 1.09 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 1.40 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 4.18 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146547 OK ( 4.18 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382167 OK ( 4.55 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 5.76 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-2-erf (96 of 194) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sccs-3 (103 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/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 ( 0.65 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.95 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310654 OK ( 1.17 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672486 OK ( 1.04 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742023 OK ( 1.06 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333527 OK ( 1.35 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839595 OK ( 1.40 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699252 OK ( 1.52 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934863 OK ( 1.47 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 1.00 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410247 OK ( 1.10 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843899 OK ( 1.08 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997892 OK ( 1.03 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055735 OK ( 1.46 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735282 OK ( 1.34 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106090 OK ( 1.47 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 1.40 sec) UO2-switch2binary_restart-1.inp -77.426302152735076 OK ( 1.27 sec) UO2-switch2binary_restart-2.inp -77.379440574248108 OK ( 1.21 sec) UO2-switch2binary_restart-3.inp -77.372160495539944 OK ( 1.20 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763692 OK ( 1.52 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559542 OK ( 1.36 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520795 OK ( 1.78 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293589 OK ( 1.99 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617155 OK ( 2.94 sec) UO2-2x2x2-genpot_units.inp -77.461096432231230 OK ( 1.52 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232638 OK ( 0.98 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309685 OK ( 1.26 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722330 OK ( 1.48 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219568 OK ( 1.80 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455232 OK ( 1.03 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101418 OK ( 1.33 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618227 OK ( 1.32 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460292 OK ( 1.92 sec) UO2-2x2x2-cascade-1.inp -77.223324647986914 OK ( 5.72 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455232 OK ( 0.96 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115036 OK ( 1.35 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089781 OK ( 1.05 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 1.00 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266506 OK ( 1.46 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972895 OK ( 1.01 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232638 OK ( 0.98 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377340 OK ( 1.41 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543843 OK ( 1.08 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.98 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915266 OK ( 1.29 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499231 OK ( 1.04 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070409 OK ( 1.31 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068562 OK ( 0.95 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070907 OK ( 0.94 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827844986 OK ( 1.27 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827849817 OK ( 0.61 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855189 OK ( 0.68 sec) UO2-4x4x4-fixd.inp -619.588154772225380 OK ( 2.64 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 3.78 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 3.68 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 4.51 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 2.95 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-7-2 (84 of 194) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/ATOM/regtest-1 (104 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 4.39 sec) H2O-6.inp -17.14603641519601 OK ( 1.72 sec) H2-geo-1.inp -0.58531808516641 OK ( 4.61 sec) H2-geo-2.inp -1.12365243716354 OK ( 15.32 sec) H2-geo-3.inp -1.12364549811055 OK ( 12.62 sec) H2-geo-4.inp -1.09108573600833 OK ( 36.55 sec) H2-geo-5.inp -1.15154865139811 OK ( 83.90 sec) Cu.inp -64.51883502594852 OK ( 6.40 sec) H2O-debug-1.inp -8.12084591824419 OK ( 17.04 sec) H2O-debug-2.inp -16.00183627257293 OK ( 6.50 sec) H2O-debug-3.inp -15.74262975093195 OK ( 3.21 sec) H2O-debug-4.inp -15.74262975093195 OK ( 3.44 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 27.48 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 52.51 sec) H2O-debug-7.inp -34.01122049555030 OK ( 43.87 sec) C2H4-meta.inp -14.34735860769572 OK ( 4.25 sec) test-pdb.inp -115.77996962516330 OK ( 19.02 sec) H2O+SC.inp - OK ( 7.92 sec) spin_restraint.inp -4.63868802467651 OK ( 9.92 sec) H2O-meta_g.inp -17.16168353866057 OK ( 25.93 sec) H2O-meta_hydro.inp -77.65379785769171 OK ( 29.99 sec) H2O-7.inp -17.14737299451046 OK ( 7.45 sec) H2O_wavelet_free.inp -16.59417144640716 OK ( 6.88 sec) H2O_wavelet_free2.inp -16.58217277110941 OK ( 6.42 sec) H2O_wavelet_XZ.inp -16.58705134722980 OK ( 5.38 sec) NO2-EFG-1.inp 0.2895206349765083E+00 OK ( 4.31 sec) H2O-8.inp -16.99998002342144 OK ( 3.85 sec) H2O-9.inp -17.16151288984376 OK ( 25.33 sec) H.inp -0.40345508311902 OK ( 4.67 sec) basis_none_1.inp -17.10569678759878 OK ( 45.33 sec) basis_none_2.inp -17.11076726695870 OK ( 35.01 sec) cell-1.inp -21.0495583581 OK ( 3.11 sec) cell-2.inp -21.0496558677 OK ( 2.70 sec) He3_multi_ddapc.inp -7.33496693696059 OK ( 4.82 sec) N.inp -9.66927782045849 OK ( 3.04 sec) N_notfixedMM.inp -9.66080047890001 OK ( 3.04 sec) h2o-otdiag.inp -17.09951347030725 OK ( 4.65 sec) h2o-diag.inp -16.10105776251689 OK ( 1.72 sec) h2o-diag-sub.inp -17.10796281427773 OK ( 4.63 sec) h2o-otdiag-lsd.inp -12.43939517338365 OK ( 4.98 sec) H2O-extpot.inp -17.140002715569008 OK ( 17.93 sec) H-extpot.inp 0.367583149161544 OK ( 4.57 sec) H2O-analytic_vee.inp -17.165089831918646 OK ( 21.78 sec) H2O-read_cube.inp -17.165069594404653 OK ( 14.08 sec) 2H2O_meta_welltemp.inp -34.16302155139707 OK ( 17.86 sec) ND3_meta_welltemp.inp -11.80921591725154 OK ( 7.79 sec) H2O-gapw.inp -17.13880431623734 OK ( 8.82 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-4 (27 of 194) done in 708.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/NNP/regtest-1 (105 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 3.58 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 5.71 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 3.95 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 3.71 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 3.63 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 3.94 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 2.01 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 3.58 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 1.74 sec) H2-rtp-efield.inp -0.82968796540244 OK ( 6.11 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 7.97 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 8.54 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 7.37 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 3.59 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467569 OK ( 14.94 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-rtp-2 (93 of 194) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-7 (106 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gapw-3 CO.inp -113.27555193628866 OK ( 26.09 sec) CO_xastpxhh.inp -103.60211898340933 OK ( 73.86 sec) CO_xastpval.inp -113.27555193676093 OK ( 3.64 sec) CO_xastpxhh_loclist.inp -89.94440214365490 OK ( 14.26 sec) CO_xes_core1homo0.inp -112.77416154443686 OK ( 34.01 sec) CO_xes_core0.5.inp -103.51266887220278 OK ( 67.41 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gapw-3 (78 of 194) done in 223.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-1-3 (107 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 9.55 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 9.41 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 3.88 sec) o2-gapw-uks-1.inp 0.754628E+03 OK ( 21.53 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 21.37 sec) o2-gapw-uks-4.inp 0.766763E+03 OK ( 8.83 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nmr-5 (97 of 194) done in 78.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/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 ( 0.38 sec) silicon_cluster_4.inp -14.5520435455 OK ( 1.26 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.42 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.64 sec) al2o3.inp -0.281494799779E+03 OK ( 3.38 sec) al2o3-res.inp -0.281518554272E+03 OK ( 7.70 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.87 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.88 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.96 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 1.22 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.31 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.38 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.34 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.73 sec) NaCl.inp -0.754271873807E+02 OK ( 1.55 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 1.69 sec) water_2_TS.inp -0.0007023080 OK ( 15.61 sec) water_2_TS_CG.inp -0.0034700359 OK ( 35.90 sec) argon.inp -0.0001787063 OK ( 2.71 sec) 2d_pot.inp -0.3565466437 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.83 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.86 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.13 sec) agpt.inp -0.292077327941E+01 OK ( 1.00 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.25 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.10 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.12 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-3 (94 of 194) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-stress (108 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-2-swave (109 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414047 OK ( 4.43 sec) H2O-gapw-all.inp -75.88129901177524 OK ( 5.19 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 1.53 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 1.54 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 1.52 sec) H2O-gapwxc-gth.inp -17.16421780562356 OK ( 14.45 sec) H2S-gapw.inp -11.26886317831776 OK ( 4.17 sec) HF_gapw_all_LB.inp -98.78814781395104 OK ( 5.42 sec) OF_gapw_all_lsd_LB.inp -174.10093735008567 OK ( 12.32 sec) H-gapw-all.inp -0.49303180665610 OK ( 2.23 sec) He2-all.inp -5.00398521082518 OK ( 2.85 sec) He2-all-md.inp -5.02915069972225 OK ( 17.74 sec) H2O-gapw-gth-pvh.inp -17.16034506414047 OK ( 4.65 sec) H2O-gapw-all_noortho.inp -75.88145710711740 OK ( 9.45 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 2.38 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 2.49 sec) Be_GAPW.inp -14.78558413889739 OK ( 2.17 sec) Na_atom.inp -154.80563563672825 OK ( 20.04 sec) h2o_dist.inp -17.10541211310300 OK ( 9.16 sec) H2S-gapw-gop.inp -11.25667348799462 OK ( 11.64 sec) H2S-gapw-ot.inp -11.03318649928658 OK ( 4.14 sec) H2S-gapw-gop-ot.inp -11.25777225805321 OK ( 11.59 sec) xrd.inp - OK ( 4.63 sec) HF_gapw_TPSS.inp -100.48684877596547 OK ( 285.97 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gapw (53 of 194) done in 453.