StartDate: 2021-10-25 19:40:20+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-ssmp... image not found. #################### Building Image cp2k-ssmp #################### Dockerfile: /tools/docker/Dockerfile.test_ssmp 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 e4e3aff6600f Removing intermediate container e4e3aff6600f ---> cc2db27e11c6 Step 4/9 : COPY ./scripts/install_basics.sh . ---> 16db4cdfeca4 Step 5/9 : RUN ./install_basics.sh ---> Running in 4f13e21c290b 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 4f13e21c290b ---> b3b1512dad4a Step 6/9 : COPY ./scripts/install_regtest.sh . ---> d0377826d485 Step 7/9 : RUN ./install_regtest.sh local ssmp ---> Running in 14360b25b4df './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 14360b25b4df ---> c97f2361ad80 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 5ead489e0010 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"] ---> Running in 98cd08616be6 Removing intermediate container 98cd08616be6 ---> 2d2a5f11f34c Successfully built 2d2a5f11f34c Successfully tagged gcr.io/cp2k-org-project/img_cp2k-ssmp-arch-b51:gittree-6fec169-buildargs-9463269 Pushing image cp2k-ssmp... done. #################### Running Image cp2k-ssmp #################### ========== Fetching Git Commit ========== CommitSHA: 32b7dab7e1af6bdd3d21c9cb69d14b18d69f5be4 CommitTime: 2021-10-25 16:38:07 +0200 CommitAuthor: Fabian Belleflamme CommitSubject: Adjust regtests ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 58 input files and 0 errors. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/ssmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version ssmp -cp2kdir ../../../ *************************** testing started ****************************** started on Mon Oct 25 19:53:04 UTC 2021 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 1 OMP_NUM_THREADS = 2 OMP_STACKSIZE = (default) KMP_STACKSIZE = (not set) cp2k_run_prefix = cp2k_run_postfix = cp2k_prefix = /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp cp2k_postfix = cp2k_version = ssmp dir_triplet = local 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 ------------------------------------ CC = /opt/cp2k-toolchain/install/gcc-11.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-11.2.0/bin/g++ AR = ar -r FC = /opt/cp2k-toolchain/install/gcc-11.2.0/bin/gfortran LD = /opt/cp2k-toolchain/install/gcc-11.2.0/bin/gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__SPGLIB -D__LIBVORI # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openblas-0.3.10/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.6/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.2/include' -I'/opt/cp2k-toolchain/install/COSMA-2.5.0/include' -I'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.3/include' -I'/opt/cp2k-toolchain/install/SpLA-1.4.0/include' -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openblas-0.3.10/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.6/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.2/include' -I'/opt/cp2k-toolchain/install/COSMA-2.5.0/include' -I'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.3/include' -I'/opt/cp2k-toolchain/install/SpLA-1.4.0/include' $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) CXXFLAGS = -O2 -fno-omit-frame-pointer -g -march=native -mtune=native # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openblas-0.3.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.10/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/opt/cp2k-toolchain/install/libxc-5.1.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.6/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.2/lib' -L'/opt/cp2k-toolchain/install/COSMA-2.5.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/COSMA-2.5.0/lib' -L'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/lib' -L'/opt/cp2k-toolchain/install/gsl-2.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.6/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -L'/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -L'/opt/cp2k-toolchain/install/libvori-210412/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-210412/lib' -L'/opt/cp2k-toolchain/install/SpFFT-1.0.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-1.0.3/lib' -L'/opt/cp2k-toolchain/install/SpLA-1.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpLA-1.4.0/lib' LIBS = -lsymspg -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== /opt/cp2k-toolchain/install/gcc-11.2.0/bin/gfortran --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 (ssmp) =========== /opt/cp2k-toolchain/install/gcc-11.2.0/bin/gcc --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 (ssmp) =========== 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 (ssmp) ========== 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 (ssmp) ========= /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=local VERSION=ssmp (make output is written to /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/make.out) make -j 32 ARCH=local VERSION=ssmp went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp : linux-vdso.so.1 (0x00007ffde014a000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fbe25013000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fbe24ff0000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.10/lib/libopenblas.so.0 (0x00007fbe2445c000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-11.2.0/lib64/libstdc++.so.6 (0x00007fbe24244000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-11.2.0/lib64/libgfortran.so.5 (0x00007fbe23f94000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fbe23e45000) libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 (0x00007fbe23e17000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-11.2.0/lib64/libgomp.so.1 (0x00007fbe23dd2000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-11.2.0/lib64/libgcc_s.so.1 (0x00007fbe23db7000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-11.2.0/lib64/libquadmath.so.0 (0x00007fbe23d6e000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fbe23b7c000) /lib64/ld-linux-x86-64.so.2 (0x00007fbe25021000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc quip smm_dnn smm xsmm spglib libvori libbqb Skipping QS/regtest-mp2-block : missing required feature : parallel Skipping QS/regtest-mp2-block : missing required feature : mpiranks==2||mpiranks==4 Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-rma : missing required feature : mpiranks==4 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-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-elpa-2 : missing required feature : elpa 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-pexsi : missing required feature : pexsi 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-elpa-qr : missing required feature : elpa Skipping QS/regtest-elpa : missing required feature : elpa Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/test/UNIT/parallel_rng_types_unittest (1 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/UNIT/parallel_rng_types_unittest (1 of 291) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/test/UNIT/memory_utilities_unittest (2 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/UNIT/memory_utilities_unittest (2 of 291) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/test/UNIT/libcp2k_unittest (3 of 291) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/test/UNIT/grid_unittest (4 of 291) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-admm-stress-numer (5 of 291) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-admm-grad-numer (6 of 291) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-double-hybrid-stress-numer (7 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/UNIT/libcp2k_unittest (3 of 291) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/UNIT/grid_unittest grid_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/UNIT/grid_unittest (4 of 291) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-double-hybrid-grad-numer (8 of 291) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-admm-stress (9 of 291) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-lr-grad (10 of 291) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-lr-stress (11 of 291) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-mp2-opt (12 of 291) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-admm-grad (13 of 291) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-double-hybrid-stress (14 of 291) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-double-hybrid-grad (15 of 291) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/LIBTEST/libvori (16 of 291) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/LIBTEST/libbqb (17 of 291) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-grid (18 of 291) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-corr_dipm (19 of 291) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-admm-gapw (20 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -5.94221355007E-01 OK ( 2.38 sec) CH3_pbe_mp2_an.inp -2.46395259395E+00 OK ( 4.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-double-hybrid-stress-numer (7 of 291) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-rs-dhft (21 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -5.90054463692E-01 OK ( 2.30 sec) CH3_pbe_mp2_an.inp -2.46395259398E+00 OK ( 4.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-double-hybrid-stress (14 of 291) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sos-mp2-lr (22 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.498782649633036 OK ( 8.94 sec) CH_pbe_mp2.inp -7.566477296700396 OK ( 10.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-double-hybrid-grad-numer (8 of 291) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-rpa-lr (23 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp 1.20969011449E+01 OK ( 11.79 sec) CH_grad_admm_numerical.inp -1.25961376842E+01 OK ( 9.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-admm-stress-numer (5 of 291) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-lr (24 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp -5.868029710934345 OK ( 11.83 sec) H2O_grad_admm_default.inp -17.004795349360212 OK ( 9.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-admm-grad-numer (6 of 291) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-xastdp (25 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 4.90 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 15.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-corr_dipm (19 of 291) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gw2x (26 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.724767496356106 OK ( 6.56 sec) H2O-rsLDAlrMP2.inp -16.899255585036130 OK ( 6.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-rs-dhft (21 of 291) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-negf (27 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.498782649624172 OK ( 8.67 sec) CH_pbe_mp2.inp -7.494305861278315 OK ( 14.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-double-hybrid-grad (15 of 291) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-negf-fft (28 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102333437660 OK ( 8.48 sec) H2O-sos-mp2-lr.inp -16.861067001370184 OK ( 7.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sos-mp2-lr (22 of 291) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-rpa-axk (29 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp -0.09704622639366 OK ( 7.45 sec) opt_basis_O_auto_gen.inp -0.09700205052376 OK ( 9.16 sec) opt_basis_O_num_func.inp -0.09706551521223 OK ( 7.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-mp2-opt (12 of 291) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-rpa-rse (30 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp -9.32626719992E+00 OK ( 7.15 sec) CH_mp2_lr.inp -5.76814363904E+00 OK ( 11.46 sec) H2O_mp2_lr_Coulomb_metric.inp -9.32473574710E+00 OK ( 8.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-lr-stress (11 of 291) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-hirshfeld (31 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254477433 OK ( 0.32 sec) simple_non-ortho_grid_validate.inp -18.04976254477436 OK ( 0.42 sec) simple_non-ortho_grid_ref.inp -18.04976254477452 OK ( 0.24 sec) simple_non-ortho_grid_dgemm.inp -18.05635361766090 OK ( 0.42 sec) simple_ortho_grid_auto.inp -21.04944231395060 OK ( 0.61 sec) simple_ortho_grid_validate.inp -21.04944231395059 OK ( 0.59 sec) simple_ortho_grid_ref.inp -21.04944231395059 OK ( 0.66 sec) simple_ortho_grid_dgemm.inp -21.04944231897074 OK ( 0.41 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472391001 OK ( 5.14 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857472591239 OK ( 5.07 sec) H2O-1_ortho_grid_auto.inp -17.17857476450144 OK ( 3.60 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476455104 OK ( 4.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-grid (18 of 291) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-embed (32 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/LIBTEST/libvori test_01.inp - OK ( 11.61 sec) test_02.inp - OK ( 16.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/LIBTEST/libvori (16 of 291) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-pod (33 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/LIBTEST/libbqb test_01.inp - OK ( 32.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/LIBTEST/libbqb (17 of 291) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-debug-1 (34 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615065 OK ( 1.44 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.32 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.46 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.39 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.37 sec) HeH-cdft-3.inp 1.197176182559 OK ( 0.43 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-hirshfeld (31 of 291) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-debug-2 (35 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp -8.79387446639E+00 OK ( 8.01 sec) CH_stress_admm_none.inp -3.60942612689E+00 OK ( 8.52 sec) H2O_stress_admm.inp -9.35749576246E+00 OK ( 9.06 sec) CH_stress_admm.inp -3.52129421442E+00 OK ( 8.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-admm-stress (9 of 291) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-debug-3 (36 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753356 OK ( 8.55 sec) Cubic_RPA_RSE_H2.inp -1.174785704101149 OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-rpa-rse (30 of 291) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-debug-4 (37 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp -16.859418757137689 OK ( 9.51 sec) CH_grad_admm_none.inp -5.846828570776333 OK ( 13.79 sec) H2O_grad_admm.inp -16.879784807832898 OK ( 9.86 sec) CH_grad_admm.inp -5.847426909182297 OK ( 11.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-admm-grad (13 of 291) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-debug-5 (38 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp -16.928059822018536 OK ( 10.56 sec) H2O_mp2_lr_mme.inp -16.852687816183199 OK ( 12.98 sec) CH_mp2_lr.inp -7.102688326176223 OK ( 12.62 sec) H2O_mp2_lr_Coulomb_metric.inp - OK ( 12.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-lr-grad (10 of 291) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-stda-force (39 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265942 OK ( 6.79 sec) H2O-mp2-gpw-lr.inp -16.964068900721966 OK ( 4.09 sec) H2O-ri-mp2-lr.inp -16.861821881785936 OK ( 6.13 sec) H2O-ri-mp2-lr-mme.inp -16.856179414873672 OK ( 15.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-lr (24 of 291) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-stda-force-2 (40 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958559891 OK ( 8.00 sec) H2O-ri-rpa-lr-mme.inp -16.851021882949549 OK ( 5.01 sec) H2O-rpa-axk-lr.inp -16.840956529403250 OK ( 15.76 sec) H2O-rpa-cubic-lr.inp -16.867724881735480 OK ( 7.59 sec) H2O-rpa-cubic-lr-mme.inp -16.857667483475407 OK ( 3.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-rpa-lr (23 of 291) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-stda-force-3 (41 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-negf li_chain.inp - OK ( 42.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-negf (27 of 291) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-stda-force-4 (42 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 47.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-negf-fft (28 of 291) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt-force (43 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-stda-force-4 h2o_v01.inp 402.001444 OK ( 15.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-stda-force-4 (42 of 291) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt-force-2 (44 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405795770 OK ( 26.25 sec) RPA_AXK_H2O_svd.inp -17.230492622010598 OK ( 28.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-rpa-axk (29 of 291) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt-force-3 (45 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-debug-2 h2o_lri.inp 0.222165566071E+02 OK ( 13.00 sec) h2o_pade_fd.inp 0.168333363169E+02 OK ( 13.57 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 15.61 sec) h2o_hfx_admm.inp 0.153251090463E+02 OK ( 9.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-debug-2 (35 of 291) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-diag (46 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 10.00 sec) h2o_polar.inp 0.166347691437E+02 OK ( 7.36 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 6.26 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 8.72 sec) h2o_gga.inp 0.165142471492E+02 OK ( 17.37 sec) h2o_gapw.inp 0.170647717900E+02 OK ( 9.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-debug-1 (34 of 291) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-1 (47 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-stda-force-2 h2o_f09.inp -17.04837819336100 OK ( 5.08 sec) h2o_f10.inp -16.66860074430140 OK ( 6.98 sec) h2o_f10b.inp -17.00363264930929 OK ( 5.26 sec) h2o_f10c.inp -17.11290579606167 OK ( 7.79 sec) h2o_f11.inp -17.23630822848584 OK ( 14.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-stda-force-2 (40 of 291) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-2 (48 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 7.29 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 8.01 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 6.65 sec) O2-HF-uks.inp 524.866496 OK ( 3.18 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 25.59 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 3.69 sec) Ne-pbc-truncated.inp 919.922795 OK ( 3.96 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 8.59 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 10.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gw2x (26 of 291) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-3 (49 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.411901963703 OK ( 6.58 sec) h2o_pbe0_admm.inp 0.426369189904 OK ( 5.26 sec) h2o_HSE06.inp 0.436263865395 OK ( 12.23 sec) h2o_HSE06_admm.inp 0.381688458913 OK ( 16.71 sec) h2o_pbe0TC.inp 0.430192261313 OK ( 10.67 sec) h2o_pbe0TC_admm.inp 0.426587862688 OK ( 16.