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-4-3 (110 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167798 OK ( 1.78 sec) N3-2.inp -29.65932125325526 OK ( 8.47 sec) N3-3.inp -29.49104040701233 OK ( 9.65 sec) N3-4.inp -29.21393266856544 OK ( 9.48 sec) N3-5.inp -29.50636857423584 OK ( 20.98 sec) N3-6.inp -29.47155900790340 OK ( 9.72 sec) N3-7.inp -29.34245996471638 OK ( 14.83 sec) N3-8.inp -27.49588880550961 OK ( 10.03 sec) N3-9.inp -29.51855188789944 OK ( 8.72 sec) N3-10.inp -29.76885496566254 OK ( 6.01 sec) H2O-sic-ad-1.inp -16.09479367271414 OK ( 2.55 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 3.01 sec) H-1.inp -0.48747822927140 OK ( 0.99 sec) H-2.inp -0.48747588716604 OK ( 1.06 sec) H2O-1.inp -15.42239209735920 OK ( 1.00 sec) H2O.inp -17.16150637179483 OK ( 5.92 sec) H2O-dist-1.inp -34.28553811389265 OK ( 3.84 sec) H2O-dist-2.inp -34.28553811389265 OK ( 3.83 sec) H2O-dist-3.inp -34.28553811389265 OK ( 3.81 sec) H2O-dist-4.inp -34.28553811389265 OK ( 3.86 sec) H2O-dist-8.inp -33.47012389900989 OK ( 0.92 sec) H2_trip.inp -0.71619563505473 OK ( 2.54 sec) C-sic-1.inp -5.25260234791279 OK ( 4.96 sec) C-sic-2.inp -5.28420620593517 OK ( 3.40 sec) C_ot.inp -5.33746454516257 OK ( 1.93 sec) C_fermi.inp -5.34109284627949 OK ( 1.66 sec) Al_fermi.inp -8.17296838715155 OK ( 24.85 sec) H2O-plan-2.inp - OK ( 5.85 sec) H2O-plan-3.inp - OK ( 6.01 sec) H2O-broy.inp -15.92280592863549 OK ( 2.32 sec) H2O-dist-17.inp -33.47012389900989 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ot-2 (83 of 194) done in 199.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-4 (111 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-kind ch2o_1.inp -22.56644338703078 OK ( 3.83 sec) ch2o_2.inp -22.56644338703078 OK ( 3.76 sec) ch2o_3.inp -59.93603129436666 OK ( 3.77 sec) ch2o_4.inp -59.93603129436666 OK ( 3.71 sec) ch2o_5.inp -22.56644338703078 OK ( 3.63 sec) ch2o_6.inp -59.93603129436666 OK ( 3.71 sec) ch2o_7.inp -22.56644338703078 OK ( 3.65 sec) ch2o_8.inp -22.56644338703078 OK ( 3.64 sec) ch2o_9.inp -22.56644338703078 OK ( 3.57 sec) H2_upf.inp -1.13501865758828 OK ( 39.69 sec) H2O_upf.inp -17.11481109881024 OK ( 70.95 sec) CH2O_upf.inp -22.74199184907890 OK ( 105.88 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-kind (77 of 194) done in 256.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-1-2 (112 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134670 OK ( 165.59 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041636 OK ( 67.54 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ps-implicit-2-3 (80 of 194) done in 235.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-image (113 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130709 OK ( 0.97 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329913 OK ( 0.91 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.93 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743670 OK ( 0.95 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.95 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724426 OK ( 0.98 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 0.98 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.93 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974591 OK ( 1.02 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 0.97 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 1.00 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 1.05 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532483 OK ( 1.30 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 1.20 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 1.42 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602525 OK ( 1.99 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 11.39 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-2-swave (109 of 194) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-6-4 (114 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021755 OK ( 6.96 sec) extrap-2.inp -34.29743946996328 OK ( 8.51 sec) extrap-3.inp -34.29743946992825 OK ( 7.76 sec) extrap-4.inp -23.96820620700136 OK ( 8.57 sec) extrap-5.inp -34.29743946992825 OK ( 7.53 sec) extrap-6.inp -34.29743970376204 OK ( 7.51 sec) extrap-7.inp -24.76638357918701 OK ( 8.76 sec) extrap-8.inp -34.29743792263582 OK ( 6.29 sec) extrap-9.inp -34.29743942804505 OK ( 9.03 sec) extrap-10.inp -34.29743946992825 OK ( 7.63 sec) extrap-1-far.inp -34.03789069166127 OK ( 6.86 sec) extrap-2-far.inp -34.03789067208657 OK ( 6.65 sec) extrap-3-far.inp -34.03789067213825 OK ( 6.87 sec) extrap-4-far.inp -34.03789067214898 OK ( 7.08 sec) extrap-5-far.inp -34.03789067213825 OK ( 6.79 sec) extrap-6-far.inp -34.03789055570317 OK ( 7.17 sec) extrap-7-far.inp -34.03789064672529 OK ( 8.16 sec) extrap-8-far.inp -34.03789067213739 OK ( 6.76 sec) extrap-9-far.inp -34.03789088339506 OK ( 9.26 sec) extrap-10-far.inp -34.03789067213825 OK ( 6.71 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-md-extrap (90 of 194) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ot-1-vib (115 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 2.34 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 57.93 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 18.83 sec) H2O_md_polar.inp 0.614320139535 OK ( 105.00 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.27 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.28 sec) h2o_LRraman_LRI.inp 0.004262343202 OK ( 5.25 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-polar (85 of 194) done in 194.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-2 (116 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359914 OK ( 93.31 sec) almo-md-full-x-then-scf.inp -136.986095054991750 OK ( 131.64 sec) almo-md-no-aspc.inp -136.473484272129667 OK ( 47.56 sec) xalmo-scf-md.inp -136.705599283542256 OK ( 93.70 sec) almo-md.inp -136.622582484212330 OK ( 53.04 sec) almo-md-wannier.inp -136.473478973446589 OK ( 33.07 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-almo-md (59 of 194) done in 455.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-dm-ls-scf-2 (117 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/ATOM/regtest-1 Ac.inp -24338.791030113945 OK ( 0.18 sec) Ag.inp -5315.691187428914 OK ( 1.26 sec) Al.inp -242.815232497788 OK ( 0.73 sec) Am.inp -30427.792798442013 OK ( 1.57 sec) Ar.inp -526.694446799817 OK ( 0.65 sec) As.inp -2260.822276847685 OK ( 1.05 sec) At.inp -21838.167125322652 OK ( 0.14 sec) Au.inp -19017.203789898020 OK ( 0.39 sec) Ba.inp -8135.267022793064 OK ( 0.30 sec) Be.inp -12.028666750855 OK ( 0.09 sec) Bi.inp -21538.492056252559 OK ( 1.84 sec) B.inp -24.642996122822 OK ( 0.84 sec) Bk.inp -29092.102935137096 OK ( 0.70 sec) Br.inp -2573.230344502088 OK ( 0.09 sec) Ca.inp -36.624348718726 OK ( 0.12 sec) Cd.inp -4755.162250522526 OK ( 0.05 sec) Ce.inp -7580.953295739560 OK ( 0.41 sec) Cf.inp -32945.088998310421 OK ( 0.28 sec) C.inp -37.800453482379 OK ( 0.67 sec) Cl.inp -12.014421996940 OK ( 0.12 sec) Cm.inp -32145.587504855044 OK ( 0.27 sec) Co.inp -1380.064008932948 OK ( 0.59 sec) Cr.inp -1048.280115347614 OK ( 0.62 sec) Cs.inp -7783.852858866990 OK ( 1.08 sec) Cu.inp -1660.947580362263 OK ( 1.25 sec) Dy.inp -12424.359254432240 OK ( 0.91 sec) Er.inp -13365.376348109554 OK ( 0.73 sec) Es.inp -28975.418149043027 OK ( 0.05 sec) Eu.inp -11038.900942216120 OK ( 0.85 sec) Fe.inp -1269.185907354047 OK ( 0.07 sec) F.inp -24.155930244393 OK ( 0.09 sec) Fm.inp -31274.345815344699 OK ( 0.69 sec) Fr.inp -24256.533496930413 OK ( 0.74 sec) Ga.inp -141.305136524845 OK ( 0.19 sec) Gd.inp -10382.687670791553 OK ( 0.44 sec) Ge.inp -2076.605271023543 OK ( 1.27 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084743 OK ( 0.31 sec) Hg.inp -18489.969415112191 OK ( 1.83 sec) H.inp -0.457648648451 OK ( 0.05 sec) Ho.inp -12061.463640656404 OK ( 0.74 sec) I.inp -6277.337937891351 OK ( 0.04 sec) In.inp -5742.002592064515 OK ( 0.96 sec) Ir.inp -16809.392853649326 OK ( 1.15 sec) K.inp -599.894767798057 OK ( 0.04 sec) Kr.inp -1202.238539503368 OK ( 0.22 sec) La.inp -8907.178393447997 OK ( 0.21 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558630 OK ( 0.44 sec) Lu.inp -13847.754838319996 OK ( 0.26 sec) Md.inp -32034.920390459087 OK ( 0.45 sec) Mg.inp -199.838235999810 OK ( 0.05 sec) Mn.inp -1148.426745992360 OK ( 0.55 sec) Mo.inp -7.280764062212 OK ( 0.15 sec) Na.inp -162.164361900050 OK ( 1.52 sec) Nb.inp -3788.706944734597 OK ( 0.41 sec) Nd.inp -9285.360557295478 OK ( 1.31 sec) Ne.inp -128.741292431383 OK ( 1.19 sec) Ni.inp -1507.584369129005 OK ( 1.08 sec) N.inp -54.324392743876 OK ( 0.23 sec) No.inp -32781.062987846926 OK ( 0.27 sec) Np.inp -26324.227023421827 OK ( 0.25 sec) O.inp -74.916452218172 OK ( 0.21 sec) Os.inp -16293.593739778880 OK ( 0.61 sec) Pa.inp -25009.637645804229 OK ( 0.65 sec) Pb.inp -19523.620036653556 OK ( 1.18 sec) Pd.inp -4937.941493761919 OK ( 1.22 sec) P.inp -341.025422074612 OK ( 1.83 sec) Pm.inp -9651.249736044907 OK ( 0.72 sec) Po.inp -20670.502303047495 OK ( 0.64 sec) Pr.inp -8895.969300207918 OK ( 0.30 sec) Pt.inp -16995.855824396447 OK ( 0.31 sec) Pu.inp -27028.459891878829 OK ( 1.53 sec) Ra.inp -14723.104398983753 OK ( 0.15 sec) Rb.inp -2936.319637163684 OK ( 0.61 sec) Re.inp -15779.783125021495 OK ( 0.29 sec) Rh.inp -4682.991529519682 OK ( 0.14 sec) Rn.inp -21819.776384259414 OK ( 1.29 sec) Ru.inp -4438.882360361497 OK ( 0.64 sec) Sb.inp -6310.230407621438 OK ( 0.58 sec) Sc.inp -758.665287388328 OK ( 0.44 sec) Se.inp -2401.120959563854 OK ( 0.91 sec) Si.inp -289.360567005379 OK ( 0.63 sec) S.inp -398.093297681921 OK ( 0.68 sec) Sm.inp -10038.122558654799 OK ( 1.35 sec) Sn.inp -6019.814831869664 OK ( 0.62 sec) Sr.inp -3129.388218546493 OK ( 0.48 sec) Ta.inp -14795.474901677377 OK ( 0.74 sec) Tb.inp -11229.649115708396 OK ( 0.41 sec) Tc.inp -4206.714144398889 OK ( 0.29 sec) Te.inp -6614.277191170428 OK ( 1.19 sec) Th.inp -24362.665311390007 OK ( 1.21 sec) Ti.inp -849.069869775764 OK ( 0.83 sec) Tl.inp -18964.980392422694 OK ( 0.37 sec) Tm.inp -12943.673231341232 OK ( 1.31 sec) U.inp -25598.130377186135 OK ( 1.64 sec) V.inp -941.660675122608 OK ( 0.15 sec) W.inp -15283.018032218410 OK ( 0.71 sec) Xe.inp -5307.534782330818 OK ( 0.42 sec) Yb.inp -13395.794054369171 OK ( 0.39 sec) Y.inp -3333.557345854193 OK ( 0.28 sec) Zn.inp -1699.535304184784 OK ( 0.13 sec) Zr.inp -3536.662607697579 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/ATOM/regtest-1 (104 of 194) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-chi-1 (118 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 2.09 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.55 sec) nh3-meta-ref.inp - OK ( 0.44 sec) nh3-meta-ref2.inp - OK ( 0.15 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.57 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.20 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.25 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.25 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.14 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.23 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 2.47 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.10 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.40 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.38 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.38 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.38 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.10 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.37 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.38 sec) loop.inp -0.110975214201E+01 OK ( 1.07 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.25 sec) cyhex.inp 0.334467445119E-01 OK ( 0.28 sec) cycbut.inp 0.146699955633E+00 OK ( 0.30 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.14 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.13 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.16 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.20 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.27 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.18 sec) acn_respa.inp -0.161228239673E+00 OK ( 3.04 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.34 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.58 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.34 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.33 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.33 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.31 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.19 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.26 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.23 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.57 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.67 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 1.72 sec) nh3-meta-walks_2r.inp 0.146633526513E-01 OK ( 1.59 sec) H2O-meta-combine.inp 0.104348759338E-02 OK ( 0.29 sec) lewis.inp -25.423499443424973 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-4 (111 of 194) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-4-2 (119 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.63 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.98 sec) H+.inp 0.016349647995117 OK ( 1.61 sec) ef.inp 0.000237442973528 OK ( 0.04 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.54 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.18 sec) multipole_charge.inp -15.287642442896619 OK ( 0.14 sec) multipole_charge_check.inp -15.287641646632435 OK ( 0.11 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.02 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.02 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.02 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.03 sec) multipole_zero.inp 0.113890035603409 OK ( 0.03 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 3.16 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 4.37 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 3.21 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 7.99 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 4.72 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 4.34 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 25.90 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104788 OK ( 16.83 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.53 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.98 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-1-3 (107 of 194) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/DFTB/regtest-nonscc (120 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842983 OK ( 25.37 sec) H2O-meta.inp -17.16168353866057 OK ( 25.73 sec) H2O-meta_res0.inp -17.16173774136889 OK ( 10.90 sec) H2O-meta_res1.inp -17.16200759021130 OK ( 6.28 sec) H2O-meta_res2.inp -17.16019189141383 OK ( 15.99 sec) H2O-meta_res3.inp -17.16211383662708 OK ( 15.94 sec) H2O-tpss.inp -34.47564039700949 OK ( 17.13 sec) H2O-tpss_new.inp -34.47564039700949 OK ( 15.87 sec) farming.inp - OK ( 16.37 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 27.00 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 14.90 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 15.95 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-2-2 (91 of 194) done in 213.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-dft-filtermat (121 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 4.30 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 4.24 sec) water_3_dist.inp -0.146090953012E-03 OK ( 4.20 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.62 sec) water_hbonds_dist.inp 0.757996144596E-04 OK ( 4.22 sec) ethene.inp 0.300193181240E-02 OK ( 0.50 sec) butane.inp 0.465913117368E-01 OK ( 1.84 sec) deca_ala.inp -0.103615090453E+01 OK ( 3.14 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.85 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.99 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.83 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.84 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.84 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.85 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.74 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.31 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.94 sec) h2po4.inp -0.793833783008E+01 OK ( 3.10 sec) multi_psf.inp -0.379512460146E+01 OK ( 6.27 sec) multi_frag.inp -0.417322869047E+01 OK ( 8.18 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 6.95 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.17 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469681E+03 OK ( 0.21 sec) argon_msst_damped.inp 0.393987889379E+03 OK ( 0.22 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-1-2 (112 of 194) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest-3-3 (122 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408233 OK ( 75.04 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606649 OK ( 86.70 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sccs-1 (99 of 194) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/ATOM/regtest-2 (123 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gapw-1 CO.inp -110.24233125201367 OK ( 1.88 sec) CO_xastphh.inp -100.25171072116498 OK ( 3.89 sec) CO_xastphh_r.inp -90.51322995242253 OK ( 8.07 sec) CO_xastpfh.inp -79.09997117400103 OK ( 11.12 sec) CH3SH_xastpfh_overlap.inp -430.51912534155161 OK ( 111.37 sec) CH3SH_xastpfh_list.inp -430.51907934798265 OK ( 31.54 sec) c8_pmix_gapw_all.inp -302.63376739633441 OK ( 81.41 sec) c8_pmix_gapw_all_xashh.inp -297.77088288751094 OK ( 59.55 sec) c8_broy_gapw_all.inp -303.76231051465948 OK ( 16.32 sec) c8_broy_gapw_all_xashh.inp -296.95066303777907 OK ( 156.31 sec) CO_xastpfh_gsot.inp -79.09997113686423 OK ( 12.75 sec) CO_xastpflex.inp -104.77564814878508 OK ( 51.71 sec) CO_xastpflex_c0.3l0.7.inp -96.35054493418545 OK ( 6.92 sec) CO_xastpflex_c0.3.inp -96.24333752598292 OK ( 7.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gapw-1 (51 of 194) done in 567.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/NEB/regtest-4 (124 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 28.23 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832583 OK ( 28.44 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762995 OK ( 5.46 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057248 OK ( 4.94 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241285 OK ( 1.38 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729449 OK ( 8.12 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 3.46 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835396 OK ( 22.28 sec) CH_GV09_1.0.inp -4.43307760723405 OK ( 40.82 sec) H2O_GV09_1.0.inp -13.36025091212545 OK ( 42.48 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-hole-funct (98 of 194) done in 191.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-kp-3 (125 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048716 OK ( 70.73 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110423 OK ( 86.42 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sccs-3 (103 of 194) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-4 (126 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977805 OK ( 1.12 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 5.24 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 5.32 sec) ace_ala_nme_pm6_03.inp -67.527159993648183 OK ( 5.43 sec) ace_ala_nme_pm6_04.inp -67.527160019355279 OK ( 1.58 sec) ace_ala_nme_pm6_05.inp -67.527160019355279 OK ( 1.70 sec) ace_ala_nme_pm6_06.inp -67.527160019355279 OK ( 1.72 sec) ace_ala_nme_pm6_07.inp -67.527159623815351 OK ( 5.14 sec) ace_ala_nme_pm6_08.inp -67.527159949347151 OK ( 5.57 sec) ace_ala_nme_pm6_09.inp -67.527159949347151 OK ( 5.48 sec) ace_ala_nme_pm6_10.inp -67.527159083080505 OK ( 1.58 sec) ace_ala_nme_pm6_11.inp -67.527159967702346 OK ( 1.75 sec) ace_ala_nme_pm6_12.inp -67.527159967702346 OK ( 1.69 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.70 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 1.07 sec) H2O-32-dftb-ls-6.inp -65.156509160977805 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-dm-ls-scf-2 (117 of 194) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-dft-vdw-corr-1 (127 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880883 OK ( 3.28 sec) wfn_ex2.inp -636.12635360968034 OK ( 3.02 sec) wfn_ex3.inp -636.12635356504245 OK ( 3.28 sec) wfn_ex4.inp -636.12635359101012 OK ( 3.67 sec) H2O-4.inp -636.04298707893065 OK ( 5.23 sec) LiH.inp 1.04528094398E+01 OK ( 3.58 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest-3-3 (122 of 194) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-epr-2 (128 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.11 sec) ch2o-2.inp -5.82159061359820 OK ( 0.16 sec) ch2o-3.inp -5.81373413468792 OK ( 0.16 sec) ch2o-r.inp -5.81373413468792 OK ( 0.18 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 ( 0.05 sec) h2-4.inp -0.71042952969308 OK ( 0.15 sec) h2o-32_1.inp -131.08636939008767 OK ( 1.26 sec) h2o-32_2.inp -131.07999691054351 OK ( 1.31 sec) h2o-32_3.inp -131.07520911566399 OK ( 0.83 sec) h2o-32_4.inp -131.07520911521175 OK ( 5.65 sec) MoS.inp -2.99616182900092 OK ( 0.98 sec) n2.inp -4.86560729572791 OK ( 0.94 sec) s2.inp -4.83731808711857 OK ( 0.18 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.10 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.98 sec) h2o-32_atprop.inp -131.08636939008767 OK ( 1.31 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 ( 0.93 sec) si_kp2.inp - OK ( 11.68 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/DFTB/regtest-nonscc (120 of 194) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-meta (129 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 10.09 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 10.42 sec) O2-uks-chi-gpw-1.inp 0.102367E+03 OK ( 17.73 sec) O2-uks-chi-gpw-2.inp 0.102367E+03 OK ( 17.30 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-chi-1 (118 of 194) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/xTB/regtest (130 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615065 OK ( 8.24 sec) HeH-cdft-newton-fd1.inp -2.432124886250627 OK ( 30.31 sec) HeH-cdft-md-newton-1-1.inp -2.438122049315593 OK ( 17.61 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661478232 OK ( 21.61 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478232 OK ( 22.84 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301786 OK ( 22.20 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-4-3 (110 of 194) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nlmo (131 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976297 OK ( 20.80 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976297 OK ( 21.78 sec) Cu-H2-qmmm-image-2.inp -1.15440438005054 OK ( 20.48 sec) Cu-H2-qmmm-image-3.inp -1.11673069976316 OK ( 35.03 sec) Cu-H2-qmmm-image-4.inp -1.11520145054562 OK ( 7.27 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-image (113 of 194) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-4 (132 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137044 OK ( 7.12 sec) C4H10-qmmm-gauss-1.inp -27.99615935897715 OK ( 4.25 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 3.73 sec) C4H10-qmmm-gauss-3.inp -16.28646466174792 OK ( 7.36 sec) C4H10-qmmm-gauss-4.inp -14.20640099562942 OK ( 7.18 sec) C4H10-qmmm-gauss-5.inp -14.20640099562941 OK ( 7.49 sec) C4H10-qmmm-gauss-6.inp -14.20640099562938 OK ( 7.39 sec) C4H10-qmmm-gauss-7.inp -14.93841856836995 OK ( 7.07 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 3.67 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 4.57 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 11.00 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 11.96 sec) sio2-qmmm-gauss-1.inp -487.25602648630144 OK ( 9.74 sec) sio2-qmmm-gauss-2.inp -487.31898448582217 OK ( 9.85 sec) sio2-qmmm-gauss-3.inp -488.02714102063823 OK ( 5.53 sec) constr.inp -28.2314151411 OK ( 22.96 sec) C4H10-qmmm-gauss-12.inp -14.20640099562938 OK ( 7.18 sec) constr_hb_mm.inp -30.72831524249530 OK ( 16.55 sec) constr_hb_qm.inp -30.55019251858206 OK ( 16.12 sec) water_3_dist.inp -0.171314409828E+02 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-3 (102 of 194) done in 185.