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-debug-3 (36 of 291) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-4 (50 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918434 OK ( 6.71 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918431 OK ( 6.29 sec) CH3-BP-CAUCHY.inp -7.34857884918434 OK ( 6.28 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959340 OK ( 3.56 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 9.40 sec) H2O-ADMMP-OPTX.inp -16.84585714177485 OK ( 3.07 sec) O2-triplet-ADMMS.inp -31.32005439211836 OK ( 23.87 sec) MD-1.inp -8.05212222523922 OK ( 16.49 sec) H2-geo-ALL.inp -1.15560300364725 OK ( 13.26 sec) MD-2-ALL.inp -8.05318571883500 OK ( 12.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-admm-gapw (20 of 291) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-5 (51 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-debug-4 h2o_dip01.inp -0.150643971028E+00 OK ( 4.16 sec) h2o_dip02.inp 0.149038318610E+00 OK ( 3.78 sec) h2o_dip03.inp 0.149038320325E+00 OK ( 2.79 sec) h2o_dip04.inp 0.127891724085E+00 OK ( 3.19 sec) h2o_dip05.inp 0.804631408379E-01 OK ( 4.93 sec) h2o_dip06a.inp 0.940675478699E-01 OK ( 5.70 sec) h2o_dip06.inp 0.113262966613E+00 OK ( 8.95 sec) h2o_dip07.inp 0.171286322341E+00 OK ( 4.56 sec) h2o_dip08.inp 0.150416154991E+00 OK ( 3.25 sec) h2o_dip09.inp 0.101081266711E+00 OK ( 5.88 sec) h2o_dip10.inp 0.150644266924E+00 OK ( 4.24 sec) h2o_dip11.inp 0.804659694315E-01 OK ( 8.84 sec) h2o_dip11b.inp 0.104678363910E+00 OK ( 7.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-debug-4 (37 of 291) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-debug (52 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-stda-force h2o_f01.inp -17.04837834996802 OK ( 4.97 sec) h2o_f02.inp -17.10271326121478 OK ( 5.12 sec) h2o_f03.inp -17.00411157941167 OK ( 5.41 sec) h2o_f04.inp -17.04707451944185 OK ( 4.53 sec) h2o_f05.inp -17.24250915796105 OK ( 6.46 sec) h2o_f06.inp -17.24250915829655 OK ( 5.77 sec) h2o_f07.inp -17.23463662845554 OK ( 8.84 sec) h2o_f08a.inp -17.23033252463899 OK ( 8.68 sec) h2o_f08b.inp -17.23207360292982 OK ( 10.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-stda-force (39 of 291) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-stda (53 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212970 OK ( 11.03 sec) helium-pbe-4A.inp -5.08059541357475 OK ( 12.69 sec) helium-pbe-5A.inp -5.08297666385725 OK ( 9.32 sec) ethylene-pbe-4A.inp -26.56120428945604 OK ( 15.37 sec) furane-pbe-4A.inp -80.83277823390648 OK ( 38.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-pod (33 of 291) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-stda-force (54 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-stda water_xTB.inp 0.185374E+00 OK ( 7.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-stda (53 of 291) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-almo-strong (55 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-stda-force-3 h2o_f18.inp -16.66860019590984 OK ( 10.70 sec) h2o_f19.inp -16.67209150973556 OK ( 9.34 sec) h2o_f20.inp -16.67215317932502 OK ( 9.30 sec) h2o_f21.inp -17.01262005246208 OK ( 4.04 sec) h2o_f22.inp -17.13162782010466 OK ( 7.69 sec) h2o_f23.inp -17.19069234992668 OK ( 6.68 sec) h2o_f24.inp -17.19751728760886 OK ( 10.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-stda-force-3 (41 of 291) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-5 (56 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501148 OK ( 1.36 sec) H2O-32-xtb-ls-2.inp -46.150675466617471 OK ( 0.42 sec) H2O-32-xtb-ls-3.inp -92.315985244652239 OK ( 0.47 sec) H2O-32-xtb-ls-4.inp -92.315984055047494 OK ( 0.66 sec) H2O-32-xtb-ls-5.inp -92.315984900840078 OK ( 0.57 sec) H2O-32-xtb-ls-6.inp -92.315984055047494 OK ( 0.65 sec) H2O-32-xtb-ls-7.inp -92.315984880279274 OK ( 0.54 sec) H2O-32-xtb-ls-8.inp -92.315984903564342 OK ( 0.63 sec) H2O-xtb-tc2-1.inp -92.315984177510941 OK ( 0.64 sec) H2O-xtb-tc2-2.inp -92.315984177511282 OK ( 0.63 sec) H2O-32-xtb-trs4.inp -46.150675498649122 OK ( 0.35 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649122 OK ( 0.38 sec) h2o_vib.inp 1465.675518 OK ( 3.73 sec) tmol.inp -41.908538858132431 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-4 (50 of 291) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Pimd/regtest-1 (57 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 1.24 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.09 sec) H2O-B3LYP-full.inp 519.822873 OK ( 7.14 sec) H2O-B3LYP-full-restart.inp - OK ( 1.30 sec) CO-PBE0.inp 519.471902 OK ( 5.67 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 12.19 sec) H2O-32-ot_solver.inp 500.422869 OK ( 15.90 sec) Ne-pbc-truncated.inp 890.773794 OK ( 3.92 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 5.37 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 3.35 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 4.28 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 3.76 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 16.97 sec) CH3-PBE-uks.inp 265.243341 OK ( 13.50 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 2.54 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 2.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-xastdp (25 of 291) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Pimd/regtest-2 (58 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.39 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.39 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 0.88 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 5.24 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.49 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.15 sec) ch2o_t07.inp 0.914433972994E+00 OK ( 0.98 sec) ch2o_t08.inp 0.924084786637E+00 OK ( 6.41 sec) ch3br_nonbond_2.inp -11.78062819229339 OK ( 1.19 sec) ch3br_nonbond.inp -11.78062802267187 OK ( 0.17 sec) ch3br_atprop_nonbond.inp -11.78112949522891 OK ( 5.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-debug (52 of 291) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-pao-2 (59 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.88 sec) H2O-field-gopt-lsd.inp -5.76960970095176 OK ( 2.98 sec) H2O-field.inp - OK ( 7.68 sec) H2O-field-lsd.inp -5.76948986131182 OK ( 0.66 sec) HF-field.inp -5.62817044142137 OK ( 1.49 sec) HF-field-gopt.inp -5.66007154666120 OK ( 0.85 sec) HF-field-debug.inp - OK ( 7.99 sec) HF-dfilter-debug.inp - OK ( 4.70 sec) HF-dfield-gopt.inp -5.66113975857425 OK ( 2.00 sec) HF-dfield.inp -5.66099020966660 OK ( 0.74 sec) HF-dfield-debug.inp - OK ( 5.33 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.13 sec) HF-loc-field-gopt.inp -5.66976248300648 OK ( 0.87 sec) HF-loc-field-debug.inp - OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-2 (48 of 291) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt-2 (60 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.20 sec) h2o_rtp.inp -5.76549019124211 OK ( 5.26 sec) h2o_emd.inp -5.76683221354589 OK ( 2.76 sec) si8_wan.inp -14.36403406802523 OK ( 2.01 sec) si_kp.inp -14.75266668155250 OK ( 3.56 sec) tmol.inp -41.90853885813241 OK ( 0.73 sec) ch2o.inp -7.84456570305608 OK ( 0.23 sec) ch2o_print.inp -7.84456570305608 OK ( 0.34 sec) ch2o_cube.inp -7.84456570305607 OK ( 0.85 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.31 sec) ch2o_loc.inp -13.55045387785785 OK ( 1.14 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.59 sec) si_print.inp -14.75266668154360 OK ( 3.12 sec) si_band.inp -14.75266668154360 OK ( 2.70 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.24 sec) graphite-stm.inp -7.91352193418843 OK ( 2.79 sec) si_dos.inp -14.75266668154360 OK ( 2.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-3 (49 of 291) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt-3 (61 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102490 OK ( 0.77 sec) He2H-cdft-state-1a.inp 1.594524947126 OK ( 1.63 sec) He2H-cdft-state-1b.inp 0.515235783268 OK ( 3.15 sec) He2H-cdft-state-2a.inp 1.994632273694 OK ( 2.56 sec) He2H-cdft-state-2b.inp 1.852668458837 OK ( 1.32 sec) He2H-mixed-cdft-1.inp -6.84813719591177 OK ( 1.28 sec) He2H-mixed-cdft-2.inp -7.90368524106276 OK ( 1.27 sec) He2H-mixed-cdft-3.inp -5.78009324693538 OK ( 1.01 sec) He2H-mixed-cdft-4.inp -6.73674733927797 OK ( 5.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-5 (56 of 291) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt-4 (62 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt-4 <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt-4 (62 of 291) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-stda (63 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-stda-force h2o_f12.inp -5.85052842359978 OK ( 6.50 sec) h2o_f13.inp -5.76860088550340 OK ( 6.38 sec) h2o_f14.inp -5.76860088550340 OK ( 6.79 sec) h2o_f18.inp -5.77037437397448 OK ( 8.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-stda-force (54 of 291) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-p-efield (64 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716974 OK ( 9.31 sec) bn.inp -50.599959228811912 OK ( 10.32 sec) BNH2-sheet.inp -13.641848377424129 OK ( 6.99 sec) FH-chain.strong.inp -98.638850796748216 OK ( 2.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-almo-strong (55 of 291) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-stress (65 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-debug-5 h2o_dip12.inp 0.197550892244E+00 OK ( 2.41 sec) h2o_dip13.inp 0.149038318610E+00 OK ( 4.39 sec) h2o_dip13b.inp 0.151671831679E+00 OK ( 6.24 sec) h2o_dip13c.inp 0.168627194619E+00 OK ( 4.84 sec) h2o_dip14.inp 0.815745822820E+00 OK ( 7.76 sec) h2o_dip15.inp 0.176997002022E+00 OK ( 6.43 sec) h2o_dip15b.inp 0.153260708502E+00 OK ( 5.58 sec) h2o_dip16.inp 0.157128093368E+00 OK ( 3.56 sec) h2o_dip16b.inp 0.131279651146E+00 OK ( 6.76 sec) h2o_dip17.inp 0.105779050335E+00 OK ( 4.78 sec) h2o_dip18.inp 0.164232838878E+00 OK ( 3.57 sec) h2o_dip19.inp 0.132011222333E+00 OK ( 7.28 sec) h2o_dip20.inp 0.260620397227E+00 OK ( 3.64 sec) h2o_dip21.inp 0.176823912040E+00 OK ( 3.05 sec) h2o_dip22.inp 0.135209164224E+00 OK ( 5.08 sec) h2o_dip23.inp 0.292668779120E+00 OK ( 3.33 sec) h2o_dip24.inp 0.143427772850E+00 OK ( 4.08 sec) h2o_dip25.inp 0.149038318610E+00 OK ( 3.12 sec) h2o_dip35.inp 0.159623722231E+00 OK ( 3.91 sec) h2o_dip36.inp 0.159624169779E+00 OK ( 6.91 sec) h2o_dip37.inp 0.145842142519E+00 OK ( 7.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-debug-5 (38 of 291) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-rpa (66 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.02 sec) ch2o_geo.inp -7.84652942485169 OK ( 0.24 sec) ch2o_lsd.inp -7.19650182424156 OK ( 1.49 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.55 sec) tmol.inp -41.90853885813241 OK ( 0.45 sec) h2.inp -1.03458111733093 OK ( 0.26 sec) h2_kab.inp -0.99816595710837 OK ( 0.34 sec) h2o-md.inp -185.14802701162751 OK ( 11.04 sec) h2o_str.inp -5.76547341028038 OK ( 3.58 sec) h2o-atprop.inp -185.16704903779578 OK ( 13.35 sec) h2o-atprop0.inp -187.45499307089051 OK ( 2.14 sec) si_geo.inp -14.55678348978412 OK ( 2.34 sec) si_kp.inp -14.75431716922753 OK ( 21.03 sec) h2o_dimer.inp -11.54506384130838 OK ( 1.04 sec) ghost.inp -1.03458109975585 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-1 (47 of 291) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-kg (67 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-stda CH2O_none.inp 0.00245398 OK ( 8.20 sec) CH2O_s1.inp 0.00464871 OK ( 7.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-stda (63 of 291) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ec (68 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt-force h2o_f01.inp -16.97072210462679 OK ( 8.44 sec) h2o_f02.inp -17.00582465516472 OK ( 7.65 sec) h2o_f03.inp -17.00548875401132 OK ( 7.43 sec) h2o_f04.inp -17.10679698014720 OK ( 6.47 sec) h2o_f05.inp -17.09136193487505 OK ( 8.49 sec) h2o_f06.inp -16.55487974588556 OK ( 9.58 sec) h2o_f07.inp -17.00806155854649 OK ( 9.16 sec) h2o_f08.inp -17.12526295778665 OK ( 6.79 sec) h2o_f09.inp -17.21975280560881 OK ( 8.42 sec) h2o_f10.inp -17.02954820220980 OK ( 9.24 sec) h2o_f10b.inp -17.08503047402411 OK ( 10.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt-force (43 of 291) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ec-force (69 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.181985E+00 OK ( 5.45 sec) ch2o_t2.inp 0.243152E+00 OK ( 5.74 sec) ch2o_t3.inp 0.182932E+00 OK ( 7.63 sec) ch2o_t4.inp 0.241502E+00 OK ( 5.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt-3 (61 of 291) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-4 (70 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846819 OK ( 1.71 sec) He2-cdft-diag-1.inp -4.526329437291810 OK ( 2.04 sec) He2-cdft-diag-2.inp -4.526329530761162 OK ( 1.94 sec) He2-mixed-cdft-diag-1.inp 444.493157682007 OK ( 1.06 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 0.91 sec) He2-mixed-cdft-diag-3.inp 444.493471275986 OK ( 1.06 sec) He2-mixed-cdft-diag-5.inp 444.493471275986 OK ( 1.13 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 0.88 sec) He2-mixed-cdft-diag-7.inp 535.869873289154 OK ( 1.08 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112139575 OK ( 1.79 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417281442 OK ( 1.69 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790169372 OK ( 1.08 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520303 OK ( 11.96 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492519 OK ( 10.08 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075428892 OK ( 13.96 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177411 OK ( 12.97 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401526 OK ( 7.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-diag (46 of 291) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-2-3 (71 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08499353873028 OK ( 11.77 sec) h2o_f12.inp -17.23314437862424 OK ( 8.08 sec) h2o_f13.inp -17.21220473071121 OK ( 12.03 sec) h2o_f14.inp -17.07269323287515 OK ( 17.29 sec) h2o_f15.inp -17.18915023364719 OK ( 6.30 sec) h2o_f16.inp -17.18920547152520 OK ( 7.17 sec) h2o_f17.inp -17.20476266416107 OK ( 6.96 sec) h2o_f18.inp -16.70951382015155 OK ( 10.42 sec) h2o_f19.inp -17.21018149301254 OK ( 13.80 sec) h2o_f20.inp -17.18911873596081 OK ( 8.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt-force-2 (44 of 291) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/DFTB/regtest-scc (72 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.84964 OK ( 5.64 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21160 OK ( 5.25 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 8.02 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.23197 OK ( 5.46 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87160 OK ( 8.79 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86884 OK ( 7.34 sec) no_pbe_uks_d_tddfpt.inp 0.28494 OK ( 6.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt-2 (60 of 291) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/DFTB/regtest-scc-2 (73 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25563824917E-01 OK ( 5.19 sec) H2O_stress_numdiag_mme.inp 7.71586257115E-02 OK ( 7.90 sec) H2_stress_num.inp -3.15708775900E+00 OK ( 7.48 sec) H2_stress_num_mme.inp -1.10003978481E+00 OK ( 8.47 sec) CH3_stress_an.inp 1.66390392418E+01 OK ( 11.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-stress (65 of 291) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hfx (74 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385562620 OK ( 12.03 sec) H2O_H2_pbe_mp2.inp -18.317851247000810 OK ( 16.57 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682813506 OK ( 6.79 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805935045 OK ( 47.09 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711925 OK ( 7.15 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558187 OK ( 6.41 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 12.64 sec) H2O_H2_pbe_grid.inp -18.324624975505778 OK ( 12.90 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387298 OK ( 5.94 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378215 OK ( 5.73 sec) H_H_given_embed.inp -0.490806789474796 OK ( 2.02 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016766215 OK ( 20.29 sec) H2O_H2_pbe_FAB.inp -18.382658543409832 OK ( 15.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-embed (32 of 291) done in 180.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-rel (75 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.18917899743903 OK ( 9.85 sec) h2o_f22.inp -17.20666199807762 OK ( 9.54 sec) h2o_f23.inp -16.71305460110798 OK ( 15.82 sec) h2o_f24.inp -17.20661694193883 OK ( 15.27 sec) h2o_f26.inp -16.75274791420364 OK ( 11.02 sec) h2o_f27.inp -16.75153365714948 OK ( 13.10 sec) h2o_f28.inp -16.73227374387673 OK ( 9.93 sec) h2o_f29.inp -17.20831564982730 OK ( 7.22 sec) h2o_f30.inp -17.20236904220766 OK ( 12.11 sec) h2o_f31.inp -17.21316685771846 OK ( 12.14 sec) h2o_f32.inp -17.20999702035359 OK ( 10.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt-force-3 (45 of 291) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ls-rtp (76 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376190 OK ( 6.22 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243902 OK ( 5.79 sec) RI_RPA_CH3.inp -7.415612316029162 OK ( 8.26 sec) RI_RPA_H2O_SYRK.inp -17.145691221376200 OK ( 7.13 sec) RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 2.99 sec) RI_RPA_H2O_minimax.inp -17.145691263471399 OK ( 6.22 sec) RI_RPA_H2O_PBE0.inp -17.122863632433692 OK ( 7.43 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055689 OK ( 10.20 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745195 OK ( 3.02 sec) RI_RPA_H2O_svd.inp -17.145691221376175 OK ( 6.63 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145530117968132 OK ( 5.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-rpa (66 of 291) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-admm-qps (77 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-kg H2_MD.inp -3.154884999071597 OK ( 11.02 sec) H2_MD-2.inp -3.154887180269533 OK ( 8.66 sec) H2_MD-3.inp -2.128219414836999 OK ( 5.52 sec) H2-libxc.inp -3.045353063882906 OK ( 0.58 sec) H2-libxc-ot.inp -3.045353063674068 OK ( 2.19 sec) H2-libxc-diag.inp -3.045353063886811 OK ( 1.13 sec) geo-phase-1.inp -2.229629661183214 OK ( 13.37 sec) geo-phase-2.inp - OK ( 0.13 sec) H2_KG-1.inp -3.085715087444292 OK ( 0.74 sec) H2_KG-2.inp -3.226998191270489 OK ( 3.01 sec) H2_H2O-xcLC.inp -18.143825548681004 OK ( 1.05 sec) H2_H2O-xcLLP.inp -18.143534965542067 OK ( 1.07 sec) H2_H2O-xcPW86.inp -18.143043341041842 OK ( 1.08 sec) H2_H2O-xcPW91.inp -18.142668217740212 OK ( 0.96 sec) H2_H2O-xcT92.inp -18.143724635395120 OK ( 0.89 sec) H2_H2O_ks.inp -18.130229623675390 OK ( 2.19 sec) H2_H2O_lsks.inp -18.130225855669188 OK ( 1.67 sec) H2-none.inp -3.359680359325877 OK ( 1.39 sec) H2_H2O-vdW.inp -18.149003391709375 OK ( 1.15 sec) H2_H2O-lri.inp 0.00011458 OK ( 5.82 sec) H2_H2O-kglri.inp -18.315742950547879 OK ( 5.