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-8 (133 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-almo-1 almo-x.inp -137.653122943851031 OK ( 21.84 sec) almo-guess.inp -137.653042892989589 OK ( 60.77 sec) almo-scf.inp -137.652214083398349 OK ( 65.78 sec) almo-d.inp -85.963944793057536 OK ( 78.59 sec) almo-fullx.inp -137.653899517159886 OK ( 29.13 sec) almo-fullx-then-scf.inp -137.653043387279325 OK ( 48.55 sec) almo-then-wannier.inp -137.653091045566271 OK ( 29.80 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-almo-1 (81 of 194) done in 339.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-4-1 (134 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.65 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 1.17 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.62 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.21 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.21 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.21 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.21 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.21 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.65 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.23 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.67 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.23 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.24 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.66 sec) water_IPBV.inp -0.774426618559E+01 OK ( 3.33 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 3.08 sec) sod.inp 0.119421504330E+02 OK ( 0.28 sec) sod2.inp 0.119421504330E+02 OK ( 0.31 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 2.09 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 2.05 sec) nacl_wat.inp -0.911029622425E+01 OK ( 7.94 sec) H2O-ST_debug.inp 0.000001981839 OK ( 13.16 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.70 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.70 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 16.50 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 16.86 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 2.85 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-2 (116 of 194) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/SE/regtest_2 (135 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501141 OK ( 3.60 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.93 sec) H2O-32-xtb-ls-3.inp -92.315985244652254 OK ( 1.07 sec) H2O-32-xtb-ls-4.inp -92.315984055047522 OK ( 1.93 sec) H2O-32-xtb-ls-5.inp -92.315984900840093 OK ( 1.86 sec) H2O-32-xtb-ls-6.inp -92.315984055047522 OK ( 1.85 sec) H2O-32-xtb-ls-7.inp -92.315984880279260 OK ( 1.86 sec) H2O-32-xtb-ls-8.inp -92.315984903564356 OK ( 1.87 sec) H2O-xtb-tc2-1.inp -92.315984177510899 OK ( 1.93 sec) H2O-xtb-tc2-2.inp -92.315984177511282 OK ( 1.87 sec) H2O-32-xtb-trs4.inp -46.150675498649150 OK ( 0.84 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649150 OK ( 0.92 sec) h2o_vib.inp 1465.675518 OK ( 5.00 sec) tmol.inp -41.908538858132431 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/xTB/regtest-4 (126 of 194) done in 33.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051012 OK ( 0.24 sec) wdim_nonscc.inp -5.77017237051012 OK ( 0.23 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.23 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.25 sec) epc_1.inp -5.77019903377016 OK ( 0.32 sec) epc_2.inp -5.77017237051012 OK ( 0.23 sec) epc_3.inp -5.77019903377016 OK ( 0.30 sec) epc_4.inp -5.77021119370206 OK ( 0.43 sec) fdeb_1.inp - OK ( 1.85 sec) fdeb_2.inp - OK ( 1.84 sec) fdeb_3.inp - OK ( 1.32 sec) fdeb_4.inp - OK ( 2.55 sec) fdeb_5.inp - OK ( 1.32 sec) fdeb_6.inp - OK ( 2.51 sec) fdeb_7.inp - OK ( 4.08 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/xTB/regtest (130 of 194) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/DFTB/regtest (136 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-10 (137 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 8.02 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 8.07 sec) vib-mixed.inp 2160.693948 OK ( 17.03 sec) dip-mixed.inp -17.248506334913039 OK ( 4.01 sec) vib-int-mixed.inp 2284.489403 OK ( 72.46 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ot-1-vib (115 of 194) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sccs-2 (138 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.235324E-02 OK ( 16.12 sec) NO2-EPR-2.inp -0.132302E-02 OK ( 9.56 sec) NO2-EPR-3.inp -0.123500E-02 OK ( 10.97 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-epr-2 (128 of 194) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-6-3 (139 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 5.99 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 6.47 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 32.06 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 31.96 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 7.80 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 7.89 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 32.30 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 7.63 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 8.95 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 18.90 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 34.07 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 13.86 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-tddfpt (101 of 194) done in 214.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sym-4 (140 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.64 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 ( 0.05 sec) F_1.inp -24.171954774816 OK ( 0.15 sec) F_2.inp -24.171954774816 OK ( 0.16 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 -25598.253318868836 OK ( 15.35 sec) Ru.inp -15.9518066199 OK ( 6.55 sec) Ru_basis.inp -15.951806619855 OK ( 0.13 sec) Ru_conf.inp -15.9897774741 OK ( 11.66 sec) atom_1.inp -0.462506882641 OK ( 0.11 sec) atom_2.inp -0.356859139125 OK ( 0.11 sec) atom_3.inp -0.462506882641 OK ( 0.11 sec) atom_4.inp -0.146531730136 OK ( 0.14 sec) atom_5.inp -0.462506882641 OK ( 0.11 sec) atom_c1.inp -0.460470116001 OK ( 0.04 sec) atom_c2.inp -0.348633649362 OK ( 0.04 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.04 sec) atom_c5.inp -0.460470116001 OK ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046112 OK ( 0.65 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.05 sec) slater_5.inp 109583.1142107928 OK ( 0.07 sec) slater_6.inp 3762956.0618390827 OK ( 0.38 sec) slater_7.inp -2.8616551305 OK ( 2.97 sec) slater_8.inp -0.1875976021 OK ( 0.08 sec) slater_9.inp -525.7615443522 OK ( 0.48 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751014 OK ( 7.83 sec) C.inp -37.799871796427 OK ( 0.66 sec) C_ADMM.inp -37.758721798836 OK ( 0.38 sec) C_tpss.inp -37.801438870459 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/ATOM/regtest-2 (123 of 194) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-md-lgvregion (141 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860680 OK ( 10.71 sec) H2O-field-gopt-lsd.inp -16.84348812829899 OK ( 18.65 sec) H2O-field.inp -15.90320150373306 OK ( 2.74 sec) H2O-field-lsd.inp -15.92914916395202 OK ( 5.04 sec) HF-field.inp -24.70767796237120 OK ( 33.23 sec) HF-field-gopt.inp -24.70292863028879 OK ( 95.28 sec) HF-field-debug.inp - OK ( 182.64 sec) HF-dfilter-debug.inp - OK ( 76.71 sec) HF-dfield-gopt.inp -24.70417205608733 OK ( 72.04 sec) HF-dfield.inp -24.70404339826421 OK ( 33.95 sec) HF-dfield-debug.inp - OK ( 118.85 sec) HF-loc-field.inp -24.70412191165753 OK ( 38.19 sec) HF-loc-field-gopt.inp -24.72100063320891 OK ( 111.14 sec) HF-loc-field-debug.inp - OK ( 93.64 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-p-efield (26 of 194) done in 900.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-hirshfeld (142 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.35 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.42 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.34 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.23 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.96 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.25 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.06 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.25 sec) Si_tersoff_qmmm.inp -3418.06809308971151 OK ( 11.36 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/SE/regtest_2 (135 of 194) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-almo-eda (143 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693329 OK ( 0.14 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.13 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.12 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 0.12 sec) epc_1.inp -4.07357205844602 OK ( 0.21 sec) epc_2.inp -4.07355023693329 OK ( 0.11 sec) epc_3.inp -4.10500910796087 OK ( 0.21 sec) epc_4.inp -4.07358020377115 OK ( 0.30 sec) fdeb_1.inp - OK ( 1.63 sec) fdeb_2.inp - OK ( 1.70 sec) fdeb_3.inp - OK ( 1.21 sec) fdeb_4.inp - OK ( 2.39 sec) fdeb_5.inp - OK ( 1.23 sec) fdeb_6.inp - OK ( 2.38 sec) fdeb_7.inp - OK ( 3.72 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/DFTB/regtest (136 of 194) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-2-1 (144 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041124 OK ( 10.45 sec) H2-big-2.inp -27.808422055528268 OK ( 9.99 sec) H2-big-3.inp -27.808586398678813 OK ( 10.09 sec) H2-big-4.inp -27.808505168773817 OK ( 9.94 sec) H2-big-5.inp -18.233645147453590 OK ( 3.68 sec) H2-big-6.inp -18.233645147453590 OK ( 3.48 sec) H2-big-7.inp -27.808422055041124 OK ( 18.91 sec) H2-big-8.inp -27.808422055041124 OK ( 14.57 sec) H2-big-9.inp -27.808395635731458 OK ( 9.73 sec) H2-big-10.inp -27.861568708675382 OK ( 45.57 sec) H2-big-11.inp -27.861590466805183 OK ( 89.41 sec) H2-big-12.inp -27.808422055041124 OK ( 9.94 sec) H2O-32-se-ls-2.inp -91.844809918052050 OK ( 4.43 sec) H2-big-nimages.inp -27.808422055041131 OK ( 9.94 sec) H2O-32-dftb-ls-2.inp -32.574187281046818 OK ( 0.93 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 3.10 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-dm-ls-scf-1 (95 of 194) done in 263.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-1 (145 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260922 OK ( 8.97 sec) 2gly_IT-NEB-CV.inp -1.78745287530806 OK ( 9.88 sec) 2gly_IT-NEB-CV-res.inp -1.79824935517914 OK ( 4.46 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294782394 OK ( 19.81 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84425674314343 OK ( 18.54 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/NEB/regtest-4 (124 of 194) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ot-refine (146 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 6.81 sec) G87_2.inp -0.145433971013E+01 OK ( 6.79 sec) G96.inp -0.136974966200E+01 OK ( 6.76 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 6.66 sec) water.inp -0.217671791224E-04 OK ( 2.68 sec) water_vel.inp 0.326955141887E-03 OK ( 2.66 sec) water_2.inp 0.210987116850E-02 OK ( 2.67 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-8 (133 of 194) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gapw-2 (147 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.17 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.21 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.17 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.20 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.23 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.18 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.54 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.51 sec) nh3-meta-2.inp 0.646119453300E-02 OK ( 1.50 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.51 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 2.90 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 2.29 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 2.13 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.41 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 2.29 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 2.31 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 2.30 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-10 (137 of 194) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-dm-ls-scf-4 (148 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 19.75 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.47 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 27.02 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 101.16 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 28.15 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 27.52 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/NNP/regtest-1 (105 of 194) done in 207.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-1-1 (149 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615065 OK ( 8.07 sec) HeH-cdft-newton-fd1backward.inp -2.80099070052039 OK ( 7.60 sec) HeH-cdft-newton-fd2.inp -2.71319773612644 OK ( 9.42 sec) HeH-cdft-newton-fd1central.inp -2.76357446720810 OK ( 9.86 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852645795349 OK ( 28.17 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516508 OK ( 5.44 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811925981 OK ( 34.77 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-4-2 (119 of 194) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-all-electron (150 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 8.07 sec) crys_per_qmmm_anal.inp -0.03306937253914 OK ( 7.53 sec) crys_per_qmmm_spln.inp -0.03306936689207 OK ( 7.67 sec) crys_per_qmmm_none.inp -0.08375440741161 OK ( 4.81 sec) acn-qmmm-re.inp -14.78512402427859 OK ( 2.96 sec) acn-conn-1.inp -291.88277950596972 OK ( 8.68 sec) wat_nacl.inp -16.691503876246994 OK ( 10.59 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-4 (132 of 194) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-shell-pol (151 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.35 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.14 sec) c_32_bcc.inp - OK ( 0.02 sec) c_32_bcristobalite.inp - OK ( 0.05 sec) c_32_Ca33Ge.inp - OK ( 0.08 sec) c_32_Ca7Ge.inp - OK ( 0.04 sec) c_32_causterite.inp - OK ( 0.25 sec) c_32_cferrite.inp - OK ( 0.29 sec) c_32_Cr23C6.inp - OK ( 0.28 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 ( 0.05 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 ( 0.04 sec) c_32_Ga4Ni3.inp - OK ( 0.41 sec) c_32_hausterite.inp - OK ( 0.15 sec) c_32_Heusler.inp - OK ( 0.05 sec) c_32_hferrite16.inp - OK ( 0.07 sec) c_32_hferrite54.inp - OK ( 0.25 sec) c_32_La2O3.inp - OK ( 0.05 sec) c_32_NaCl.inp - OK ( 0.03 sec) c_32_NbO.inp - OK ( 0.05 sec) c_32_NiTi2.inp - OK ( 0.18 sec) c_32_Pt3O4.inp - OK ( 0.04 sec) c_32_Sb2Tl7.inp - OK ( 0.12 sec) c_32_Si34.inp - OK ( 0.23 sec) c_32_Si46.inp - OK ( 0.31 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 ( 0.09 sec) c_5_aSe.inp - OK ( 0.23 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.15 sec) c_5_Au5Mn2.inp - OK ( 0.06 sec) c_5_AuTe2.inp - OK ( 0.10 sec) c_5_B2Pd5.inp - OK ( 0.11 sec) c_5_bSe.inp - OK ( 0.10 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.04 sec) c_5_CuO.inp - OK ( 0.05 sec) c_5_FeCaSi2O6.inp - OK ( 0.14 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 ( 0.03 sec) c_5_P84.inp - OK ( 0.86 sec) c_5_PdSn2.inp - OK ( 0.07 sec) c_5_Pu.inp - OK ( 0.07 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 ( 0.13 sec) c_7_FeTiO3.inp - OK ( 0.09 sec) c_7_PdAl.inp - OK ( 0.25 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sym-4 (140 of 194) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-excl-R (152 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 1.03 sec) pot_input.inp 0.427871243040E-01 OK ( 0.07 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.09 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.09 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.09 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.09 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.09 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.10 sec) gmax.inp -0.108299222629E+01 OK ( 0.22 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.17 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.52 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.54 sec) argon.inp -0.211229963864E+00 OK ( 1.18 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.15 sec) water_1.inp 0.374760458659E-02 OK ( 2.01 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.24 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.23 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.22 sec) water_2.inp 0.268336530288E-02 OK ( 1.80 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-1-1 (149 of 194) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-14 (153 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052111182 OK ( 18.34 sec) dftd2_t1.inp -0.00291071418172 OK ( 1.35 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 ( 12.01 sec) dftd3_t1.inp -0.00147685198763 OK ( 1.47 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.23 sec) dftd3_t3.inp -0.00021588485204 OK ( 1.02 sec) dftd3src1.inp -0.02610167828267 OK ( 19.52 sec) dftd3src2.inp -0.01190472610032 OK ( 44.70 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-dft-vdw-corr-1 (127 of 194) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-excl-G (154 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615065 OK ( 8.14 sec) HeH-cdft-secant.inp -2.43380161366958 OK ( 12.40 sec) HeH-cdft-broyden-bt1.inp -2.43247404298194 OK ( 20.72 sec) HeH-cdft-broyden-bt2.inp -2.43226496743117 OK ( 19.84 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270790312451 OK ( 13.84 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-4-1 (134 of 194) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/FE/regtest-1 (155 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029995 OK ( 7.59 sec) langevin_regions-2.inp -34.29678091854695 OK ( 7.55 sec) langevin_regions-3.inp -34.28350497029995 OK ( 7.62 sec) langevin_regions-4.inp -34.28727330165907 OK ( 7.88 sec) langevin_regions-5.inp -34.36743843099325 OK ( 8.20 sec) langevin_regions-6.inp -34.36335813030994 OK ( 8.27 sec) langevin_regions-7.inp -34.37404120268135 OK ( 8.40 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-md-lgvregion (141 of 194) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nmr-3 (156 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049702955 OK ( 70.59 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sccs-2 (138 of 194) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-rtp-1 (157 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.27 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.61 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.27 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.47 sec) argon-gle_r.inp -0.170320310332E+00 OK ( 1.48 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 6.89 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 ( 0.05 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.04 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.04 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.04 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.04 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.04 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-14 (153 of 194) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sym-3 (158 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 3.49 sec) h2o_ot_refine_2.inp -17.09533893327905 OK ( 3.43 sec) h2o_ot_refine_diis_1.inp -17.16034285286429 OK ( 4.01 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 4.08 sec) o2_ot_refine_1.inp -31.50322326962598 OK ( 5.86 sec) o2_ot_refine_2.inp -31.29867256671333 OK ( 5.69 sec) o2_ot_refine_diis_1.inp -31.68975974949757 OK ( 6.97 sec) o2_ot_refine_diis_2.inp -31.26277230138909 OK ( 6.89 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 7.47 sec) o2_ot_refine_roks.inp -31.23722653728789 OK ( 5.81 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ot-refine (146 of 194) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/FARMING/regtest-1 (159 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 1.60 sec) htest_2.inp -17.14603641519601 OK ( 1.62 sec) htest_3.inp -17.14603641519601 OK ( 1.75 sec) htest_4.inp -17.14603641519601 OK ( 1.59 sec) htest_5.inp -17.14603641519601 OK ( 1.58 sec) htest_6.inp -17.14603641519601 OK ( 2.46 sec) htest_7.inp -17.13771713041179 OK ( 2.23 sec) htest_8.inp -17.13771713041179 OK ( 2.19 sec) htest_9.inp -17.13771713041179 OK ( 2.92 sec) hlsd_1.inp -16.81101156813313 OK ( 3.25 sec) hlsd_2.inp -16.81101156813313 OK ( 4.36 sec) hlsd_3.inp -16.81101156813313 OK ( 3.16 sec) hlsd_4.inp -16.81101156813313 OK ( 3.15 sec) hlsd_5.inp -16.81101156813313 OK ( 4.03 sec) hlsd_6.inp -16.80070757658136 OK ( 4.29 sec) hlsd_7.inp -16.80070757658136 OK ( 4.53 sec) hlsd_8.inp -16.80070757658136 OK ( 5.65 sec) hlsd_9.inp -16.80070757658136 OK ( 5.29 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-hirshfeld (142 of 194) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-2 (160 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073058538 OK ( 66.64 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-almo-eda (143 of 194) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sym-1 (161 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705912356 OK ( 3.29 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912356 OK ( 3.24 sec) H2O-dft-ls-PROOT3.inp -17.031737715859990 OK ( 3.25 sec) H2O-dft-ls-PROOT4.inp -17.031737702677933 OK ( 3.29 sec) H2O-dft-ls-PROOT5.inp -17.031737600352216 OK ( 3.53 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156235 OK ( 3.59 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156235 OK ( 3.39 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156235 OK ( 3.24 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156164 OK ( 3.30 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162673 OK ( 3.30 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912356 OK ( 