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-kg (67 of 291) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/ATOM/regtest-pseudo (78 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071196 OK ( 31.73 sec) ice.inp -46.31849039724642 OK ( 9.21 sec) ice2.inp -46.30633640910418 OK ( 28.35 sec) Ru_geo.inp -7.01246011516797 OK ( 16.95 sec) ef_stress1.inp - OK ( 25.31 sec) ef_stress2.inp - OK ( 3.39 sec) ef_stress3.inp - OK ( 28.02 sec) ef_stress4.inp - OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-5 (51 of 291) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-7-1 (79 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153530 OK ( 1.19 sec) H2_H2O_ec.inp -18.464108628179218 OK ( 2.69 sec) H2_H2O_ecprim.inp -18.407102543305768 OK ( 2.16 sec) 2H2O_ecmao.inp -34.083890171069186 OK ( 8.97 sec) 2H2O_ecmao2.inp -34.443711491863603 OK ( 3.70 sec) HF_ec_dipole.inp -24.891706036835373 OK ( 4.59 sec) HF_ec_field.inp -24.890870603139497 OK ( 4.91 sec) H2O_ec_trs4.inp -17.296853080783333 OK ( 1.31 sec) N2_ec_tc2.inp -19.814762143139117 OK ( 1.75 sec) H2O_ec_sign.inp -17.296852479339268 OK ( 1.11 sec) H2O_ec_otdiag_gs.inp -17.215533866999237 OK ( 1.26 sec) H2O_ec_otdiag_atomic.inp -17.262953794245767 OK ( 1.18 sec) N2_ec.inp -19.908845246568166 OK ( 2.60 sec) H2O_ec.inp -17.262953794245828 OK ( 2.11 sec) H2_H2O_KSKGeH_AO_grad.inp 0.01991310 OK ( 6.18 sec) H2_H2O_KSKGeH_MO_grad.inp 0.02066929 OK ( 5.31 sec) H2_H2O_LSKGaH_AO_grad.inp 0.24253827 OK ( 0.74 sec) H2_H2O_LSKGaH_MO_grad.inp 0.24256217 OK ( 0.81 sec) H2_H2O_KSKGeH_AO_an.inp 1.95042985057E+02 OK ( 3.19 sec) H2_H2O_KSKGeH_MO_an.inp -9.06100775600E-01 OK ( 11.50 sec) H2_H2O_LSKGaH_AO_an.inp 1.49007996537E+02 OK ( 1.49 sec) H2_H2O_LSKGaH_MO_an.inp 1.49107834133E+02 OK ( 1.21 sec) H2O_KSH_MO_an.inp 4.50118137345E+01 OK ( 0.31 sec) H2O_KSH_AO_numdiag.inp -2.41849782044E+00 OK ( 2.19 sec) N2_ec-hfx.inp -19.815843571755920 OK ( 3.12 sec) N2_ec-hfx-admm.inp -19.843417497096038 OK ( 7.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ec (68 of 291) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/SE/regtest-force-mixing (80 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861651 OK ( 1.93 sec) H2O-field-gopt-lsd.inp -16.84348812829916 OK ( 3.58 sec) H2O-field.inp -15.90320150373300 OK ( 0.55 sec) H2O-field-lsd.inp -15.92914916395204 OK ( 0.98 sec) HF-field.inp -24.70767796237113 OK ( 4.53 sec) HF-field-gopt.inp -24.70292863028882 OK ( 11.09 sec) HF-field-debug.inp - OK ( 19.64 sec) HF-dfilter-debug.inp - OK ( 12.45 sec) HF-dfield-gopt.inp -24.70417205608722 OK ( 7.91 sec) HF-dfield.inp -24.70404339826419 OK ( 4.16 sec) HF-dfield-debug.inp - OK ( 20.65 sec) HF-loc-field.inp -24.70412191165729 OK ( 4.12 sec) HF-loc-field-gopt.inp -24.72100063320888 OK ( 12.69 sec) HF-loc-field-debug.inp - OK ( 9.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-p-efield (64 of 291) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-8 (81 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-rel h2o-1.inp -75.93975427734595 OK ( 4.01 sec) h2o-2.inp -75.93978939363483 OK ( 3.96 sec) h2o-3.inp -75.94409355516976 OK ( 14.61 sec) h2o-4.inp -75.95928404015912 OK ( 14.13 sec) h2o-5.inp -75.51398967038104 OK ( 14.19 sec) Hg_rel.inp -19596.66535613486485 OK ( 19.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-rel (75 of 291) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ot (82 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 3.66 sec) hcn_ts_r.inp 0.0841824026 OK ( 3.89 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.22 sec) hcn_ts_fix_e.inp -0.0641024037 OK ( 7.58 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 7.36 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 7.39 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 7.46 sec) hcn_md.inp -16.50121471895418 OK ( 4.93 sec) hcn_meta_coord.inp -16.65113632013804 OK ( 5.62 sec) hcn_meta_chaincoord.inp -16.64019903493698 OK ( 5.11 sec) hcn_meta_chaincoord_kind.inp -16.64019903493692 OK ( 5.43 sec) H2O_meta_pop.inp -17.15519749202244 OK ( 5.09 sec) H2O_meta_langevin.inp -17.16840573154434 OK ( 5.94 sec) Au13ico_mtd.inp -433.32355790138183 OK ( 11.40 sec) Au12_rmsd_AB_mtd.inp -397.79481882167647 OK ( 8.47 sec) Au12_rmsd_A_mtd.inp -397.77606915974661 OK ( 8.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-2-3 (71 of 291) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-grad (83 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ec-force N2_t01.inp -19.81197882293606 OK ( 4.11 sec) N2_t02.inp -19.81193992206027 OK ( 7.57 sec) N2_t03.inp -19.81193992208601 OK ( 8.00 sec) N2_t04.inp -19.91950764923068 OK ( 4.21 sec) N2_t05.inp -19.45601327358303 OK ( 7.25 sec) N2_t06.inp -19.89228099203766 OK ( 9.91 sec) N2_t07.inp -19.44508292698255 OK ( 3.46 sec) N2_t08.inp -19.54242231073763 OK ( 3.48 sec) N2_t08b.inp -19.54242225424570 OK ( 3.40 sec) N2_t09.inp -19.52266035514096 OK ( 5.63 sec) N2_t10.inp -19.10767135870043 OK ( 7.02 sec) N2_t11.inp -19.87201569403332 OK ( 10.48 sec) N2_t12.inp -19.87215956274963 OK ( 10.85 sec) N2_t13.inp -19.87400375270013 OK ( 9.70 sec) N2_t14.inp -19.87377227302796 OK ( 9.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ec-force (69 of 291) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-plus_u (84 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.78 sec) base2.inp -4.08611630192434 OK ( 3.92 sec) base3.inp -4.08519715577319 OK ( 7.05 sec) str1.inp -4.08612900850098 OK ( 6.34 sec) str2.inp -32.67544573650540 OK ( 40.34 sec) str3.inp -4.08521550626913 OK ( 35.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/DFTB/regtest-scc-2 (73 of 291) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-3 (85 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055962 OK ( 3.59 sec) H2O-ls-emd-ewindow.inp 0.05293807927566 OK ( 2.74 sec) H2O-ls-emd-ngs.inp -17.02550719537815 OK ( 1.15 sec) H2O-ls-rtp-bch.inp -17.08907706662020 OK ( 1.51 sec) H2O-ls-rtp.inp -17.08907732641317 OK ( 2.23 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641317 OK ( 0.69 sec) H2O-ls-emd-scf-restart.inp -17.08906866055962 OK ( 1.00 sec) H2O-ls-emd-mcweeny.inp -17.08906866055964 OK ( 2.84 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336606 OK ( 1.16 sec) emd-KG.inp -18.11820168769548 OK ( 1.75 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.76 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.71 sec) H2O-ls-emd-mixing.inp -17.08894042536545 OK ( 5.84 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816964 OK ( 50.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ls-rtp (76 of 291) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ps-implicit-1-3 (86 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812329223 OK ( 0.96 sec) H2O_pao_exp.inp -17.202700832968372 OK ( 7.77 sec) H2O_pao_fock.inp -17.202700809208700 OK ( 18.34 sec) H2O_pao_rotinv.inp -17.202692125284344 OK ( 41.65 sec) H2O_pao_eq_prim.inp -17.202700829854848 OK ( 0.67 sec) H2O_pao_gth.inp -17.202684748186932 OK ( 18.09 sec) H2O_pao_exp_cluster.inp -17.202700830167224 OK ( 0.81 sec) H2O_pao_exp_cluster_sp.inp -17.202700808342463 OK ( 0.66 sec) H2O_pao_exp_sp.inp -17.202700761673128 OK ( 0.65 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 18.52 sec) H2O_pao_exp_hybrid.inp -17.202700830087174 OK ( 3.52 sec) H2O_pao_fock_hybrid.inp -17.202700806801626 OK ( 5.43 sec) H2O_pao_rotinv_hybrid.inp -17.202694072101984 OK ( 14.91 sec) H2O_pao_gth_hybrid.inp -17.202681595947645 OK ( 2.01 sec) H2O_ref2.inp -17.202822380856801 OK ( 1.22 sec) H2O_pao_rotinv_restart.inp -17.202811345617960 OK ( 1.18 sec) H2O_pao_check_grad.inp - OK ( 10.13 sec) H2O_pao_mixing.inp -17.204697953018282 OK ( 10.56 sec) H2O_pao_minimal.inp -17.140031230471731 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-pao-2 (59 of 291) done in 170.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ps-implicit-2-2 (87 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.28 sec) ch2o-2.inp -5.75087368892707 OK ( 0.13 sec) ch2o-3.inp -5.75463060809440 OK ( 0.39 sec) H+.inp 0.23499952945092 OK ( 0.64 sec) ch2o-4.inp -5.75087369849485 OK ( 0.36 sec) ch2o-5.inp -5.75463063389099 OK ( 1.20 sec) ch2o.inp -5.75087391751536 OK ( 0.12 sec) ch2o-r.inp -5.75087391754637 OK ( 0.07 sec) ch2o-p.inp -5.75087391754637 OK ( 0.11 sec) co.inp -5.04980895105759 OK ( 0.06 sec) h2o-1.inp -130.55701160134765 OK ( 2.86 sec) h2o-2.inp -130.54671457542992 OK ( 2.32 sec) h2o-3.inp -130.53135445145830 OK ( 2.28 sec) h2o-4.inp -130.55701202522684 OK ( 2.85 sec) h2o.inp -130.41378131485681 OK ( 1.09 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 1.91 sec) ch2o-ot1.inp -5.75817760657270 OK ( 0.16 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.16 sec) ch2o-ot3.inp -5.74238713882778 OK ( 0.14 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.14 sec) ch2o-ot6.inp -5.72519022607777 OK ( 0.16 sec) h2o-5.inp -130.55701160134765 OK ( 3.48 sec) test-lsd.inp -5.75878702495206 OK ( 0.79 sec) fa_atprop.inp -5.75463073188988 OK ( 0.24 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.09 sec) h2o_atprop.inp -130.55609411129316 OK ( 8.43 sec) h2o_md.inp -130.43511524968491 OK ( 5.03 sec) h2o_emd.inp -4.06522754234820 OK ( 2.27 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.89 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.07 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 1.35 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.80 sec) h2o_disp1.inp -130.41378131485681 OK ( 1.41 sec) h2o_disp2.inp -130.75835613183955 OK ( 1.62 sec) h2o_disp3.inp -130.76542984866668 OK ( 6.28 sec) h2o-6.inp -131.25337252595793 OK ( 5.26 sec) h2o-7.inp -131.26536755467669 OK ( 7.11 sec) h2o-atprop1.inp -130.77763634728402 OK ( 7.57 sec) h2o-atprop2.inp -131.68099550861825 OK ( 8.41 sec) h2o-atprop3.inp -131.33465894123015 OK ( 4.86 sec) c_kp1.inp -13.76936383448729 OK ( 6.85 sec) c_kp2.inp -13.76786043591555 OK ( 6.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/DFTB/regtest-scc (72 of 291) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-rtp-3 (88 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886800 OK ( 0.95 sec) H2O-6.inp -17.14603641519600 OK ( 0.43 sec) H2-geo-1.inp -0.58531808516583 OK ( 0.71 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.10 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.96 sec) H2-geo-4.inp -1.09108573600833 OK ( 4.28 sec) H2-geo-5.inp -1.15154865140325 OK ( 11.06 sec) Cu.inp -64.51883502594853 OK ( 0.98 sec) H2O-debug-1.inp -8.12084591824421 OK ( 2.19 sec) H2O-debug-2.inp -16.00183627257293 OK ( 0.90 sec) H2O-debug-3.inp -15.74262975093195 OK ( 0.71 sec) H2O-debug-4.inp -15.74262975093195 OK ( 0.81 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 5.34 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 10.94 sec) H2O-debug-7.inp -34.01122049555046 OK ( 9.05 sec) C2H4-meta.inp -14.34735860769571 OK ( 0.89 sec) test-pdb.inp -115.77996962516339 OK ( 2.23 sec) H2O+SC.inp - OK ( 1.57 sec) spin_restraint.inp -4.63868802467275 OK ( 1.99 sec) H2O-meta_g.inp -17.16168353866058 OK ( 3.58 sec) H2O-meta_hydro.inp -77.65379785769187 OK ( 3.76 sec) H2O-7.inp -17.14737299451046 OK ( 1.33 sec) H2O_wavelet_free.inp -16.59417144640718 OK ( 1.01 sec) H2O_wavelet_free2.inp -16.58217277110943 OK ( 0.86 sec) H2O_wavelet_XZ.inp -16.58705134722981 OK ( 0.89 sec) NO2-EFG-1.inp 0.2895206349781123E+00 OK ( 0.75 sec) H2O-8.inp -16.99998002342145 OK ( 0.93 sec) H2O-9.inp -17.16151288984376 OK ( 6.17 sec) H.inp -0.40345508311901 OK ( 0.79 sec) basis_none_1.inp -17.10569678759886 OK ( 11.36 sec) basis_none_2.inp -17.11076726695876 OK ( 8.55 sec) cell-1.inp -21.0495583581 OK ( 0.64 sec) cell-2.inp -21.0496558677 OK ( 0.72 sec) He3_multi_ddapc.inp -7.33496693621961 OK ( 1.01 sec) N.inp -9.66927782045849 OK ( 0.49 sec) N_notfixedMM.inp -9.66080047890001 OK ( 0.44 sec) h2o-otdiag.inp -17.09951347030663 OK ( 2.19 sec) h2o-diag.inp -16.10105776251690 OK ( 0.31 sec) h2o-diag-sub.inp -17.10796281427774 OK ( 0.63 sec) h2o-otdiag-lsd.inp -12.43939517338389 OK ( 2.58 sec) H2O-extpot.inp -17.140002715569011 OK ( 4.75 sec) H-extpot.inp 0.367583149161543 OK ( 2.00 sec) H2O-analytic_vee.inp -17.165089831918657 OK ( 7.33 sec) H2O-read_cube.inp -17.165069594404663 OK ( 2.28 sec) 2H2O_meta_welltemp.inp -34.16302155139758 OK ( 2.45 sec) ND3_meta_welltemp.inp -11.80921591725154 OK ( 1.30 sec) H2O-gapw.inp -17.13880431623734 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-4 (70 of 291) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-pao-1 (89 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089180 OK ( 1.69 sec) H2O-hfx-2.inp -75.88215405089180 OK ( 1.41 sec) H2O-hfx-3.inp -75.90339016479511 OK ( 1.46 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 4.43 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 5.03 sec) H2O_pw.inp -3.7204188635 OK ( 3.36 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.60 sec) H2O_pw_b.inp -1.9046706475 OK ( 2.95 sec) 4H2O-disk.inp -301.75610704465612 OK ( 5.48 sec) 4H2O-mix-disk-ram.inp -301.75610704465595 OK ( 5.61 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704465612 OK ( 14.71 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 14.69 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 9.65 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 9.81 sec) H2O-hfx-atprop.inp -16.95511512921417 OK ( 1.90 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 8.93 sec) H2O-hfx-ls-rtp.inp -16.83980778496808 OK ( 4.72 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496808 OK ( 5.11 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 8.34 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 11.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hfx (74 of 291) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-1 (90 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228310 OK ( 9.05 sec) C-HF-q4-semi.inp 7.4532330720 OK ( 8.55 sec) C-rsPBE-q4-semi.inp 7.3738759405 OK ( 7.28 sec) C-rsPBE-q4-num.inp 7.3738758836 OK ( 2.53 sec) C-rsPBE-q4-num-herm.inp 7.3738759386 OK ( 2.41 sec) H-B3LYP-q1.inp 2.5428626762 OK ( 9.54 sec) O-B97-q6.inp 30.4819188021 OK ( 8.80 sec) O-PBE0-q6.inp 2038.8603314044 OK ( 6.07 sec) O_KG.inp 0.9385716532E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.06 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.27 sec) C_nlcc_3.inp 21.5272591161 OK ( 6.42 sec) C_nlcc_4.inp 1463.2534486939 OK ( 18.49 sec) upf1.inp -5.352864657647 OK ( 0.41 sec) upf2.inp -5.363886120382 OK ( 0.55 sec) ecp1.inp -5.362932801635 OK ( 0.06 sec) ecp2.inp -5.362932801635 OK ( 0.08 sec) ecp3.inp -14.882766372377 OK ( 0.07 sec) C_basis1.inp -37.747721651890 OK ( 0.26 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.27 sec) C_grb.inp -5.360945665362 OK ( 0.52 sec) C_grb2.inp -5.360945665362 OK ( 0.50 sec) Li_NLCC.inp 0.5527955347 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/ATOM/regtest-pseudo (78 of 291) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ps-implicit-2-1 (91 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083886868 OK ( 8.38 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083419101 OK ( 23.98 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 2.61 sec) H2O-ADMMS.inp -16.85334183947311 OK ( 3.71 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905324 OK ( 24.26 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257254 OK ( 33.15 sec) O2-triplett-ADMMS.inp -31.21968910660195 OK ( 6.15 sec) H2O-ADMMS-OPTX.inp -16.85655784132828 OK ( 3.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-admm-qps (77 of 291) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-as-1 (92 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 1.86 sec) H2O-rks-otcg.inp 0.00810424620741 OK ( 2.38 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 1.77 sec) H2O-uks-otcg.inp 0.00708256744729 OK ( 2.80 sec) H2O-rks-diag-mulliken.inp 0.04016461029714 OK ( 1.79 sec) H2O-rks-otcg-mulliken.inp 0.04016161491364 OK ( 5.17 sec) H2O-uks-diag-mulliken.inp 0.04340509184236 OK ( 2.13 sec) H2O-uks-otcg-mulliken.inp 0.04340807377990 OK ( 7.61 sec) H2O-rks-diag-lowdin.inp 0.07674874415138 OK ( 0.97 sec) H2O-rks-otcg-lowdin.inp 0.07674870925125 OK ( 0.45 sec) H2O-uks-diag-lowdin.inp 0.08364867485442 OK ( 0.99 sec) H2O-uks-otcg-lowdin.inp 0.08365011953191 OK ( 0.99 sec) H2O-rks-u_ramping.inp 0.04016157910264 OK ( 4.56 sec) H2O-uks-u_ramping.inp 0.04016672560161 OK ( 8.68 sec) H2O-rks-u_ramping_reset.inp 0.04016030370425 OK ( 7.19 sec) H2O-uks-u_ramping_reset.inp 0.04016518519587 OK ( 11.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-plus_u (84 of 291) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-12 (93 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 76.41 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 17.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/SE/regtest-force-mixing (80 of 291) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-rpa (94 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 14.79 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 12.67 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739784 OK ( 2.25 sec) Ar_spatial_dep_dielec.inp -33.08869360710990 OK ( 9.21 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 28.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ps-implicit-1-3 (86 of 291) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nmr-uks-1 (95 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.40 sec) C2H4.inp -13.40449179131761 OK ( 1.51 sec) He2_ddapc_constraint.inp -5.12409717641080 OK ( 1.93 sec) He2_ddapc_constraint-2.inp -45.93906662226080 OK ( 1.97 sec) He2_ddapc_constraint-3.inp -6.83736408143276 OK ( 2.11 sec) He2_none.inp -5.14307655580282 OK ( 0.81 sec) He2_none_full_all.inp -5.14633419449015 OK ( 2.21 sec) He2_none_full_single.inp -5.14635296460519 OK ( 2.05 sec) He2_none_full_inverse.inp -5.14635321476479 OK ( 2.10 sec) He2_lumos.inp - OK ( 6.06 sec) H2O-geo-ot-evals.inp -16.79779859561352 OK ( 0.94 sec) H2O-geo-ot-mols.inp -33.56384349082023 OK ( 1.65 sec) H2O-geo-ot-pdos.inp -17.11010057083334 OK ( 3.10 sec) H2O-geo-pdos.inp -17.11090886162133 OK ( 2.53 sec) H2O-geo-pdos_comp.inp -17.11090886166298 OK ( 4.89 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083338 OK ( 5.16 sec) H2O-geo-pdos_comp_list.inp -17.11090886166299 OK ( 4.09 sec) H2O-geo-ot-lumo-all.inp -17.08951226957505 OK ( 3.27 sec) sic_ddapc_rt.inp -13.49756236388319 OK ( 1.02 sec) He2_ddapc_constraint-4.inp -5.11306984458336 OK ( 1.96 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 9.30 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 5.52 sec) sic_energy.inp -16.68885651353141 OK ( 0.48 sec) C2H4-elf.inp -13.40989428421622 OK ( 1.23 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.22 sec) He_a_xz.inp -2.79892418663782 OK ( 0.23 sec) He_a_yz.inp -2.79892418663782 OK ( 0.16 sec) He_a_xy.inp -2.79892418663782 OK ( 0.22 sec) He_a_x.inp -2.79892988624903 OK ( 0.26 sec) He_a_y.inp -2.79892988624903 OK ( 0.24 sec) He_a_z.inp -2.79892988624904 OK ( 0.26 sec) H2O-geo-dos-1.inp -17.11090886164504 OK ( 2.68 sec) H2O-geo-dos-2.inp -17.11090886164503 OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ot (82 of 291) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-libxc (96 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886797 OK ( 21.61 sec) H2O_mixed_periodic_planar.inp -17.23057683721451 OK ( 25.05 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192381 OK ( 16.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ps-implicit-2-2 (87 of 291) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest-3-2 (97 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973031038468 OK ( 9.87 sec) H2O_grad_gpw.inp -16.990049578594803 OK ( 11.87 sec) H2_H2_no_freeHFX.inp -2.307710999246912 OK ( 5.70 sec) O2_dyn.inp -31.519148246527106 OK ( 7.09 sec) O2_dyn_mme.inp 0.50585576 OK ( 10.07 sec) CH_dyn_screen.inp -5.700358024871681 OK ( 9.09 sec) MOM_MP2_geoopt.inp -13.969926263944204 OK ( 8.32 sec) H2O_MD_mme.inp -17.056807598425294 OK ( 15.55 sec) H2_MP2_debug.inp -1.146241031776841 OK ( 15.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-grad (83 of 291) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gw-cubic (98 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718459 OK ( 4.29 sec) wfn_mix_1.inp -16.04727317023194 OK ( 1.94 sec) wfn_mix_2.inp -17.19408422718460 OK ( 7.20 sec) wfn_mix_loc-0.inp -17.18852591875706 OK ( 5.17 sec) wfn_mix_loc-1.inp -16.86459883779143 OK ( 2.85 sec) wfn_mix_loc_mark-0.inp -17.18852591875706 OK ( 5.43 sec) wfn_mix_loc_mark-1.inp -16.75084004876669 OK ( 1.96 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.80 sec) H2O-delta-01.inp -16.81088193411485 OK ( 9.21 sec) H2O-delta-02.inp -17.17819891050899 OK ( 4.55 sec) H2O-delta-03.inp -16.81088185881686 OK ( 8.58 sec) H2O-delta-04.inp -17.17819854564585 OK ( 4.89 sec) H2O_added_mos_emd.inp -17.16616425765392 OK ( 2.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-rtp-3 (88 of 291) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-xc (99 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.53 sec) H+.TI.inp 0.01842623370778 OK ( 0.49 sec) He2H-.inp -0.64219584509881 OK ( 0.33 sec) H+-bloechl.inp 0.01842328533385 OK ( 0.38 sec) He2H-bloechl-md.inp -0.53855807719596 OK ( 0.73 sec) He2H-bloechl.inp -0.33998448719905 OK ( 0.38 sec) H2O-bloechl.inp -17.15579833528767 OK ( 2.15 sec) H2O-bloechl-Spl.inp -17.15578542650513 OK ( 2.14 sec) H2O-bloechl-restraint.inp -17.14839328266866 OK ( 2.76 sec) CN.inp 0.751382 OK ( 0.46 sec) rsgrid-dist-1.inp -1.71460241033636 OK ( 1.65 sec) 2H2O_bsse.inp -0.000221 OK ( 1.30 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.81 sec) 3H2O_bsse.inp -1.271011 OK ( 2.06 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.50 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.29 sec) H2O-langevin-1.inp -17.14549194468290 OK ( 0.91 sec) H2O-langevin-2.inp -17.14566019286765 OK ( 0.69 sec) H2O-ref-1.inp -17.14023455320297 OK ( 0.94 sec) H2O-ref-2.inp -17.14023455845739 OK ( 0.69 sec) H2O-ata.inp -17.14619644944913 OK ( 0.85 sec) CN-lowdin.inp 1.000000 OK ( 0.41 sec) H-ROKS.inp -0.47437344093798 OK ( 0.63 sec) N-ROKS.inp -9.72861898224369 OK ( 0.60 sec) O2-ROKS.inp -31.86289250218325 OK ( 2.32 sec) H+solv1.inp -0.10460403923650 OK ( 2.08 sec) H2O-solv.inp -14.76967241543251 OK ( 1.93 sec) H2O-solv2.inp -14.76967241543250 OK ( 1.64 sec) H2O-xc_none.inp -13.34544293762803 OK ( 1.41 sec) dynamics.inp -15.53408184307749 OK ( 0.41 sec) CH3OH.inp - OK ( 0.59 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 1.60 sec) rsgrid-dist-3.inp -16.47649111001121 OK ( 1.77 sec) dynamics-2.inp -17.19699427513621 OK ( 2.11 sec) ghost_overlap.inp -17.10554013359490 OK ( 1.40 sec) ghost_overlap_vdw.inp -17.10561530430224 OK ( 1.37 sec) NO2-mulliken.inp 1.000000 OK ( 2.02 sec) NO2-lowdin.inp 1.000000 OK ( 1.96 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053505 OK ( 0.62 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 5.78 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577859 OK ( 14.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-3 (85 of 291) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-almo-2 (100 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916433 OK ( 0.97 sec) H2_pao_exp.inp -1.160920889695207 OK ( 11.59 sec) H2_pao_fock.inp -1.160920879048581 OK ( 8.98 sec) H2_pao_rotinv.inp -1.160920882475870 OK ( 2.88 sec) H2_pao_gth.inp -1.160920853946648 OK ( 6.22 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.81 sec) H2_pao_exp_checkgrad.inp - OK ( 1.35 sec) H2_pao_fock_checkgrad.inp - OK ( 2.62 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.78 sec) H2_pao_gth_checkgrad.inp - OK ( 5.62 sec) H2_pao_fock_checkforces.inp - OK ( 3.28 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.28 sec) H2O_hybrid_ML.inp -17.187378917488115 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-pao-1 (89 of 291) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest-2-2 (101 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 0.49 sec) si8_broy_stm.inp -30.92831595126396 OK ( 3.19 sec) si8_broy_wc.inp 1902.3460545867 OK ( 2.12 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 2.67 sec) si8_broy_wc_crazy_ene.inp 154.1072048799 OK ( 2.39 sec) si8_broy_dav_t300.inp -30.97124289412728 OK ( 3.01 sec) si8_broy_dav_t300_r.inp -31.06536104796961 OK ( 4.51 sec) si8_broy_dav_t5000_r.inp -31.15851464170049 OK ( 3.26 sec) si8_broy_dav_t300_lsd.inp -30.97300207097208 OK ( 4.92 sec) si8_broy_std_md.inp -31.06548770703497 OK ( 8.37 sec) si8_broy_dav_md.inp -31.07283550686678 OK ( 7.61 sec) si8_broy_davsparse_md.inp -31.06607603274043 OK ( 6.90 sec) si8_broy_ch.inp -30.95911274385513 OK ( 6.58 sec) mao_1.inp -34.30168601758726 OK ( 9.15 sec) mao_2.inp -34.30168601758736 OK ( 9.44 sec) mao_3.inp -34.30168601758739 OK ( 10.36 sec) mao_4.inp -16.76483187199733 OK ( 10.13 sec) mao_5.inp -17.15424637321075 OK ( 2.58 sec) local_energy.inp -34.30165995965532 OK ( 3.40 sec) local_stress.inp -31.06560242697205 OK ( 10.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-8 (81 of 291) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-kp-1 (102 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 45.47 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 41.79 sec) w512_pint_nose.inp 9.5780711530210318 OK ( 2.56 sec) w512_pint_gle.inp -3.5646497002021591 OK ( 4.27 sec) w512_pint_pile.inp 3.1079980573542043 OK ( 5.23 sec) w512_pint_piglet.inp 218.99114652708695 OK ( 30.58 sec) w512_pint_qtb_fp0.inp 3.1097152626527791 OK ( 5.41 sec) w512_pint_qtb_fp1.inp 3.1102704018036542 OK ( 6.12 sec) w512_pint_qtb_fp1-1.restart 3.1548759203865231 OK ( 6.08 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.54 sec) he32_density.inp -2.1415575929544192E-005 OK ( 5.42 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 22.95 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 9.59 sec) water-in-helium-worm.inp -4.2435303435776916E-004 OK ( 28.13 sec) water-in-helium-striding.inp 9.2149634888322923E-002 OK ( 25.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Pimd/regtest-2 (58 of 291) done in 264.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-kp-2 (103 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.06 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.85 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.78 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.63 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.89 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.12 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.22 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 1.98 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.15 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.28 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.36 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.82 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.11 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.71 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.78 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.70 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.93 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.83 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.21 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.05 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.24 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.02 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.21 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.03 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.10 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.73 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.95 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.91 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.29 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.09 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.31 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.04 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.23 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.38 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.47 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.78 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.10 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.27 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.14 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.46 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 9.47 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.30 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.31 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.34 sec) UO2-4x4x4-core-shell-debug.inp 0.000013966975 OK ( 1.84 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.06 sec) UO2-4x4x4-autofit.inp -948.240950200352927 OK ( 1.27 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.10 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.35 sec) UO2-2x2x2-coord-0.inp -77.461096471996484 OK ( 0.17 sec) UO2-2x2x2-coord-1.inp -77.461096471996413 OK ( 0.16 sec) UO2-2x2x2-coord-2.inp -77.461096471996470 OK ( 0.13 sec) UO2-2x2x2-coord-3.inp -77.461096471996441 OK ( 0.16 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-7-1 (79 of 291) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gapw-1 (104 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205328872 OK ( 0.26 sec) H2O-qmmm-gauss-1.inp -16.70851092184133 OK ( 4.77 sec) H2O-qmmm-gauss-2.inp -16.86188849951850 OK ( 0.69 sec) H2O-qmmm-gauss-3.inp -16.83342020737121 OK ( 0.92 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.60 sec) H2O-qmmm-gauss-5.inp -16.86188849951851 OK ( 0.69 sec) H2O-qmmm-gauss-6.inp -16.78375982393304 OK ( 0.64 sec) H2O-qmmm-gauss-7.inp -16.89896479548539 OK ( 0.62 sec) H2O-qmmm-gauss-8.inp -16.87501328403042 OK ( 0.59 sec) H2O-qmmm-gauss-9.inp -16.69361998788293 OK ( 0.52 sec) H2O-qmmm-gauss-10.inp -16.76034008277385 OK ( 0.45 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.88 sec) H2O-qmmm-gauss-12.inp -16.85836829399367 OK ( 0.70 sec) H2O-qmmm-gauss-13.inp -16.67363982385491 OK ( 1.28 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.20 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 2.70 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.72 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.27 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.37 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.27 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.19 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134872 OK ( 11.61 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620361092 OK ( 16.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-1 (90 of 291) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hfx-wfn-fitting (105 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672848 OK ( 32.21 sec) H2plus2_implicit_md.inp -0.480570779548885 OK ( 19.53 sec) Hplus_dbl_cstr_md.inp -0.240556884153806 OK ( 10.48 sec) H2O_dbl_cstr_otcg.inp -17.21985837788628 OK ( 12.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ps-implicit-2-1 (91 of 291) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-lvlshift (106 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.18 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.26 sec) h2o_pint_qs_nve.inp -17.137404051037045 OK ( 8.12 sec) h2o_pint_qs_nose.inp -17.129537082566614 OK ( 7.94 sec) h2o_pint_qs_nose_restart.inp -17.129536882619867 OK ( 8.46 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.12 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.14 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.17 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.16 sec) he32_only.inp -2.1415575929544192E-005 OK ( 50.84 sec) he32_only_restart.inp -1.4377236656991897E-005 OK ( 49.68 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 41.73 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 48.92 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 43.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Pimd/regtest-1 (57 of 291) done in 299.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gapw (107 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 0.99 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 0.93 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.11 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.12 sec) water_massive.inp -0.643671130284E+01 OK ( 1.25 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 0.96 sec) acn-3.inp - OK ( 0.99 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.14 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.11 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.14 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.13 sec) ethene_colv3.inp 0.444220660599E-02 OK ( 0.63 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.35 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.67 sec) test_pair.inp -0.138093943980071 OK ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.02 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 0.76 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.19 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.09 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.18 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.13 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.11 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.36 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.32 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 0.94 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.10 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.21 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.16 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.29 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.70 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.56 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 0.97 sec) interface.inp -0.582242994901E+00 OK ( 0.09 sec) interface-2.inp - OK ( 0.06 sec) mfi_geo.inp 0.1229559807 OK ( 0.67 sec) mfi_geo2.inp 0.0119785072 OK ( 1.35 sec) mfi_geo3.inp 0.0000039863 OK ( 1.44 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.89 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.92 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.91 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.71 sec) argon_opt_cell.inp -0.1961398356 OK ( 6.02 sec) argon_opt_cell_ks.inp -0.1951726422 OK ( 5.17 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.04 sec) Si_tersoff.inp -4.9278652447 OK ( 1.50 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.56 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.54 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.10 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.10 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-12 (93 of 291) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/SE/regtest (108 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743424 OK ( 1.95 sec) H2O-3.inp -23.374149178307945 OK ( 7.82 sec) N3-rp_colvar.inp -270.215634431172589 OK ( 7.62 sec) Periclase.inp -44.998481897024021 OK ( 2.68 sec) Periclase_2.inp -42.823082229037482 OK ( 6.52 sec) H2O-MNDO-KDSOd.inp -351.37908064005399 OK ( 2.68 sec) LM-KSDO.inp -5270.28169316245658 OK ( 4.58 sec) LM-KSDO-D.inp -5270.37710158076879 OK ( 6.98 sec) SiO2.inp -2190.75485139446846 OK ( 9.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest-3-2 (97 of 291) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hfx-periodic (109 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376186 OK ( 6.29 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243888 OK ( 7.29 sec) RI_RPA_CH3.inp -7.415612316029161 OK ( 7.39 sec) RI_RPA_H2O_SYRK.inp -17.145691135520433 OK ( 5.23 sec) RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 2.59 sec) RI_RPA_H2O_minimax.inp -17.145691263471392 OK ( 7.09 sec) RI_RPA_H2O_PBE0.inp -17.122863632433702 OK ( 7.33 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055710 OK ( 9.79 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745448 OK ( 3.04 sec) RI_RPA_H2O_svd.inp -17.145691221376183 OK ( 6.52 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145530117968143 OK ( 5.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-rpa (94 of 291) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt-stda (110 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681049E+03 OK ( 5.22 sec) O2-UKS-NMR-2.inp 0.681487E+03 OK ( 5.50 sec) O2-UKS-NMR-3.inp 0.681335E+03 OK ( 5.56 sec) O2-UKS-NMR-4.inp 0.714190E+03 OK ( 2.21 sec) O2-UKS-NMR-5.inp 0.681487E+03 OK ( 6.46 sec) O2-UKS-NMR-6.inp 0.681551E+03 OK ( 6.12 sec) O2-UKS-NMR-7.inp 0.681529E+03 OK ( 6.54 sec) O2-UKS-NMR-8.inp 0.681439E+03 OK ( 6.69 sec) O2-UKS-NMR-9.inp 0.681337E+03 OK ( 5.68 sec) O2-UKS-NMR-10.inp 0.681278E+03 OK ( 5.95 sec) O2-UKS-NMR-11.inp 0.681551E+03 OK ( 6.22 sec) O2-UKS-NMR-12.inp 0.683008E+03 OK ( 6.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nmr-uks-1 (95 of 291) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-opt (111 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246127 OK ( 2.48 sec) ZrF2-PM6.inp -986.05934590951176 OK ( 0.66 sec) Hg_cat.inp -17.60873200000000 OK ( 0.08 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.02 sec) Fe2.inp -841.18110698087833 OK ( 0.13 sec) FeC.inp -545.05816363206441 OK ( 0.14 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.16 sec) FeH_7cat.inp -144.32569270051391 OK ( 0.14 sec) FeH_8cat.inp -46.77363824958211 OK ( 0.15 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.02 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348764 OK ( 2.47 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488246127 OK ( 2.29 sec) CH3Cl2.inp -675.24590158166939 OK ( 1.18 sec) c2h5cl.inp -567.95662868872785 OK ( 11.59 sec) sio2.inp -655.26147156432000 OK ( 3.48 sec) stp1.inp -1789.84713338782717 OK ( 0.16 sec) stp2.inp -1866.80999960499707 OK ( 0.22 sec) stp3.inp -1830.57737362865487 OK ( 0.23 sec) stp4.inp -1855.59205973407438 OK ( 0.20 sec) stp6.inp -1789.84713338782717 OK ( 0.16 sec) scan_zn_1w_cp2k.inp -282.31129947389462 OK ( 2.20 sec) zn_1w_debug.inp -329.29454943606009 OK ( 10.16 sec) H2O-32.inp -10178.11028409510982 OK ( 4.24 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.28 sec) 2h2o_disp1.inp -649.05174548613729 OK ( 0.16 sec) 2h2o_disp2.inp -649.05174548613729 OK ( 0.22 sec) 2h2o_disp3.inp -649.14047694571275 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest-2-2 (101 of 291) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nmr-6 (112 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.03 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 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 ( 0.01 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.02 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195058 OK ( 9.34 sec) 3H2_PBE.inp -0.79527067237622 OK ( 18.12 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 10.93 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 17.