3.24 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912356 OK ( 3.25 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156235 OK ( 3.28 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156235 OK ( 3.35 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706156228 OK ( 3.42 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706156235 OK ( 3.47 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-dm-ls-scf-4 (148 of 194) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sym-2 (162 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668718 OK ( 11.48 sec) water-cdft-1.inp 7.980507208154 OK ( 1.75 sec) water-cdft-2.inp 7.980507208154 OK ( 1.83 sec) water-cdft-3.inp 7.980507208154 OK ( 1.84 sec) water-cdft-4.inp 7.980507208154 OK ( 1.77 sec) water-cdft-5.inp 7.980507208154 OK ( 1.80 sec) water-cdft-6.inp 7.980507208154 OK ( 1.80 sec) water-cdft-9.inp 9.993315307080 OK ( 36.16 sec) water-cdft-7.inp 7.895327942825 OK ( 1.69 sec) water-cdft-8.inp 7.980463707323 OK ( 1.77 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-1 (145 of 194) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ot-refine-2 (163 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 5.89 sec) NO2-ROKS.inp -203.77833570926879 OK ( 16.80 sec) C-levelshift.inp -37.44694658478046 OK ( 7.01 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 29.71 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 6.33 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gapw-2 (147 of 194) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/NEB/regtest-2 (164 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.38 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 ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.38 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 ( 0.36 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.38 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 ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.38 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 ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.38 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 ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.38 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 ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.38 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 ( 0.37 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 ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.36 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 ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-excl-R (152 of 194) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nmr-2 (165 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.59 sec) farming-2.inp - OK ( 1.81 sec) farming-3.inp - OK ( 1.71 sec) farming-4.inp - OK ( 1.50 sec) farming-5.inp - OK ( 1.56 sec) farming-6.inp - OK ( 1.26 sec) farming-7.inp - OK ( 1.46 sec) farming-8.inp - OK ( 1.47 sec) farming-9.inp - OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/FARMING/regtest-1 (159 of 194) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-3-1 (166 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 11.56 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 14.78 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 38.17 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-all-electron (150 of 194) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-optbas (167 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 5.84 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 2.74 sec) H2-rtp.inp -0.90223968349591 OK ( 3.62 sec) H2-emd.inp -0.902240019418E+00 OK ( 4.72 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 3.59 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 6.09 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-rtp-1 (157 of 194) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-spin-spin-1 (168 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 99.87 sec) acid_water_meta.inp -79.84585655596867 OK ( 29.81 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-meta (129 of 194) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ot-refine-3 (169 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.07 sec) c_27_Cementite.inp - OK ( 0.14 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.13 sec) c_27_CrB.inp - OK ( 0.05 sec) c_27_Cu3Sb.inp - OK ( 0.05 sec) c_27_CuSbS2.inp - OK ( 0.09 sec) c_27_CuTe.inp - OK ( 0.03 sec) c_27_Fe2C.inp - OK ( 0.06 sec) c_27_FeB.inp - OK ( 0.08 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 ( 0.02 sec) c_27_KCNS.inp - OK ( 0.07 sec) c_27_MgB2C2.inp - OK ( 0.29 sec) c_27_MgB4.inp - OK ( 0.16 sec) c_27_MnP.inp - OK ( 0.06 sec) c_27_MoPt2.inp - OK ( 0.05 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 ( 0.11 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 ( 0.17 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 ( 0.03 sec) c_28_bPo.inp - OK ( 0.02 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.09 sec) c_28_CoU.inp - OK ( 0.05 sec) c_28_CuPt.inp - OK ( 0.04 sec) c_28_Ga4Ni.inp - OK ( 0.12 sec) c_28_NH3.inp - OK ( 0.15 sec) c_28_NiSSb.inp - OK ( 0.07 sec) c_29_Al12W.inp - OK ( 0.10 sec) c_29_aN2.inp - OK ( 0.03 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.33 sec) c_29_SC16.inp - OK ( 0.08 sec) c_29_skutterudite.inp - OK ( 0.10 sec) c_2_aPu.inp - OK ( 0.13 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.27 sec) c_31_AsCu3S4.inp - OK ( 0.05 sec) c_31_C3Pu2.inp - OK ( 0.13 sec) c_31_cl16.inp - OK ( 0.07 sec) c_31_Cu5Zn8.inp - OK ( 0.17 sec) c_31_Fe4C.inp - OK ( 0.04 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 ( 0.06 sec) c_31_zincblende.inp - OK ( 0.03 sec) c_32_Ag2O.inp - OK ( 0.04 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-2021-10-25_20-05-27/tests/QS/regtest-sym-3 (158 of 194) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sym-5 (170 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nonortho graphite.inp -0.195249325166E+02 OK ( 5.60 sec) graphite2.inp -0.197272966914E+02 OK ( 6.87 sec) graphite3.inp -0.195249325166E+02 OK ( 5.43 sec) graphite-stm.inp - OK ( 69.40 sec) graphite-lumo.inp -15.517030 OK ( 15.19 sec) graph_b111.inp 2.15956187930E+01 OK ( 123.57 sec) graph_b111_gapw.inp 1.70660769657E+01 OK ( 163.02 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nonortho (87 of 194) done in 393.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-9 (171 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 21.01 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 9.99 sec) no-gapw-nics.inp 0.165070E+05 OK ( 5.73 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nmr-3 (156 of 194) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-mom-1 (172 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 1.08 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 1.06 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.75 sec) H2_curvy-1.inp -27.808687287777019 OK ( 15.20 sec) H2_curvy-2.inp -27.808687287777030 OK ( 46.40 sec) H2_curvy-3.inp -27.808687287777019 OK ( 15.91 sec) H2O-chebyshev-01.inp -32.574187281046818 OK ( 2.35 sec) H2O-ewindow-01.inp -17.178459065026132 OK ( 29.43 sec) H2O-dft-ecube.inp -51.496123149381418 OK ( 21.02 sec) H2O-dipole.inp 0.48621123 OK ( 17.61 sec) H2O-restart-write.inp -51.496123149381418 OK ( 16.73 sec) H2O-restart-read.inp -51.496123418414079 OK ( 6.99 sec) H2O-restart-read-curvy.inp -51.496124073690815 OK ( 10.27 sec) H2O-curvy-prop.inp -17.163926787927799 OK ( 18.46 sec) H2O-dftb-tc2-1.inp -65.156509348969848 OK ( 1.02 sec) H2O-dftb-tc2-2.inp -65.156509348964960 OK ( 1.00 sec) ch4_DIIS-TRS4.inp -7.995026750654221 OK ( 4.95 sec) cho_DIIS-TRS4.inp -22.137028020221504 OK ( 6.98 sec) C_TRS4.inp -5.308668008991919 OK ( 260.55 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-dm-ls-scf-3 (79 of 194) done in 486.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/TAMC/regtest (173 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.12 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 ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.05 sec) c_10_Fe7W6.inp - OK ( 0.11 sec) c_10_H3Ho.inp - OK ( 0.18 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.08 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 ( 0.06 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 ( 0.22 sec) c_14_ST12.inp - OK ( 0.07 sec) c_15_BaS3.inp - OK ( 0.04 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 ( 0.05 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 ( 0.49 sec) c_17_bBeO.inp - OK ( 0.09 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 ( 0.10 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.03 sec) c_17_Ga2Hf.inp - OK ( 0.06 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 ( 0.11 sec) c_17_Mn3O4.inp - OK ( 0.10 sec) c_17_MoB.inp - OK ( 0.07 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 ( 0.32 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sym-1 (161 of 194) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-13 (174 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/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 ( 0.28 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.08 sec) c_17_SiU3.inp - OK ( 0.05 sec) c_17_TCC.inp - OK ( 0.08 sec) c_17_ThH2.inp - OK ( 0.03 sec) c_17_V4Zn5.inp - OK ( 0.13 sec) c_17_zircon.inp - OK ( 0.10 sec) c_1_AsKSe2.inp - OK ( 0.06 sec) c_1_FeS2.inp - OK ( 0.09 sec) c_21_bainite.inp - OK ( 0.07 sec) c_21_bquartz.inp - OK ( 0.06 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.09 sec) c_22_Al5C3N.inp - OK ( 0.14 sec) c_22_bgraphite.inp - OK ( 0.05 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.07 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 ( 0.15 sec) c_24_aLa.inp - OK ( 0.02 sec) c_24_AlB4Mg.inp - OK ( 0.06 sec) c_24_AlCCr2.inp - OK ( 0.07 sec) c_24_AlN3Ti4.inp - OK ( 0.12 sec) c_24_AsTi.inp - OK ( 0.06 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 ( 0.07 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 ( 0.16 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 ( 0.04 sec) c_24_Na3As.inp - OK ( 0.04 sec) c_24_Ni3Sn.inp - OK ( 0.06 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 ( 0.06 sec) c_25_BaS3.inp - OK ( 0.07 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.05 sec) c_27_aS.inp - OK ( 0.17 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.39 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sym-2 (162 of 194) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/NEB/regtest-1 (175 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604388 OK ( 4.54 sec) 2gly_DIIS-NEB.inp -2.62726002521101 OK ( 3.23 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460280 OK ( 2.44 sec) 2gly_DIIS-SD-2.inp -1.06490775790871 OK ( 3.37 sec) 2gly_DIIS-DNEB.inp -1.91989337360662 OK ( 3.29 sec) 2gly_DIIS-SM.inp 1.75820641299356 OK ( 3.46 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/NEB/regtest-2 (164 of 194) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS (176 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615065 OK ( 7.73 sec) He+-noconstraint.inp -2.05007934458372 OK ( 1.10 sec) H-noconstraint.inp -0.45734465780296 OK ( 1.23 sec) HeH-cdft-1.inp 1.200733561962 OK ( 1.22 sec) HeH-cdft-2.inp 1.599542796625 OK ( 1.43 sec) HeH-cdft-3.inp 1.415849431284 OK ( 1.26 sec) HeH-cdft-4.inp 1.707100731286 OK ( 1.33 sec) HeH-cdft-9.inp 0.000000000000 OK ( 1.42 sec) HeH-cdft-5.inp 0.1451730892934 OK ( 3.89 sec) HeH-cdft-6.inp 0.1451730892934 OK ( 3.85 sec) HeH-cdft-7.inp 0.1451730892934 OK ( 3.82 sec) HeH-cdft-8.inp 1.415849431284 OK ( 1.22 sec) HeH-cdft-10.inp 0.000000000000 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-2 (160 of 194) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-11 (177 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.34 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.38 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 ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.37 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 ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.36 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 ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.35 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 ( 0.36 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.37 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 ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.34 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.36 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 ( 0.36 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.37 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-2021-10-25_20-05-27/tests/Fist/regtest-excl-G (154 of 194) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/FE/regtest-3 (178 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 21.13 sec) he2_bug_disp.inp 0.144732E+03 OK ( 4.27 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nmr-2 (165 of 194) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sto (179 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845320 OK ( 9.95 sec) opt-1.inp -.46916008E+03 OK ( 12.03 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-optbas (167 of 194) done in 23.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 3.10 sec) ch4-gapw-issc-2.inp 0.1124123675279323E+01 OK ( 3.27 sec) no-gapw-issc-1.inp 0.2411487808886527E+03 OK ( 4.29 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 1.96 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 3.08 sec) he-polar-1.inp 0.136258E+02 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-spin-spin-1 (168 of 194) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SWARM/regtest-glbopt-1 (180 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-properties/resp (181 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 1.05 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.63 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.55 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 1.03 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.76 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.63 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 1.04 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.61 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.54 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.67 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.61 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 ( 0.63 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-9 (171 of 194) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-pao-3 (182 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669216 OK ( 1.35 sec) h2o_ot_chol_diis_1.inp -17.13847256795213 OK ( 1.71 sec) h2o_ot_lwdn_1.inp -17.09607220197872 OK ( 1.36 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 1.70 sec) o2_ot_chol_1.inp -31.70785812512628 OK ( 1.78 sec) o2_ot_chol_diis_1.inp -31.82229826058805 OK ( 2.54 sec) o2_ot_lwdn_1.inp -31.70373819277467 OK ( 1.79 sec) o2_ot_lwdn_diis_1.inp -31.81621403029270 OK ( 2.33 sec) h2o_ot_precond_2.inp -15.99989407904088 OK ( 0.57 sec) h2o_ot_precond_3.inp -15.99989407904088 OK ( 0.50 sec) h2o_ot_precond_5.inp -15.99918948167221 OK ( 0.56 sec) h2o_ot_precond_6.inp -15.99918948167221 OK ( 0.52 sec) h2o_ot_precond_7.inp -15.97103079420188 OK ( 0.53 sec) h2o_ot_precond_8.inp -15.97103079420188 OK ( 0.53 sec) h2o_ot_precond_10.inp -16.03148125390909 OK ( 0.55 sec) h2o_ot_precond_11.inp -16.03148125390909 OK ( 0.55 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.77 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.80 sec) no_ot_precond_5.inp -24.52785846600640 OK ( 0.89 sec) no_ot_precond_6.inp -24.52785846600640 OK ( 0.84 sec) no_ot_precond_7.inp -24.50843741735971 OK ( 0.94 sec) no_ot_precond_8.inp -24.50843741735971 OK ( 0.91 sec) no_ot_precond_10.inp -24.51330398781535 OK ( 0.91 sec) no_ot_precond_11.inp -24.51330398781535 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ot-refine-2 (163 of 194) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/DFTB/regtest-debug (183 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 18.75 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 18.18 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 18.38 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/FE/regtest-1 (155 of 194) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/optimize_input/regtest-1 (184 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.42 sec) LJ10_minhop_2.inp -0.28421848E-01 OK ( 0.28 sec) LJ10_mincrawl_1.inp -0.28421997E-01 OK ( 2.94 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SWARM/regtest-glbopt-1 (180 of 194) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/FE/regtest-2 (185 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.38 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.34 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.95 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/DFTB/regtest-debug (183 of 194) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-lsroks (186 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683762 OK ( 2.63 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683763 OK ( 2.45 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232896 OK ( 3.32 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232896 OK ( 3.36 sec) h2o_ot_refine_3.inp -17.08884672065212 OK ( 1.43 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 1.68 sec) o2_ot_refine_3.inp -31.60858514413051 OK ( 1.95 sec) o2_ot_refine_4.inp -31.58768162895350 OK ( 1.79 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.65 sec) h2o_ot_precond_2.inp -16.06790080254974 OK ( 0.53 sec) h2o_ot_precond_3.inp -16.02559849783370 OK ( 0.66 sec) h2o_ot_precond_4.inp -15.85782186391532 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-ot-refine-3 (169 of 194) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/NEB/regtest-3 (187 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.15 sec) driver.inp 0.1072347063760515E+03 OK ( 0.50 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 0.89 sec) driver-stride.inp 0.1072343388958499E+03 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/optimize_input/regtest-1 (184 of 194) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-linearscaling (188 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.54 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.54 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.54 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.60 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.56 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.70 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.60 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.59 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.57 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.59 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.59 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-11 (177 of 194) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest-3-1 (189 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615065 OK ( 8.34 sec) HeH-cdft-state-1.inp 0.048406444572 OK ( 10.79 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 12.53 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574123 OK ( 2.62 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-cdft-3-1 (166 of 194) done in 37.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775202 OK ( 4.17 sec) 2gly_CI-NEB.inp -0.18925537289844 OK ( 4.11 sec) 2gly_EB-NEB.inp 49.27319370383160 OK ( 4.13 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 3.53 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/NEB/regtest-1 (175 of 194) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-lrigpw (190 of 194) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-field (191 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.06 sec) c_8_Fe2P.inp - OK ( 0.08 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.08 sec) c_9_moissanite.inp - OK ( 0.07 sec) c_9_NiS.inp - OK ( 0.06 sec) c_s24_CrCl3.inp - OK ( 0.14 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 ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.02 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 ( 0.02 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.03 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.03 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 ( 0.02 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.02 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 ( 0.02 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.12 sec) G_Kh.inp - OK ( 0.02 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.03 sec) G_S4.inp - OK ( 0.02 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-2021-10-25_20-05-27/tests/QS/regtest-sym-5 (170 of 194) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-gauss (192 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 17.49 sec) check_ex_14.inp 0.005020140884419 OK ( 0.10 sec) test_ex_14.inp 0.005020140884419 OK ( 0.11 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.12 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-13 (174 of 194) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-gal19 (193 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 44.79 sec) H2-vib_tc.inp -5.75148845 OK ( 43.39 sec) H2O-2.inp -17.14619644944913 OK ( 4.02 sec) H2O-3.inp -17.14553123442894 OK ( 4.33 sec) H2O-4.inp -17.14677584577025 OK ( 4.37 sec) ZrO.inp -62.20561057734393 OK ( 2.77 sec) Ar-12.inp -21.04251999575907 OK ( 4.36 sec) Ar-13.inp -21.12624107439710 OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-2-1 (144 of 194) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-gal21 (194 of 194) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.92 sec) H-0.inp -0.319258384771667 OK ( 0.10 sec) H2-0.inp -0.993280881213762 OK ( 0.24 sec) H2.inp -0.037305167769230 OK ( 0.27 sec) H2O-MNDO.inp -12.913048351744974 OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/SE/regtest-3-1 (189 of 194) done in 6.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 3.25 sec) 2gly_IT-NEB-res.inp 0.38518828458659 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/NEB/regtest-3 (187 of 194) done in 8.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-field efield.inp - OK ( 0.48 sec) dfield.inp - OK ( 0.25 sec) efield_md.inp 0.374760458659E-02 OK ( 1.81 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-field (191 of 194) done in 5.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 3.93 sec) He_pao_initguess_exp.inp -2.888972913350899 OK ( 2.08 sec) He_pao_initguess_fock.inp -2.888972913350899 OK ( 2.02 sec) He_pao_initguess_rotinv.inp -2.888972913350899 OK ( 2.15 sec) He_pao_initguess_gth.inp -2.888972913350899 OK ( 2.14 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-pao-3 (182 of 194) done in 16.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171470 OK ( 4.96 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-gal19 (193 of 194) done in 6.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/TAMC/regtest dimer.inp -31.336010751908084 OK ( 27.38 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/TAMC/regtest (173 of 194) done in 28.