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-xc (99 of 291) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-1 (113 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581142 OK ( 3.56 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470402 OK ( 3.53 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455456 OK ( 3.17 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474714 OK ( 7.26 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581143 OK ( 3.08 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446074740 OK ( 8.79 sec) H2O-hybrid-cam-lda0.inp -76.47215215214948 OK ( 3.19 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455846 OK ( 6.51 sec) H2O-tpssx_libxc.inp -33.88300963208588 OK ( 2.23 sec) diamond_br89_libxc_uks.inp -11.06630465114327 OK ( 13.78 sec) diamond_br89_libxc.inp -11.06581270880656 OK ( 8.82 sec) H2O-tpss_lsd.inp -34.34060245665995 OK ( 6.63 sec) H2O-old_interface.inp -76.34479499905675 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-libxc (96 of 291) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gapw-4 (114 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 4.72 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 4.57 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 4.85 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 5.40 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 7.60 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005364756 OK ( 6.12 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644226346 OK ( 5.20 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 11.74 sec) G0W0_OH_PBE.inp 11.80 OK ( 7.98 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.86 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 8.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gw-cubic (98 of 291) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/MC/regtest (115 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gapw-1 CO.inp -110.24233125201471 OK ( 0.23 sec) CO_xastphh.inp -100.25171072116632 OK ( 0.53 sec) CO_xastphh_r.inp -90.51322995242317 OK ( 1.29 sec) CO_xastpfh.inp -79.09997117400188 OK ( 1.34 sec) CH3SH_xastpfh_overlap.inp -430.51912534155156 OK ( 12.99 sec) CH3SH_xastpfh_list.inp -430.51907934798288 OK ( 4.02 sec) c8_pmix_gapw_all.inp -302.63376739633418 OK ( 6.39 sec) c8_pmix_gapw_all_xashh.inp -297.77088288755732 OK ( 5.02 sec) c8_broy_gapw_all.inp -303.76231051465800 OK ( 1.45 sec) c8_broy_gapw_all_xashh.inp -296.95066303779299 OK ( 12.41 sec) CO_xastpfh_gsot.inp -79.09997113686498 OK ( 2.22 sec) CO_xastpflex.inp -104.77564814878657 OK ( 5.88 sec) CO_xastpflex_c0.3l0.7.inp -96.35021549405188 OK ( 0.97 sec) CO_xastpflex_c0.3.inp -96.24333752598426 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gapw-1 (104 of 291) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-mp2 (116 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649567525 OK ( 3.51 sec) almo-no-deloc.inp -137.557304847844080 OK ( 3.01 sec) s-almo-no-deloc.inp -376.101217035250841 OK ( 5.30 sec) s-almo-no-deloc-odd-ne.inp -115.255611340437483 OK ( 5.64 sec) FH-chain.inp -98.108319996509096 OK ( 3.83 sec) ion-pair.inp -115.006279639493300 OK ( 34.09 sec) LiF.inp -127.539319485668784 OK ( 10.95 sec) zero-electron-frag.inp -98.728605260076478 OK ( 5.77 sec) matrix-iterate.inp -127.379124535159860 OK ( 14.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-almo-2 (100 of 291) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dft-vdw-corr-3 (117 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223698 OK ( 7.12 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 7.08 sec) c2h2-gpw-off.inp -12.47387109223698 OK ( 7.30 sec) c2h2-gpw-off.inp 0.261219 OK ( 7.38 sec) c2h2-gpw-reduce.inp -12.47387109223698 OK ( 7.08 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 8.15 sec) c2h2-gpw-restore.inp -12.47387109223698 OK ( 6.16 sec) c2h2-gpw-restore.inp 0.261219 OK ( 7.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-lvlshift (106 of 291) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-admm-4 (118 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947359 OK ( 3.10 sec) h2_gapw_2-2.inp 4.08762365 OK ( 3.40 sec) h2_gapw_2-3.inp -1.12703481947359 OK ( 3.88 sec) h2_gapw_2-3.inp 6.34129968 OK ( 3.90 sec) h2_gapw_2-4.inp -1.12703481947359 OK ( 4.21 sec) h2_gapw_2-4.inp 10.57997133 OK ( 4.58 sec) h2_gapw_pp_2-2.inp -1.12609343153656 OK ( 3.61 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 3.92 sec) h2_gapw_pp_2-3.inp -1.12609343153656 OK ( 4.07 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 3.63 sec) h2_gapw_pp_2-4.inp -1.12609343153656 OK ( 3.86 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 4.27 sec) h2_gpw_pp_2-2.inp -1.12622646044782 OK ( 3.02 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 2.78 sec) h2_gpw_pp_2-3.inp -1.12622646044782 OK ( 3.63 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 3.47 sec) h2_gpw_pp_2-4.inp -1.12622646044782 OK ( 4.01 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 3.91 sec) h2o_gapw_2-2.inp -76.01197041050631 OK ( 4.26 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 4.45 sec) ch2_gapw_2-3.inp -38.91914381184127 OK ( 8.03 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 7.65 sec) ch2_gapw_pp_2-3.inp -6.51646227467061 OK ( 8.29 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 7.77 sec) ch2_gpw_pp_2-3.inp -6.51682932586246 OK ( 6.66 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 6.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-as-1 (92 of 291) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-1-4 (119 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414043 OK ( 0.66 sec) H2O-gapw-all.inp -75.88129901177533 OK ( 0.67 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.26 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.31 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.25 sec) H2O-gapwxc-gth.inp -17.16421780562357 OK ( 1.49 sec) H2S-gapw.inp -11.26886317831780 OK ( 0.51 sec) HF_gapw_all_LB.inp -98.78814781391894 OK ( 0.60 sec) OF_gapw_all_lsd_LB.inp -174.10093735008525 OK ( 1.82 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.43 sec) He2-all.inp -5.00398521082517 OK ( 0.60 sec) He2-all-md.inp -5.02915069972234 OK ( 2.74 sec) H2O-gapw-gth-pvh.inp -17.16034506414045 OK ( 0.74 sec) H2O-gapw-all_noortho.inp -75.88145710711734 OK ( 1.03 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.47 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.49 sec) Be_GAPW.inp -14.78558413889578 OK ( 0.38 sec) Na_atom.inp -154.80563563672749 OK ( 2.85 sec) h2o_dist.inp -17.10541211310300 OK ( 1.85 sec) H2S-gapw-gop.inp -11.25667348799490 OK ( 1.54 sec) H2S-gapw-ot.inp -11.03318649928671 OK ( 0.58 sec) H2S-gapw-gop-ot.inp -11.25777225805332 OK ( 1.64 sec) xrd.inp - OK ( 0.94 sec) HF_gapw_TPSS.inp -100.48684877597066 OK ( 27.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gapw (107 of 291) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hfx-ri (120 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877443 OK ( 8.20 sec) RI_MP2_H2O_MME.inp -17.054236987683780 OK ( 3.36 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834596 OK ( 7.06 sec) RI_MP2_CH3.inp -7.284101370683140 OK ( 4.52 sec) RI_MP2_CH3_auto.inp -7.283986189880404 OK ( 3.93 sec) RI_MP2_H2O_svd.inp -17.049485626823429 OK ( 3.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-mp2 (116 of 291) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-almo-md (121 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501108 OK ( 2.35 sec) H2O-trunc-auto.inp -75.99943504501108 OK ( 2.16 sec) H2O-coul-0.inp -76.02314790926960 OK ( 1.62 sec) H2O-trunc-auto-md.inp -0.752385976540E+02 OK ( 4.81 sec) CH3-trunc-auto.inp -39.13005530688503 OK ( 3.29 sec) CH3-trunc-1.inp -39.36116309400714 OK ( 4.07 sec) CH3-trunc-auto-md.inp -0.387264301879E+02 OK ( 7.32 sec) CH3-coul-0.inp -39.39910229689126 OK ( 3.39 sec) h2o-respa.inp -76.02310918726130 OK ( 16.38 sec) h2o-respa_restart.inp -76.02267217094230 OK ( 11.18 sec) H2O-id-auto.inp -88.00800458675094 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hfx-periodic (109 of 291) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest-2-1 (122 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 4.51 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 10.69 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 2.80 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.21 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.23 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.05 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 4.21 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 1.86 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 3.35 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 3.05 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.75 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 2.79 sec) water_xTB.inp 0.185374E+00 OK ( 7.82 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 7.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt-stda (110 of 291) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-lrigpw-2 (123 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071323 OK ( 10.76 sec) CH3-PBE0.inp -7.36936246287973 OK ( 6.47 sec) CH3-PBE0_TC.inp -7.35880126707149 OK ( 19.73 sec) CH4-HSE06.inp -8.07752172778752 OK ( 7.13 sec) CH4-HSE06_2.inp -8.07752172778752 OK ( 7.34 sec) CH4-HSE06_TC_2.inp -8.07752172778752 OK ( 12.15 sec) CH4-rsLDA.inp -8.48091146595495 OK ( 9.36 sec) CH4-PBE0.inp -8.07859057522722 OK ( 5.24 sec) CH4-PBE0_TC.inp -8.06493647354271 OK ( 11.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hfx-wfn-fitting (105 of 291) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-pao-4 (124 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.43 sec) mol.inp -0.713831957463E+02 OK ( 19.07 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.20 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.20 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.04 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.07 sec) water_3_fdbg_inv.inp -352.12828908277055 OK ( 1.21 sec) water_3_full.inp -12.8190719912 OK ( 0.71 sec) water_3_full_num.inp -12.8190719693 OK ( 0.76 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.35 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.36 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.62 sec) zwitt.inp -0.336338875788E+02 OK ( 3.49 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 6.65 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 6.64 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 6.29 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 7.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/SE/regtest (108 of 291) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest-3-4 (125 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-kp-1 c_1.inp -45.10384660417729 OK ( 8.21 sec) c_2.inp -45.68042106170540 OK ( 14.55 sec) c_3.inp -45.66762356227681 OK ( 10.02 sec) c_4.inp -45.66762356227686 OK ( 9.50 sec) c_5.inp -46.02680478900025 OK ( 6.45 sec) c_6.inp -45.65758013574262 OK ( 5.86 sec) c_gapw.inp -302.06260708591594 OK ( 12.05 sec) c_gapwxc.inp -45.66746891470719 OK ( 11.18 sec) cn_1.inp -49.27303752714170 OK ( 13.68 sec) c_dos.inp -45.65703654036604 OK ( 11.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-kp-1 (102 of 291) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-pol (126 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.39 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.07 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 1.89 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.54 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.59 sec) no-gapw-1.inp 0.163449E+04 OK ( 4.25 sec) no-gapw-2.inp 0.131706E+05 OK ( 1.82 sec) no-gapw-3.inp 0.131911E+05 OK ( 2.05 sec) no-gapw-4.inp 0.320771E+03 OK ( 4.07 sec) no-gapw-5.inp 0.163501E+05 OK ( 1.47 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 1.74 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.65 sec) no-gapw-1-distributed.inp 0.163462E+04 OK ( 4.88 sec) no-gapw-1-replicated.inp 0.158656E+04 OK ( 4.80 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.09 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.95 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.30 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 0.97 sec) no-gapw-gpw-1.inp 0.161859E+04 OK ( 1.27 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.38 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 1.96 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nmr-6 (112 of 291) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nmr-4 (127 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gapw-4 CO.inp -111.98853660284679 OK ( 0.57 sec) CO_xastpxfh.inp -92.34078808086262 OK ( 1.55 sec) CO_xastpxfh_locall.inp -92.76703520816096 OK ( 2.14 sec) CO_xastpxfh_150Ry.inp -92.84739365620364 OK ( 2.69 sec) CO_xastpxfh_pdos.inp -92.34078808086268 OK ( 2.35 sec) H2O_gpw.inp -17.10774257570841 OK ( 2.90 sec) Ne-BP.inp -128.04346037104028 OK ( 1.65 sec) H2O_gpw_full_gapw.inp -17.10774257570795 OK ( 2.85 sec) H2O_Onopaw.inp -17.10774257570863 OK ( 2.99 sec) H2O_allnopaw.inp -16.14000416641473 OK ( 8.73 sec) H2O_Hnopaw_pp.inp -14.67461500143800 OK ( 0.26 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.32 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.30 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.25 sec) H2O_Onopaw_gop.inp -17.10699808931146 OK ( 2.01 sec) Fe.inp -1169.32261586004461 OK ( 0.67 sec) H2O_constant_extpot_GAPW.inp -17.15693243216041 OK ( 4.43 sec) H2O_uniform_efield_GAPW.inp -17.15696477358604 OK ( 6.99 sec) O2_xas_beta_spin.inp -20.79715367779689 OK ( 3.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gapw-4 (114 of 291) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gw (128 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.18 sec) MC_QS_restart.inp -51.34909000 OK ( 2.63 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.45 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.15 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.61 sec) canonical.inp 0.55333815 OK ( 0.16 sec) canonical_bias.inp 0.38566238 OK ( 0.50 sec) virial.inp -.723498E+03 OK ( 0.61 sec) hmc.inp -2.49775342 OK ( 16.77 sec) MC_QS_cluster.inp -123.50714373283519 OK ( 31.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/MC/regtest (115 of 291) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ps-implicit-1-1 (129 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543667 OK ( 0.41 sec) geo_opt_cg_2pnt.inp -35.282422123859561 OK ( 0.42 sec) geo_opt_cg_fit.inp -35.282422125840014 OK ( 1.03 sec) geo_opt_cg_gold.inp -35.282422125930808 OK ( 0.82 sec) geo_opt_lbfgs.inp -35.282422125160899 OK ( 0.28 sec) cell_opt_direct_bfgs.inp -35.644084205321590 OK ( 0.75 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340874 OK ( 0.88 sec) cell_opt_direct_cg_gold.inp -35.644084195146647 OK ( 2.49 sec) cell_opt_direct_lbfgs.inp -35.644084204244862 OK ( 0.45 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653813 OK ( 2.46 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151574674 OK ( 1.65 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938398 OK ( 3.66 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204079320 OK ( 2.21 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084195702185 OK ( 1.38 sec) cs_geo_opt_bfgs.inp -34.165775691655000 OK ( 0.46 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242078 OK ( 0.51 sec) cs_geo_opt_cg_fit.inp -34.165775838192282 OK ( 1.37 sec) cs_geo_opt_cg_gold.inp -34.165775835825613 OK ( 1.17 sec) cs_geo_opt_lbfgs.inp -34.165775670048255 OK ( 0.22 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233448 OK ( 0.61 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049013 OK ( 0.70 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578790 OK ( 2.40 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212171 OK ( 0.34 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767926 OK ( 1.22 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395846123557 OK ( 0.96 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859432179 OK ( 1.99 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395861485243 OK ( 1.61 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395808632324 OK ( 1.08 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266497 OK ( 0.41 sec) cell_sym_cubic.inp -129.122479138172849 OK ( 1.67 sec) cell_sym_hexagonal.inp -129.052065332930056 OK ( 2.65 sec) cell_sym_monoclinic.inp -129.286370335926136 OK ( 2.44 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702775349 OK ( 2.76 sec) cell_sym_none.inp -129.286370346115859 OK ( 2.52 sec) cell_sym_orthorhombic.inp -129.286369452712847 OK ( 2.43 sec) cell_sym_rhombohedral.inp -129.034371050820766 OK ( 1.60 sec) cell_sym_tetragonal_ab.inp -129.236924489098129 OK ( 2.34 sec) cell_sym_tetragonal_ac.inp -129.221950278992949 OK ( 1.86 sec) cell_sym_tetragonal_bc.inp -129.123186086825655 OK ( 1.49 sec) cell_sym_tetragonal.inp -129.236924479478830 OK ( 2.06 sec) cell_sym_triclinic.inp -129.286370311535848 OK ( 2.68 sec) cell_opt_constraint_none.inp -1210.562919201777049 OK ( 1.57 sec) cell_opt_constraint_xy.inp -1210.460826328763005 OK ( 1.72 sec) cell_opt_constraint_z.inp -1210.524637046910129 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-opt (111 of 291) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nmr-1 (130 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.05 sec) c2h4.inp -311.78373390456738 OK ( 0.06 sec) ch2o.inp -475.58698781898647 OK ( 0.07 sec) ch4.inp -180.05471494670985 OK ( 0.05 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272000 OK ( 0.20 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.32 sec) h2op.inp -325.35457974557704 OK ( 0.07 sec) hcn.inp -346.49686119222844 OK ( 0.04 sec) hf.inp -499.98506659307861 OK ( 0.22 sec) nh4.inp -256.98965446201578 OK ( 0.11 sec) st.inp -2068.33296097919583 OK ( 0.60 sec) ch4-ot.inp -180.05385433112980 OK ( 0.27 sec) h2o_lsd-ot.inp -348.56201309940360 OK ( 4.88 sec) O-ROKS.inp -316.09951999999998 OK ( 0.02 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.30 sec) NO2-ROKS.inp -746.41195758854064 OK ( 0.28 sec) hf_z.inp -499.28113628477752 OK ( 0.21 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.71 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.05 sec) b2h6_pm6.inp -191.26932146375466 OK ( 0.18 sec) ch2o_pm6.inp -440.23051289700749 OK ( 0.16 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.19 sec) md.inp -233.396761017508425 OK ( 3.08 sec) O2-ROKS-PM6.inp -580.14588779285612 OK ( 0.37 sec) hcl.inp -279.22122951626682 OK ( 3.50 sec) hcl_ot.inp -279.22471953343052 OK ( 10.46 sec) hcl_z.inp -279.21403016786422 OK ( 3.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest-2-1 (122 of 291) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ot-1 (131 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 4.01 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825149 OK ( 2.94 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541391 OK ( 2.91 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825148 OK ( 3.80 sec) MD-1.inp -8.09070010110905 OK ( 13.85 sec) MD-2_OT.inp -8.08815690728567 OK ( 15.34 sec) MD-2_no_OT.inp -8.08817594713419 OK ( 14.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-admm-4 (118 of 291) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-15 (132 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005871 OK ( 5.54 sec) H2_dist_0.9_pao.inp -1.153696829899639 OK ( 5.97 sec) H2_dist_1.2_pao.inp -1.105593015895884 OK ( 4.92 sec) H2_dist_0.9_GP.inp -1.153605590905557 OK ( 0.47 sec) H2_dist_0.9_NN.inp -1.153602373736678 OK ( 3.11 sec) H2_dist_0.9_LAZY.inp -1.153510619362709 OK ( 0.44 sec) H2_GP_pot_checkforces.inp - OK ( 3.83 sec) H2_GP_overlap_checkforces.inp - OK ( 3.44 sec) H2_GP_r12_checkforces.inp - OK ( 3.31 sec) H2_LAZY_checkforces.inp - OK ( 4.01 sec) H2_NN_r12_checkforces.inp - OK ( 6.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-pao-4 (124 of 291) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest (133 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668849431 OK ( 5.84 sec) Al2O3.inp -202.455703790512871 OK ( 4.43 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.13 sec) Co_complex.inp -134.129933980042551 OK ( 1.56 sec) N3_rp_md.inp -270.165560049587498 OK ( 9.54 sec) N3_dp_md.inp -270.165693708852132 OK ( 9.58 sec) N3_rp_dp_md.inp -270.165612978410593 OK ( 9.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest-3-4 (125 of 291) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dft-vdw-corr-2 (134 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.88 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.30 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 2.04 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.51 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.76 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345762 OK ( 3.17 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.48 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 5.31 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621700 OK ( 3.75 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.70 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.40 sec) multipole_ch_dip.dbg_st.inp 0.000000013961 OK ( 1.62 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036251 OK ( 1.29 sec) multipole_ch_qu.dbg_st.inp 0.000000051375 OK ( 1.04 sec) multipole_charge.dbg_st.inp 0.000000001738 OK ( 0.28 sec) multipole_dip_qu.dbg_st.inp 0.000000032576 OK ( 1.09 sec) multipole_dipole.dbg_st.inp 0.000000010659 OK ( 2.13 sec) multipole_quadrupole.dbg_st.inp 0.000000057907 OK ( 2.38 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.20 sec) water_charge_array.inp -0.396436748361E-03 OK ( 0.90 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.97 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.81 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.44 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.45 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.03 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.62 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.52 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-1-4 (119 of 291) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-epr-1 (135 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395059 OK ( 0.53 sec) NO2_lsd.inp -41.80953286582597 OK ( 1.64 sec) Ar-2.inp -21.04944231395060 OK ( 0.59 sec) Ar-3.inp -21.04610871679241 OK ( 0.33 sec) H2O_tddfpt.inp - OK ( 7.71 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 20.52 sec) Ar-4.inp -21.02354170107190 OK ( 0.95 sec) Ar-5.inp -20.99356122928005 OK ( 0.55 sec) pyridine.inp -57.88808976772813 OK ( 1.59 sec) Ar-12.inp -20.98454527375586 OK ( 0.18 sec) Ar-6.inp -63.10192148105190 OK ( 0.29 sec) Ar-7.inp -63.10192148105187 OK ( 0.36 sec) Ar-8.inp -63.10192148105187 OK ( 0.41 sec) Ar-9.inp -63.29915444324032 OK ( 0.63 sec) Ar-10.inp -63.29916456439325 OK ( 0.63 sec) Ar-11.inp -63.29916456439327 OK ( 0.57 sec) Ar-13.inp -21.19887770475346 OK ( 1.31 sec) K2.inp -0.37652979317666 OK ( 0.71 sec) H2.inp -1.06345574964568 OK ( 0.21 sec) H2O-geoopt.inp -17.15265559026891 OK ( 1.26 sec) H2O-fixed.inp -17.15247383327703 OK ( 1.14 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.42 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.35 sec) H2-inpp.inp - OK ( 0.27 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.36 sec) core_pp_1.inp -17.06757316686475 OK ( 0.28 sec) core_pp_2.inp -16.52445511182577 OK ( 0.36 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.09 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.42 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.26 sec) H2O-none.inp -17.64549062000257 OK ( 0.24 sec) H2O-noheader.inp -17.64549062000257 OK ( 0.27 sec) h4.t1.inp -2.09271001057907 OK ( 0.34 sec) h4.t2.inp -1.16908577343929 OK ( 0.45 sec) h4.t3.inp -2.02728809228922 OK ( 0.32 sec) h4.t4.inp 2.20545334174392 OK ( 0.37 sec) h4.t5.inp -2.09271001057907 OK ( 0.25 sec) h2.t1.inp -1.13667556232085 OK ( 3.42 sec) h2.t2.inp -1.13667556232085 OK ( 3.22 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 16.27 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.62 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.64 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.69 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.69 sec) Ne_debug.inp -34.33457110264324 OK ( 2.04 sec) ghost_md.inp 0.00000000000000 OK ( 1.78 sec) hf.inp -19.51410572395299 OK ( 0.28 sec) He_PBE.inp -1.14398524502663 OK ( 0.79 sec) h2q.inp -0.76162210587785 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-1 (113 of 291) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-lrigpw (136 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359914 OK ( 10.51 sec) almo-md-full-x-then-scf.inp -136.986095054991694 OK ( 17.45 sec) almo-md-no-aspc.inp -136.473484272129639 OK ( 6.21 sec) xalmo-scf-md.inp -136.705599283542256 OK ( 12.14 sec) almo-md.inp -136.622582484212330 OK ( 7.51 sec) almo-md-wannier.inp -136.473478973446618 OK ( 4.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-almo-md (121 of 291) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-5 (137 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903290 OK ( 4.56 sec) argon06.inp -85.18920856558481 OK ( 2.48 sec) argon07.inp -85.02497817793923 OK ( 7.07 sec) argon08.inp -85.02306261372539 OK ( 7.25 sec) argon09.inp -85.02787775598857 OK ( 4.04 sec) argon10.inp -85.02786470427102 OK ( 3.90 sec) argon11.inp -84.67837136855218 OK ( 6.55 sec) argon12.inp -84.67843111945315 OK ( 8.62 sec) argon13.inp -84.81673425600015 OK ( 4.58 sec) argon14.inp -84.69943317947241 OK ( 2.89 sec) argon-beef.inp -42.46387625350555 OK ( 9.04 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.31 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.66 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 4.87 sec) dftd3bj_t4.inp -84.2983390350 OK ( 3.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dft-vdw-corr-3 (117 of 291) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-3 (138 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600102326215 OK ( 10.22 sec) 2H2O_dpa_2.inp -34.38595238921879 OK ( 9.03 sec) 2H2O_dpa_3.inp -34.38555808023386 OK ( 10.90 sec) 2H2O_dpa_4.inp -34.32111665943823 OK ( 7.86 sec) 2H2O_dpa_5.inp -34.38555808816888 OK ( 14.41 sec) 2H2O_dpa_6.inp -34.32111665095723 OK ( 11.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-lrigpw-2 (123 of 291) done in 68.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.67 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.22 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.69 sec) o2-gapw-uks-1.inp 0.754530E+03 OK ( 5.87 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.69 sec) c2h2_list-1.inp 0.287924E+03 OK ( 3.47 sec) no_list-1.inp 0.587005E+03 OK ( 4.59 sec) h2o-no2-selected-states-1.inp 0.431547E+03 OK ( 4.67 sec) h2o-no2-selected-states-2.inp 0.323211E+03 OK ( 6.12 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.74 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.71 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.42 sec) o2-gapw-uks-restart-1.inp 0.754628E+03 OK ( 6.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nmr-4 (127 of 291) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-6 (139 of 291) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hybrid-4 (140 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.11 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 15.40 sec) deca_cg.inp -0.710872118265616 OK ( 0.41 sec) deca_sc.inp -0.252779471272460 OK ( 0.82 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.05 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.09 sec) nacl_cg.inp -160.303854183949852 OK ( 1.97 sec) nacl_sc.inp -160.303854183861347 OK ( 2.81 sec) quartz_cg.inp 0.110910625643E+02 OK ( 15.28 sec) quartz_sc.inp 0.110910625668E+02 OK ( 13.68 sec) flibe.inp -0.117512040363E+01 OK ( 0.20 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.03 sec) fli_small3.inp -0.204261021617205 OK ( 0.02 sec) KCl.inp -24.179348645557035 OK ( 2.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-pol (126 of 291) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mom-2 (141 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564402 OK ( 3.34 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855599 OK ( 3.84 sec) evGW_H2O_PBE.inp -17.052437673865363 OK ( 3.79 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859586570 OK ( 6.49 sec) evGW_OH_PBE.inp -16.414920515690380 OK ( 6.00 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185067722 OK ( 3.16 sec) G0W0_H2O_PBE_periodic.inp -17.144843116439112 OK ( 8.12 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 2.07 sec) evGW_OH_PBE_svd.inp -16.414920515635693 OK ( 5.47 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.112474185098062 OK ( 3.11 sec) scGW0_H2O_PBE.inp -17.118441200805606 OK ( 3.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gw (128 of 291) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hfx-block (142 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725429340 OK ( 6.09 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265902 OK ( 7.53 sec) Ar_mixed_cuboidal.inp -21.07447022552328 OK ( 15.13 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 15.29 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467313 OK ( 1.17 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467313 OK ( 1.15 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 3.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ps-implicit-1-1 (129 of 291) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ps-implicit-1-2 (143 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524356849 OK ( 3.42 sec) H2O-hfx-identity.inp -75.70775582814649 OK ( 4.05 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303450060 OK ( 14.80 sec) H2O-hybrid-b3lyp.inp -76.15358900493798 OK ( 1.24 sec) CH-hfx-ri-mo.inp -37.91967383839824 OK ( 0.91 sec) CH-hfx-ri-rho.inp -38.26006228356022 OK ( 7.33 sec) CH3-ADMM.inp -7.36918928538351 OK ( 5.06 sec) CH3-hfx-converged.inp -7.21317273070807 OK ( 17.41 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949202192 OK ( 28.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hfx-ri (120 of 291) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-slab (144 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.34 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.28 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.32 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.37 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.29 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.38 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.33 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.26 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452920E-02 OK ( 6.30 sec) mtd_test0_hill.inp -0.827793953454E-02 OK ( 5.68 sec) mtd_test0_cuthill.inp -0.876148635140E-02 OK ( 6.51 sec) mtd_test0_hillslow.inp -0.975271933345E-02 OK ( 6.37 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 6.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-15 (132 of 291) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-admm-1 (145 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 28.78 sec) Ar_2.inp -1055.79170847232922 OK ( 2.32 sec) Ar_3.inp -1055.30526447110992 OK ( 2.48 sec) Al_1_4.inp -8.27931596571892 OK ( 17.22 sec) H_sym.inp - OK ( 0.93 sec) cc1.inp -45.64761389790402 OK ( 23.90 sec) cc2.inp -46.03625569798452 OK ( 25.97 sec) C_bs.inp -11.26359819446578 OK ( 2.01 sec) C_band1.inp -45.08915810850806 OK ( 8.69 sec) C_band2.inp -45.08915810850804 OK ( 7.88 sec) C_band3.inp -45.08903830921236 OK ( 12.27 sec) ccn1.inp 12.8455 OK ( 8.07 sec) ccn2.inp 12.8456 OK ( 13.27 sec) ccn3.inp 3.7586 OK ( 4.37 sec) ccn4.inp 3.7586 OK ( 6.24 sec) cc2_lri.inp -55.63725190995331 OK ( 17.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-kp-2 (103 of 291) done in 192.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-5 (146 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.77 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.19 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.68 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.72 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.14 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.70 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.54 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.60 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.52 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.75 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.61 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.34 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.82 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.43 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 9.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nmr-1 (130 of 291) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-admm-3 (147 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.128170E-02 OK ( 8.02 sec) NO2-EPR-2.inp -0.142773E-02 OK ( 8.70 sec) NO2-EPR-3.inp -0.166564E-02 OK ( 7.94 sec) NO2-EPR-keys-1.inp -0.130768E-02 OK ( 6.41 sec) H2Om.inp -75.90112324269241 OK ( 5.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-epr-1 (135 of 291) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-kind (148 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.04 sec) c2h4.inp -311.78373390456738 OK ( 0.06 sec) ch2o.inp -475.58698781898761 OK ( 0.07 sec) ch4.inp -180.05471494670985 OK ( 0.06 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272023 OK ( 0.20 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.32 sec) h2op.inp -325.35457974557704 OK ( 0.07 sec) hcn.inp -346.49686119222844 OK ( 0.05 sec) hf.inp -499.98506659307861 OK ( 0.23 sec) nh4.inp -256.98965446201578 OK ( 0.11 sec) st.inp -2068.33296096734284 OK ( 0.61 sec) ch4-ot.inp -180.05385433112980 OK ( 0.25 sec) h2o_lsd-ot.inp -348.56201309940371 OK ( 4.94 sec) O-ROKS.inp -316.09951999999998 OK ( 0.02 sec) O2-ROKS.inp -641.56947944509716 OK ( 0.33 sec) NO2-ROKS.inp -746.41195754911655 OK ( 0.29 sec) c2h4_rm1.inp -306.76506723639005 OK ( 0.05 sec) h2op_2.inp -329.25843417300683 OK ( 0.69 sec) h2po4.inp -2630.34613336785333 OK ( 3.42 sec) geom.inp -5484.98115383717595 OK ( 4.79 sec) b2h6_pm6.inp -191.26932146375387 OK ( 0.21 sec) ch2o_pm6.inp -440.23051289700913 OK ( 0.20 sec) hcn_pm6.inp -314.52868313880833 OK ( 0.21 sec) H2O-MNDOD.inp -351.41062850631874 OK ( 0.28 sec) hcl.inp -277.98253318495546 OK ( 0.06 sec) brcl.inp -421.70439235613480 OK ( 0.07 sec) sih_x.inp -96.26092844300443 OK ( 0.05 sec) sih_y.inp -96.26092844300443 OK ( 0.07 sec) tio.inp -349.24954119989440 OK ( 0.08 sec) tio_noheader.inp -349.24954119989440 OK ( 0.06 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.05 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.06 sec) h2o_gks.inp -312.50238362395936 OK ( 0.05 sec) h2o_gks_p.inp -312.50255232278164 OK ( 1.04 sec) h2o_gks_e.inp -312.28506268670077 OK ( 1.19 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.58 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.55 sec) ice-ewald-r_cut.inp -2502.01852258319332 OK ( 0.37 sec) dimer_atprop.inp -697.08211512091350 OK ( 1.04 sec) h2o_vib.inp 1922.908930 OK ( 4.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest (133 of 291) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gapw-3 (149 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.23 sec) h2o_rtp.inp -5.76549019124211 OK ( 5.09 sec) h2o_emd.inp -5.76683221354589 OK ( 2.89 sec) si8_wan.inp -14.36403406802523 OK ( 1.82 sec) si_kp.inp -14.75266668155250 OK ( 3.50 sec) tmol.inp -41.90853885813241 OK ( 0.56 sec) ch2o.inp -7.84456570305608 OK ( 0.19 sec) ch2o_print.inp -7.84456570305608 OK ( 0.34 sec) ch2o_cube.inp -7.84456570305607 OK ( 0.69 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.47 sec) ch2o_loc.inp -13.55045387785785 OK ( 0.86 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.81 sec) si_print.inp -14.75266668154360 OK ( 2.75 sec) si_band.inp -14.75266668154360 OK ( 2.21 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.26 sec) graphite-stm.inp -7.91352193418843 OK ( 3.09 sec) si_dos.inp -14.75266668154360 OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-3 (138 of 291) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dm-ls-scf-3 (150 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ot-1 H2O.inp -17.13993294347304 OK ( 1.15 sec) H2O-print.inp -17.13993294347304 OK ( 3.13 sec) H2O-OT-1.inp -17.13993288711853 OK ( 1.29 sec) H2O-OT-2.inp -17.13993271169254 OK ( 1.05 sec) H2O-OT-3.inp -17.14010565296124 OK ( 3.49 sec) H2O-OT-4.inp -17.13983663796184 OK ( 0.62 sec) H2O-OT-5.inp -17.14028120016573 OK ( 0.41 sec) H2O-OT-6.inp -17.14023441038941 OK ( 2.03 sec) H2-1.inp -0.81434928939889 OK ( 1.28 sec) H2-2.inp -0.80551808334122 OK ( 0.99 sec) H2-3.inp -0.81893458480540 OK ( 1.36 sec) Ar-14.inp -20.95260103651542 OK ( 0.27 sec) Ar-15.inp -20.94915328744440 OK ( 0.40 sec) Ar-16.inp -20.95260103651541 OK ( 0.25 sec) Ar-17.inp -20.94915310647808 OK ( 0.24 sec) Ar-18.inp -20.95260103651541 OK ( 0.21 sec) Ar-19.inp -20.94915329488926 OK ( 0.34 sec) Ar-20.inp -20.95260103651541 OK ( 0.28 sec) Ar-21.inp -20.94915329581158 OK ( 0.30 sec) H2O-7.inp -16.61131960956055 OK ( 0.34 sec) H2O-8.inp -16.81098263922691 OK ( 1.17 sec) H2O-9.inp -16.81101028393628 OK ( 0.76 sec) H2O-10.inp -16.81101154661030 OK ( 0.87 sec) H2O-OT-ASPC-1.inp -17.13993294752103 OK ( 2.08 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 1.69 sec) H2O-OT-ASPC-3.inp -17.13994199189048 OK ( 2.32 sec) H2O-OT-ASPC-4.inp -17.13994198373828 OK ( 2.06 sec) H2O-OT-ASPC-5.inp -17.13993068768173 OK ( 1.32 sec) H2O-OT-ASPC-6.inp -17.13941008477992 OK ( 1.15 sec) H2O-bs_input.inp -17.13993294347305 OK ( 1.05 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 2.03 sec) H2O-broyden-2.inp -17.16049547987246 OK ( 2.06 sec) H2O-inverse_up.inp -17.14017488222628 OK ( 1.69 sec) H2O-magnetic.inp 0.00000000 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ot-1 (131 of 291) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ps-implicit-2-3 (151 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.72 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.98 sec) dftd3_t6.inp -84.2986351038 OK ( 2.86 sec) dftd3_t7.inp -84.2986244998 OK ( 3.34 sec) dftd3_t8.inp -0.00115782786021 OK ( 5.61 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.09 sec) dftd3_t10.inp -0.00117296325816 OK ( 1.97 sec) dftd3_t11.inp -84.2986400085 OK ( 3.02 sec) dftd3_t12.inp -0.00117296325816 OK ( 1.72 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.58 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.57 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.46 sec) dftd3_t16.inp -2.42360772710E-02 OK ( 2.16 sec) argon-vdW-DF1.inp -85.04054534692067 OK ( 1.23 sec) argon-vdW-DF2.inp -85.20254545254815 OK ( 1.18 sec) argon-vdW-DF-cx.inp -84.54205188165712 OK ( 1.17 sec) argon-vdW-DF1-C09.inp -84.50117957603224 OK ( 1.01 sec) argon-vdW-DF-optB88.inp -84.83650261177321 OK ( 2.11 sec) argon-vdW-DF-optPBE.inp -84.83934531955798 OK ( 2.23 sec) argon-vdW-DF2-b86r.inp -84.62927314675834 OK ( 1.24 sec) argon-vdW-DF-cx0p.inp -42.30332492815187 OK ( 6.