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664188 OK ( 16.88 sec) c8_broy.inp -43.77621008751435 OK ( 21.31 sec) c8_broy_gop.inp -44.22132785401295 OK ( 38.35 sec) c8_broy_gapw.inp -41.31719460954788 OK ( 34.33 sec) c8_broy_gapw_gop.inp -41.82739236901037 OK ( 61.42 sec) Ne_nlcc_md.inp -70.15254024270338 OK ( 28.95 sec) c8_broy_elpa.inp -43.77621008751435 OK ( 21.16 sec) Ne_GAPW_nlcc_md.inp -70.17028025545591 OK ( 28.42 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-6-4 (114 of 194) done in 255.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 74.39 sec) Si-nlmos.inp 118.5296581662 OK ( 85.54 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-nlmo (131 of 194) done in 161.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-lsroks O2.inp -31.43642997434281 OK ( 11.28 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-lsroks (186 of 194) done in 13.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097866 OK ( 7.35 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-lrigpw (190 of 194) done in 9.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS C.inp -5.33863059845550 OK ( 23.79 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS (176 of 194) done in 26.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 14.12 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/FE/regtest-2 (185 of 194) done in 16.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 2.61 sec) w3-filter.inp -51.14051793253211 OK ( 6.03 sec) w3-filter-2.inp -78.30555080313511 OK ( 2.24 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-linearscaling (188 of 194) done in 13.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-gauss (192 of 194) done in 10.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 14.74 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 7.83 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/FE/regtest-3 (178 of 194) done in 25.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-gal21 test_gal21.inp -2.729695004946000 OK ( 7.60 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/Fist/regtest-gal21 (194 of 194) done in 9.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sto H2O_t1.inp -75.65968909944817 OK ( 21.85 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-sto (179 of 194) done in 23.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418271 OK ( 5.16 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 4.78 sec) h2o_pbe_mom_s2.inp -16.85959056543649 OK ( 5.23 sec) h2o_pbe_mom_s3.inp -16.81975343065704 OK ( 4.69 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 6.03 sec) h2o_pbe_mom_t2.inp -16.87080862224983 OK ( 3.85 sec) h2o_pbe_mom_t3.inp -16.82720533371021 OK ( 2.66 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-mom-1 (172 of 194) done in 36.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 1.86 sec) CH3OH_periodic.inp 2.456029 OK ( 1.74 sec) graphite.inp -1.073313 OK ( 10.51 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 1.80 sec) graphite_REPEAT.inp 0.006058 OK ( 6.98 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-properties/resp (181 of 194) done in 25.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725784505 OK ( 113.03 sec) FHchain-dogleg.inp -99.282984855903265 OK ( 189.55 sec) water-ionic-md-cauchy.inp -33.942337065602473 OK ( 32.08 sec) ice-block-diag-trustr.inp -137.557304501045195 OK ( 119.45 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-almo-trustr (88 of 194) done in 457.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649567497 OK ( 29.87 sec) almo-no-deloc.inp -137.557304847844136 OK ( 27.41 sec) s-almo-no-deloc.inp -376.101217035249988 OK ( 48.00 sec) s-almo-no-deloc-odd-ne.inp -115.255611340437511 OK ( 51.06 sec) FH-chain.inp -98.108319996508442 OK ( 24.99 sec) ion-pair.inp -115.006279639497336 OK ( 259.08 sec) LiF.inp -127.539319485675165 OK ( 162.82 sec) zero-electron-frag.inp -98.728605260076506 OK ( 42.98 sec) matrix-iterate.inp -127.379124535159903 OK ( 181.48 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-almo-2 (49 of 194) done in 832.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833888928 OK ( 91.02 sec) cu2cl6_m3_std.inp -169.43148333059867 OK ( 90.04 sec) cu2cl6_m1_clp6cud9.inp -183.98920658860189 OK ( 90.29 sec) cu2cl6_m3_clp6cud9.inp -183.76051965977868 OK ( 86.85 sec) o2.inp -31.67129696552884 OK ( 37.15 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-bs (100 of 194) done in 398.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400352 OK ( 45.42 sec) si8_broy_kry.inp -31.06534449843426 OK ( 69.53 sec) si8_broy_kry_r.inp -31.06537126808325 OK ( 130.58 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 24.80 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 27.62 sec) si8_broy_lsd.inp -31.14863007679919 OK ( 50.47 sec) md-01.inp -0.116386167908E+01 OK ( 15.47 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-7 (106 of 194) done in 367.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137085800 OK ( 49.17 sec) si8_lsd_broy_wc_list.inp 992.1693045743 OK ( 48.96 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823815 OK ( 42.82 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 26.44 sec) c8_kerker.inp -44.11857062837820 OK ( 5.75 sec) c8_pmix.inp -43.56688833744318 OK ( 5.76 sec) c8_pmix_gapw.inp -41.11266625407766 OK ( 8.86 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-6-3 (139 of 194) done in 191.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429009553 OK ( 105.45 sec) input_shell.inp -178.836492432571049 OK ( 58.49 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QMMM/QS/regtest-shell-pol (151 of 194) done in 165.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 2.06 sec) si8_broy_stm.inp -30.92831595126398 OK ( 37.65 sec) si8_broy_wc.inp 1902.3459005981 OK ( 25.89 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 25.98 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 26.30 sec) si8_broy_dav_t300.inp -30.97124289411309 OK ( 44.35 sec) si8_broy_dav_t300_r.inp -31.06536104796994 OK ( 67.54 sec) si8_broy_dav_t5000_r.inp -31.15851464147009 OK ( 45.64 sec) si8_broy_dav_t300_lsd.inp -30.97300207097176 OK ( 88.08 sec) si8_broy_std_md.inp -31.06548770703503 OK ( 110.50 sec) si8_broy_dav_md.inp -31.07283550686679 OK ( 108.69 sec) si8_broy_davsparse_md.inp -31.06607603274090 OK ( 98.71 sec) si8_broy_ch.inp -30.95911274385511 OK ( 92.09 sec) mao_1.inp -34.30168601758672 OK ( 50.75 sec) mao_2.inp -34.30168601758672 OK ( 50.03 sec) mao_3.inp -34.30168601758672 OK ( 49.16 sec) mao_4.inp -16.76483187199732 OK ( 47.90 sec) mao_5.inp -17.15424637321069 OK ( 13.75 sec) local_energy.inp -34.30165995965509 OK ( 18.75 sec) local_stress.inp -31.06560242697212 OK ( 81.51 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-8 (36 of 194) done in 1095.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-kp-3 cc1.inp -45.38964266770501 OK ( 256.68 sec) bn1.inp 27 OK ( 3.40 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-kp-3 (125 of 194) done in 261.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316857E-02 OK ( 23.55 sec) LiH-stress-lda-uks.inp -5.41331233591E-02 OK ( 29.66 sec) LiH-stress-pbe-rks.inp 3.10592428842E-01 OK ( 31.93 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 46.66 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 30.55 sec) SiC-stress-tpss.inp 1.33145056111E+00 OK ( 184.35 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 25.80 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-stress (108 of 194) done in 376.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249667 OK ( 105.94 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 106.46 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272436 OK ( 106.99 sec) si8_noort_broy_wc_direct_ene.inp 555.1771777836 OK ( 103.65 sec) si8_lsd_broy_stm.inp -30.92831595126397 OK ( 32.82 sec) si8_lsd_broy_wc_ene.inp 1440.4655687537 OK ( 26.30 sec) si8_lsd_broy_wc.inp 2032.3788469186 OK ( 25.93 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-6-2 (89 of 194) done in 511.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 138.56 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 137.68 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 139.55 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 127.48 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 73.48 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-slab (75 of 194) done in 619.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641241331 OK ( 107.36 sec) Si_bulk8-2.inp -31.297821641241331 OK ( 97.93 sec) Si_bulk8-3.inp -31.297821641239604 OK ( 56.55 sec) Si_bulk8-4.inp -31.297821641234613 OK ( 54.52 sec) Si_bulk8-5.inp -31.297821642994030 OK ( 54.38 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-dft-filtermat (121 of 194) done in 373.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650716 OK ( 44.10 sec) si8_kerker.inp -31.15224294859118 OK ( 44.28 sec) si8_pulay.inp -31.16058546019694 OK ( 46.96 sec) si8_broy.inp -31.14863007620939 OK ( 44.75 sec) si8_pulay_md.inp -31.16148751713639 OK ( 161.89 sec) si8_pulay_skip.inp -31.16145405092690 OK ( 83.12 sec) si8_pulay_reduce.inp -31.16058546019709 OK ( 44.50 sec) si8_pulay_restore.inp -31.16058546019694 OK ( 44.24 sec) si8_pulay_inverse.inp -31.16058546019708 OK ( 24.32 sec) si8_pulay_inv_dbcsr.inp -31.16058546019493 OK ( 23.61 sec) si8_pulay_off.inp -33.01431207828089 OK ( 23.43 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986722 OK ( 22.87 sec) si8_pulay_mocubes.inp -31.16058546019694 OK ( 22.54 sec) si7c_kerker_test4.inp -32.89224024014208 OK ( 23.83 sec) si7c_kerker_test4_nopmix.inp -32.96309487122831 OK ( 24.18 sec) si7c_pulay_gapw.inp -32.83223837803804 OK ( 32.62 sec) si7c_broy_gapw.inp -32.75458171207595 OK ( 35.88 sec) si7c_broy_gapw_a04_atomic.inp -32.84004749683221 OK ( 44.99 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739007 OK ( 6.99 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873961 OK ( 44.91 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/tests/QS/regtest-gpw-5 (76 of 194) done in 851.00 sec awk: cannot open /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/status/REGTEST_TASK_RESULT-xTB-regtest-3 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/status/REGTEST_TASK_RESULT-xTB-regtest-3 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/status/REGTEST_TASK_RESULT-xTB-regtest-3 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/status/REGTEST_TASK_RESULT-xTB-regtest-3 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/status/REGTEST_TASK_RESULT-xTB-regtest-4 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/status/REGTEST_TASK_RESULT-xTB-regtest-4 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/status/REGTEST_TASK_RESULT-xTB-regtest-4 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/status/REGTEST_TASK_RESULT-xTB-regtest-4 (No such file or directory) -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2021-10-25_20-05-27 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=331.9, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=132.78460000000047, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=100.7471999999998, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=55.2619999999998, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=29.834000000000003, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=12.696000000000003, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 2836 Total number of tests 2836 GREPME 0 0 2836 0 2836 X Summary: correct: 2836 / 2836; 23min Status: OK -------------------------------------------------------------------------- Regtest took 1368.00 seconds. -------------------------------------------------------------------------- Mon Oct 25 20:28:14 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-10-25 20:28:15+00:00