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dft-vdw-corr-2 (134 of 291) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-almo-1 (152 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568154569 OK ( 6.68 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939353581143 OK ( 6.51 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211842868138 OK ( 8.77 sec) h2o_pbe0_admm-none_t1.inp -16.96838171290685 OK ( 6.62 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134031959953 OK ( 8.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mom-2 (141 of 291) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-admm-2 (153 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731288898 OK ( 8.08 sec) H2_tz2p_lri_diag.inp -1.05776908393587 OK ( 2.71 sec) H2_tz2p_lri_ot.inp -1.10263848159930 OK ( 2.51 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.81 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.40 sec) O2_debug_ints.inp - OK ( 2.39 sec) H2O_lri_stress.inp -17.14960221355670 OK ( 2.09 sec) H2O_lri_inv_autoselect.inp -17.14529622380677 OK ( 1.02 sec) H2O_lri_shg.inp -10.25090613732516 OK ( 1.14 sec) H2O_lri_molopt.inp -17.16069007845041 OK ( 10.80 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-lrigpw (136 of 291) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-admm-dm (154 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.57 sec) CH4-PBE0_TC.inp -7.94392207394994 OK ( 4.71 sec) CH3-PBE0_TC.inp -7.34351803811803 OK ( 5.13 sec) CH3-PBE0_TC_LRC.inp -7.35848767039025 OK ( 8.96 sec) CH4-PBE0_TC_LRC.inp -7.96099821193446 OK ( 7.08 sec) farming-1.inp - OK ( 10.11 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853591 OK ( 1.63 sec) Ne-periodic-shortrange.inp -772.98184640121087 OK ( 8.49 sec) wB97X-V.inp -1.11098988553847 OK ( 2.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hybrid-4 (140 of 291) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-5-vib (155 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gapw-3 CO.inp -113.27555193628888 OK ( 2.35 sec) CO_xastpxhh.inp -103.60211898339702 OK ( 8.03 sec) CO_xastpval.inp -113.27555193676123 OK ( 0.70 sec) CO_xastpxhh_loclist.inp -89.94440292091708 OK ( 1.33 sec) CO_xes_core1homo0.inp -112.77416154443728 OK ( 3.15 sec) CO_xes_core0.5.inp -103.51266887220307 OK ( 6.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gapw-3 (149 of 291) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ot-2 (156 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.70 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.00 sec) JAC_distr.inp -0.123353543684E+03 OK ( 18.50 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.43 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.14 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.92 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.54 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.10 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.55 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.24 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.10 sec) ethene_colv1_g.inp 0.646562668072E-02 OK ( 0.60 sec) ethene_colv2_g.inp 0.176743868463E-01 OK ( 0.61 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.63 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.14 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.08 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.17 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.17 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.14 sec) cubane_15.inp 0.1143720633 OK ( 0.48 sec) cubane_0.inp 0.1143720633 OK ( 0.49 sec) cf_genpot_debug.inp - OK ( 0.22 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.04 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.14 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.69 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.11 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.40 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.61 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.55 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.65 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-6 (139 of 291) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-7-2 (157 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797544 OK ( 6.91 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 7.30 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 8.88 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 1.54 sec) Ar_neumann.inp -21.07453252008567 OK ( 21.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ps-implicit-1-2 (143 of 291) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sparsity (158 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287974 OK ( 5.14 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287972 OK ( 5.39 sec) CH3-BP-NONE.inp -7.36784986947975 OK ( 5.27 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172732 OK ( 5.71 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702643 OK ( 4.23 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348151 OK ( 6.63 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-admm-1 (145 of 291) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-polar (159 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198516 OK ( 3.77 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522721 OK ( 3.17 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105874 OK ( 4.11 sec) CH4-BP-CAUCHY.inp -8.07859057522720 OK ( 3.28 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105874 OK ( 3.83 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 4.55 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003347042 OK ( 4.28 sec) admm_dbcsr_thread_dist.inp -217.92584451513568 OK ( 10.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-admm-3 (147 of 291) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest-4 (160 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 16.92 sec) JAC_us.inp -0.123302841454E+03 OK ( 16.49 sec) JAC_gen.inp -0.125331681881E+03 OK ( 18.36 sec) arginine.inp 0.109450724370E+00 OK ( 0.28 sec) arginine0.inp 0.115267385339E+00 OK ( 0.23 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.28 sec) water_reord.inp 0.183700943310E-02 OK ( 1.13 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.42 sec) liquid.inp -0.857747949868E+02 OK ( 1.62 sec) wat125.inp -0.201482786158E+01 OK ( 0.59 sec) wat125_Tanneal.inp 125.766658 OK ( 0.36 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.55 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.76 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.11 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.11 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.37 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.53 sec) acn-2.inp - OK ( 0.89 sec) H2OFe-5_75-2.inp - OK ( 0.86 sec) I3.inp 0.130398739829E+02 OK ( 0.22 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-5 (137 of 291) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nonortho (161 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-kind ch2o_1.inp -22.56644338703068 OK ( 0.47 sec) ch2o_2.inp -22.56644338703072 OK ( 0.60 sec) ch2o_3.inp -59.93603129436767 OK ( 0.49 sec) ch2o_4.inp -59.93603129436779 OK ( 0.37 sec) ch2o_5.inp -22.56644338703067 OK ( 0.57 sec) ch2o_6.inp -59.93603129436772 OK ( 0.58 sec) ch2o_7.inp -22.56644338703067 OK ( 0.56 sec) ch2o_8.inp -22.56644338703071 OK ( 0.49 sec) ch2o_9.inp -22.56644338703067 OK ( 0.45 sec) H2_upf.inp -1.13501864557506 OK ( 6.87 sec) H2O_upf.inp -17.11483001061725 OK ( 10.91 sec) CH2O_upf.inp -22.74204062491194 OK ( 13.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-kind (148 of 291) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hybrid-3 (162 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134670 OK ( 24.16 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041627 OK ( 11.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ps-implicit-2-3 (151 of 291) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-almo-trustr (163 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104419150 OK ( 10.71 sec) H2-block-02.inp -5.92585104419150 OK ( 11.07 sec) H2-block-03.inp -5.92585104419150 OK ( 10.14 sec) H2-block-04.inp -5.92585104419150 OK ( 11.19 sec) H2-block-05.inp -6.05772455352532 OK ( 3.50 sec) H2-block-06.inp -5.79943194410817 OK ( 24.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hfx-block (142 of 291) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-6-2 (164 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287973 OK ( 5.87 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371464 OK ( 5.68 sec) CH3-BP-CAUCHY.inp -7.36936246287973 OK ( 5.33 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371464 OK ( 6.68 sec) CH4-BP-MO_DIAG.inp -8.07859057522721 OK ( 3.34 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522720 OK ( 3.52 sec) CH4-BP-NONE.inp -8.07630758920399 OK ( 3.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-admm-2 (153 of 291) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-md-extrap (165 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523577 OK ( 6.43 sec) CH3-BP-NONE_DM.inp -7.36784986947975 OK ( 5.53 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149080 OK ( 5.98 sec) CH4-BP-NONE_DM.inp -8.07630758920419 OK ( 3.47 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364825 OK ( 4.22 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825148 OK ( 3.00 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 4.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-admm-dm (154 of 291) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-2-2 (166 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 13.06 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 13.89 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 13.59 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 13.28 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 13.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-slab (144 of 291) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/LIBTEST (167 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.15 sec) wat_freq_norot.inp 1736.710173 OK ( 0.13 sec) wat_freq_freeze.inp -37.593284 OK ( 0.11 sec) wat_mode_sel.inp - OK ( 0.10 sec) wat_mode_sel_range.inp - OK ( 0.11 sec) wat_md_vib_init.inp 165.643771 OK ( 0.09 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.55 sec) N3dye_geoopt.inp 0.5616272352 OK ( 14.58 sec) N3dye_vib_bfgs.inp 1503.830118 OK ( 3.29 sec) N3dye_vib_bfgs2.inp 1721.151825 OK ( 1.15 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.24 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.14 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.29 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.10 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-5-vib (155 of 291) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-rtp-2 (168 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-almo-1 almo-x.inp -137.653122943851031 OK ( 3.11 sec) almo-guess.inp -137.653042892989504 OK ( 7.35 sec) almo-scf.inp -137.652214083398377 OK ( 8.06 sec) almo-d.inp -85.963944793079293 OK ( 12.48 sec) almo-fullx.inp -137.653899517159886 OK ( 3.57 sec) almo-fullx-then-scf.inp -137.653043387279240 OK ( 5.39 sec) almo-then-wannier.inp -137.653091045566271 OK ( 3.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-almo-1 (152 of 291) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hfx-stress (169 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest-4 4ring1.inp -596.99320495430254 OK ( 2.26 sec) 4ring2.inp -596.99253731621400 OK ( 2.44 sec) 5ring1.inp -747.21035426295759 OK ( 2.33 sec) 5ring2.inp -747.21035426295759 OK ( 2.04 sec) 5ring3.inp -747.20965558444721 OK ( 1.91 sec) 6ring1.inp -896.90110401254856 OK ( 2.11 sec) 6ring2.inp -896.90118006226942 OK ( 1.70 sec) 6ring3.inp -896.90058084917837 OK ( 2.01 sec) 6ring4.inp -896.90057395781480 OK ( 2.03 sec) 6ring5.inp -896.90289382793844 OK ( 2.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest-4 (160 of 291) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-3 (170 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587663 OK ( 1.01 sec) Ar-ref-2.inp -42.09263109461516 OK ( 1.35 sec) Ar-ref-3.inp -42.11488990470014 OK ( 7.63 sec) Ar-ref-4.inp -42.28547136845754 OK ( 9.35 sec) Ar-ref-5.inp -42.11488990470016 OK ( 2.88 sec) Ar-ref-6.inp -42.28547136845754 OK ( 4.03 sec) Ar-ref-7.inp -42.28547136845752 OK ( 3.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sparsity (158 of 291) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dm-ls-scf-1 (171 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.51 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 10.76 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 2.17 sec) H2O_md_polar.inp 0.614320139535 OK ( 12.19 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.22 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.22 sec) h2o_LRraman_LRI.inp 0.004262347487 OK ( 2.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-polar (159 of 291) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-2-erf (172 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223383 OK ( 5.70 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401851 OK ( 2.53 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312668 OK ( 2.43 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702198 OK ( 5.52 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245508261 OK ( 2.01 sec) Li-hybrid-MCY3.inp -7.46323602712937 OK ( 8.38 sec) Ne-hybrid-MCY3.inp -128.86159937467190 OK ( 2.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hybrid-3 (162 of 291) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nmr-5 (173 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.40 sec) H2O-32-dftb-ls-8.inp -65.156509052448357 OK ( 0.37 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.29 sec) H2_curvy-1.inp -27.808687287777033 OK ( 1.92 sec) H2_curvy-2.inp -27.808687287777033 OK ( 5.35 sec) H2_curvy-3.inp -27.808687287777040 OK ( 2.12 sec) H2O-chebyshev-01.inp -32.574187281046832 OK ( 1.07 sec) H2O-ewindow-01.inp -17.178459065026129 OK ( 7.65 sec) H2O-dft-ecube.inp -51.496123149381432 OK ( 4.35 sec) H2O-dipole.inp 0.48621123 OK ( 3.46 sec) H2O-restart-write.inp -51.496123149381440 OK ( 3.04 sec) H2O-restart-read.inp -51.496123418414115 OK ( 1.47 sec) H2O-restart-read-curvy.inp -51.496124073690808 OK ( 1.88 sec) H2O-curvy-prop.inp -17.163926787927807 OK ( 3.38 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.33 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.36 sec) ch4_DIIS-TRS4.inp -7.995026750654219 OK ( 0.72 sec) cho_DIIS-TRS4.inp -22.137028020221500 OK ( 1.14 sec) C_TRS4.inp -5.308665297061248 OK ( 30.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dm-ls-scf-3 (150 of 291) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hole-funct (174 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.00 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.48 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 0.94 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.91 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.98 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.01 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.59 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.00 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.38 sec) H2-rtp-efield.inp -0.82968796540244 OK ( 1.60 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 1.78 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 2.06 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 1.92 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 0.77 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468520 OK ( 3.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-rtp-2 (168 of 291) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sccs-1 (175 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021756 OK ( 1.21 sec) extrap-2.inp -34.29743946996329 OK ( 1.42 sec) extrap-3.inp -34.29743946992824 OK ( 1.13 sec) extrap-4.inp -23.96820620700138 OK ( 1.40 sec) extrap-5.inp -34.29743946992826 OK ( 1.24 sec) extrap-6.inp -34.29743970376205 OK ( 1.14 sec) extrap-7.inp -24.76638357918696 OK ( 1.35 sec) extrap-8.inp -34.29743792263583 OK ( 1.10 sec) extrap-9.inp -34.29743942804508 OK ( 1.50 sec) extrap-10.inp -34.29743946992826 OK ( 1.22 sec) extrap-1-far.inp -34.03789069166127 OK ( 1.10 sec) extrap-2-far.inp -34.03789067208660 OK ( 0.99 sec) extrap-3-far.inp -34.03789067213824 OK ( 1.02 sec) extrap-4-far.inp -34.03789067214591 OK ( 1.16 sec) extrap-5-far.inp -34.03789067213824 OK ( 1.00 sec) extrap-6-far.inp -34.03789055570317 OK ( 1.07 sec) extrap-7-far.inp -34.03789064672532 OK ( 1.20 sec) extrap-8-far.inp -34.03789067213742 OK ( 1.12 sec) extrap-9-far.inp -34.03789088339508 OK ( 1.52 sec) extrap-10-far.inp -34.03789067213825 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-md-extrap (165 of 291) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-bs (176 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nonortho graphite.inp -0.195249325148E+02 OK ( 1.04 sec) graphite2.inp -0.197272966936E+02 OK ( 1.22 sec) graphite3.inp -0.195249325148E+02 OK ( 1.08 sec) graphite-stm.inp - OK ( 9.09 sec) graphite-lumo.inp -15.517030 OK ( 2.14 sec) graph_b111.inp 2.15956187930E+01 OK ( 12.89 sec) graph_b111_gapw.inp 1.70660769658E+01 OK ( 16.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nonortho (161 of 291) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt (177 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650717 OK ( 3.09 sec) si8_kerker.inp -31.15224294859117 OK ( 2.85 sec) si8_pulay.inp -31.16058546019702 OK ( 3.24 sec) si8_broy.inp -31.14863007620939 OK ( 2.89 sec) si8_pulay_md.inp -31.16148751713641 OK ( 12.14 sec) si8_pulay_skip.inp -31.16145405092690 OK ( 5.35 sec) si8_pulay_reduce.inp -31.16058546019675 OK ( 3.16 sec) si8_pulay_restore.inp -31.16058546019704 OK ( 3.04 sec) si8_pulay_inverse.inp -31.16058546019698 OK ( 3.16 sec) si8_pulay_inv_dbcsr.inp -31.16058546019492 OK ( 3.58 sec) si8_pulay_off.inp -33.01431207828097 OK ( 3.24 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986721 OK ( 3.16 sec) si8_pulay_mocubes.inp -31.16058546019678 OK ( 3.10 sec) si7c_kerker_test4.inp -32.89224024014215 OK ( 3.59 sec) si7c_kerker_test4_nopmix.inp -32.96309487122832 OK ( 3.59 sec) si7c_pulay_gapw.inp -32.83223837803803 OK ( 4.87 sec) si7c_broy_gapw.inp -32.75458171207590 OK ( 5.02 sec) si7c_broy_gapw_a04_atomic.inp -32.84004749683221 OK ( 6.55 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739008 OK ( 0.94 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873966 OK ( 6.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-5 (146 of 291) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-3 (178 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842985 OK ( 3.55 sec) H2O-meta.inp -17.16168353866057 OK ( 3.17 sec) H2O-meta_res0.inp -17.16173774136891 OK ( 1.54 sec) H2O-meta_res1.inp -17.16200759021129 OK ( 0.93 sec) H2O-meta_res2.inp -17.16019189141385 OK ( 2.24 sec) H2O-meta_res3.inp -17.16211383662708 OK ( 2.26 sec) H2O-tpss.inp -34.47564039700950 OK ( 1.54 sec) H2O-tpss_new.inp -34.47564039700951 OK ( 1.53 sec) farming.inp - OK ( 3.92 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 3.63 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.12 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-2-2 (166 of 291) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sccs-3 (179 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796693 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196073 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633919 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178601 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126082 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165068 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555362 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093565 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139048 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 1.73 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146547 OK ( 2.00 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382167 OK ( 1.62 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 2.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-2-erf (172 of 291) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/ATOM/regtest-1 (180 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167798 OK ( 0.36 sec) N3-2.inp -29.65932125323909 OK ( 1.47 sec) N3-3.inp -29.49104040818754 OK ( 1.81 sec) N3-4.inp -29.21393266860667 OK ( 1.54 sec) N3-5.inp -29.50636857424992 OK ( 3.17 sec) N3-6.inp -29.47155900873511 OK ( 1.74 sec) N3-7.inp -29.34245996454644 OK ( 2.10 sec) N3-8.inp -27.49588880550548 OK ( 1.56 sec) N3-9.inp -29.51855285446590 OK ( 1.36 sec) N3-10.inp -29.76885496565455 OK ( 1.00 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 0.59 sec) H2O-sic-ad-2.inp -16.19211475613392 OK ( 0.65 sec) H-1.inp -0.48747822927140 OK ( 0.30 sec) H-2.inp -0.48747588716604 OK ( 0.27 sec) H2O-1.inp -15.42239209735920 OK ( 0.24 sec) H2O.inp -17.16150637179452 OK ( 1.00 sec) H2O-dist-1.inp -34.28553811389266 OK ( 0.52 sec) H2O-dist-2.inp -34.28553811389266 OK ( 0.65 sec) H2O-dist-3.inp -34.28553811389266 OK ( 0.63 sec) H2O-dist-4.inp -34.28553811389267 OK ( 0.60 sec) H2O-dist-8.inp -33.47012389900990 OK ( 0.29 sec) H2_trip.inp -0.71619563505473 OK ( 0.62 sec) C-sic-1.inp -5.25260234791276 OK ( 1.28 sec) C-sic-2.inp -5.28420620593519 OK ( 0.77 sec) C_ot.inp -5.33746454516257 OK ( 0.46 sec) C_fermi.inp -5.34109284627951 OK ( 0.41 sec) Al_fermi.inp -8.17296838715155 OK ( 2.15 sec) H2O-plan-2.inp - OK ( 1.81 sec) H2O-plan-3.inp - OK ( 16.90 sec) H2O-broy.inp -15.92280592863549 OK ( 0.48 sec) H2O-dist-17.inp -33.47012389900990 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ot-2 (156 of 291) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-laplace-mp2 (181 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679453E+00 OK ( 11.24 sec) ch3.inp 2.83902802002E+01 OK ( 4.71 sec) ch4-admm.inp -7.10694294132E+00 OK ( 9.65 sec) h2o.inp 1.26297506426E+01 OK ( 3.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hfx-stress (169 of 291) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/NNP/regtest-1 (182 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420373 OK ( 0.20 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420388 OK ( 0.12 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549223 OK ( 0.30 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310782 OK ( 0.36 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672430 OK ( 0.45 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742037 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699195 OK ( 0.57 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934920 OK ( 0.57 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535935 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410346 OK ( 0.35 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843884 OK ( 0.43 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997849 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055792 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735566 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106090 OK ( 0.55 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.50 sec) UO2-switch2binary_restart-1.inp -77.426302152735019 OK ( 0.46 sec) UO2-switch2binary_restart-2.inp -77.379440574248108 OK ( 0.44 sec) UO2-switch2binary_restart-3.inp -77.372160495540015 OK ( 0.35 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763522 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559201 OK ( 0.33 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520681 OK ( 0.82 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293419 OK ( 0.95 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 1.20 sec) UO2-2x2x2-genpot_units.inp -77.461096432231273 OK ( 0.47 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232638 OK ( 0.34 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309741 OK ( 0.61 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722274 OK ( 0.38 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219511 OK ( 0.74 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455232 OK ( 0.31 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101390 OK ( 0.49 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553617999 OK ( 0.41 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460121 OK ( 0.70 sec) UO2-2x2x2-cascade-1.inp -77.223324647988321 OK ( 2.05 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455275 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115150 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089795 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549280 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266563 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972952 OK ( 0.28 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232652 OK ( 0.25 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377226 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543800 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549295 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915152 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499217 OK ( 0.33 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070722 OK ( 0.36 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774070111 OK ( 0.20 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070935 OK ( 0.23 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845668 OK ( 0.61 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851182 OK ( 0.21 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855217 OK ( 0.27 sec) UO2-4x4x4-fixd.inp -619.588154772230837 OK ( 0.84 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.42 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.00 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.66 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-7-2 (157 of 291) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-7 (183 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.60 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.53 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.49 sec) o2-gapw-uks-1.inp 0.754643E+03 OK ( 5.82 sec) o2-gapw-uks-3.inp 0.106829E+04 OK ( 5.81 sec) o2-gapw-uks-4.inp 0.766651E+03 OK ( 3.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nmr-5 (173 of 291) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-1-3 (184 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725784462 OK ( 8.17 sec) FHchain-dogleg.inp -99.282984855903308 OK ( 24.41 sec) water-ionic-md-cauchy.inp -33.942337065602480 OK ( 4.46 sec) ice-block-diag-trustr.inp -137.557304501045166 OK ( 15.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-almo-trustr (163 of 291) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-stress (185 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249667 OK ( 9.76 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 9.65 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272434 OK ( 10.09 sec) si8_noort_broy_wc_direct_ene.inp 555.1771782859 OK ( 9.06 sec) si8_lsd_broy_stm.inp -30.92831595126400 OK ( 4.47 sec) si8_lsd_broy_wc_ene.inp 1440.4655688285 OK ( 3.77 sec) si8_lsd_broy_wc.inp 2032.3788470535 OK ( 4.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-6-2 (164 of 291) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-2-swave (186 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.17 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.33 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.20 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.63 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.22 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.36 sec) al2o3.inp -0.281494799779E+03 OK ( 1.02 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.38 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.45 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.38 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.56 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.55 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.18 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.31 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.31 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.66 sec) NaCl.inp -0.754271873807E+02 OK ( 0.63 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.49 sec) water_2_TS.inp -0.0007023080 OK ( 2.43 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.25 sec) argon.inp -0.0001787063 OK ( 2.00 sec) 2d_pot.inp -0.3565450054 OK ( 0.04 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.31 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.41 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.05 sec) agpt.inp -0.292077327941E+01 OK ( 0.59 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.10 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.03 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-3 (170 of 291) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-4-3 (187 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041135 OK ( 1.31 sec) H2-big-2.inp -27.808422055528265 OK ( 1.31 sec) H2-big-3.inp -27.808586398678834 OK ( 1.33 sec) H2-big-4.inp -27.808505168773827 OK ( 1.37 sec) H2-big-5.inp -18.233645147453597 OK ( 0.61 sec) H2-big-6.inp -18.233645147453597 OK ( 0.49 sec) H2-big-7.inp -27.808422055041131 OK ( 1.99 sec) H2-big-8.inp -27.808422055041138 OK ( 2.17 sec) H2-big-9.inp -27.808395635731465 OK ( 1.33 sec) H2-big-10.inp -27.861569105777843 OK ( 5.02 sec) H2-big-11.inp -27.861590809599011 OK ( 9.67 sec) H2-big-12.inp -27.808422055041131 OK ( 1.27 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.37 sec) H2-big-nimages.inp -27.808422055041145 OK ( 1.46 sec) H2O-32-dftb-ls-2.inp -32.574187281046832 OK ( 0.29 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.08 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dm-ls-scf-1 (171 of 291) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-4 (188 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/LIBTEST test_01.inp - OK ( 5.62 sec) test_02.inp - OK ( 1.22 sec) test_pw.inp - OK ( 0.17 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 15.96 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.06 sec) test_cp_fm_gemm_02.inp - OK ( 0.12 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.05 sec) dbcsr_multistack.inp - OK ( 0.21 sec) dbcsr_types.inp - OK ( 0.19 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.34 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.31 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.24 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.19 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.23 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.16 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.15 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_io_1.inp - OK ( 0.09 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.40 sec) test_eri_mme_accuracy.inp - OK ( 0.89 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.15 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.91 sec) test_eri_mme_performance.inp - OK ( 2.31 sec) test_minimax.inp - OK ( 0.74 sec) test_shg_integrals_01.inp - OK ( 2.02 sec) test_shg_integrals_02.inp - OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/LIBTEST (167 of 291) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-1-2 (189 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408234 OK ( 10.35 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606652 OK ( 12.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sccs-1 (175 of 291) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-laplace-mp2-cubic (190 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048717 OK ( 10.77 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110425 OK ( 12.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sccs-3 (179 of 291) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-image (191 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483263 OK ( 6.25 sec) RI_laplace_MP2_CH3.inp -7.261764758835882 OK ( 7.57 sec) RI_laplace_MP2_CH3_svd.inp -7.261764758835883 OK ( 6.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-laplace-mp2 (181 of 291) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-6-4 (192 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.91 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.83 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 4.15 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 3.95 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 0.81 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 0.91 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 3.89 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.70 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.00 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 2.47 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 3.69 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 1.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-tddfpt (177 of 291) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-4 (193 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137045 OK ( 0.69 sec) C4H10-qmmm-gauss-1.inp -27.99615935897715 OK ( 0.48 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.60 sec) C4H10-qmmm-gauss-3.inp -16.28646466174793 OK ( 1.09 sec) C4H10-qmmm-gauss-4.inp -14.20640099562940 OK ( 1.17 sec) C4H10-qmmm-gauss-5.inp -14.20640099562944 OK ( 0.99 sec) C4H10-qmmm-gauss-6.inp -14.20640099562937 OK ( 1.04 sec) C4H10-qmmm-gauss-7.inp -14.93841856836988 OK ( 1.19 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.47 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.74 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.53 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.55 sec) sio2-qmmm-gauss-1.inp -487.25602648630138 OK ( 1.42 sec) sio2-qmmm-gauss-2.inp -487.31898448582228 OK ( 1.10 sec) sio2-qmmm-gauss-3.inp -488.02714102063823 OK ( 1.01 sec) constr.inp -28.2314151411 OK ( 2.34 sec) C4H10-qmmm-gauss-12.inp -14.20640099562917 OK ( 1.05 sec) constr_hb_mm.inp -30.72831524249532 OK ( 1.84 sec) constr_hb_qm.inp -30.55019251858208 OK ( 1.69 sec) water_3_dist.inp -0.171314409828E+02 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-3 (178 of 291) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ot-1-vib (194 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 3.46 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832585 OK ( 4.23 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 0.83 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057247 OK ( 0.81 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241285 OK ( 0.36 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730043 OK ( 1.54 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 0.83 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835267 OK ( 4.39 sec) CH_GV09_1.0.inp -4.43307760726226 OK ( 7.39 sec) H2O_GV09_1.0.inp -13.36025091212546 OK ( 8.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hole-funct (174 of 291) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-2 (195 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130709 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329913 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743670 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733719 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724426 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991168 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760651 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532483 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 0.57 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602525 OK ( 0.85 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799582 OK ( 4.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-2-swave (186 of 291) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-2 (196 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833863172 OK ( 7.29 sec) cu2cl6_m3_std.inp -169.43148332931844 OK ( 7.23 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859674 OK ( 6.70 sec) cu2cl6_m3_clp6cud9.inp -183.76051965977354 OK ( 7.58 sec) o2.inp -31.67129696553238 OK ( 7.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-bs (176 of 291) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-gapw (197 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615065 OK ( 1.51 sec) HeH-cdft-newton-fd1.inp -2.432124886525082 OK ( 5.24 sec) HeH-cdft-md-newton-1-1.inp -2.438122049220876 OK ( 2.82 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477568 OK ( 3.86 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478033 OK ( 3.82 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301821 OK ( 4.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-4-3 (187 of 291) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dm-ls-scf-2 (198 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.34 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.59 sec) H+.inp 0.016349647995117 OK ( 0.49 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.31 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896619 OK ( 0.06 sec) multipole_charge_check.inp -15.287641646632432 OK ( 0.04 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603409 OK ( 0.01 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.81 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.44 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 1.75 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 2.97 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 1.08 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.72 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 4.48 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105243 OK ( 2.61 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.14 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.83 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-1-3 (184 of 291) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-3 (199 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976297 OK ( 4.21 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976297 OK ( 4.31 sec) Cu-H2-qmmm-image-2.inp -1.15440438005054 OK ( 3.61 sec) Cu-H2-qmmm-image-3.inp -1.11673069976316 OK ( 6.33 sec) Cu-H2-qmmm-image-4.inp -1.11520145054562 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-image (191 of 291) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hybrid-2 (200 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400357 OK ( 3.21 sec) si8_broy_kry.inp -31.06534449819804 OK ( 4.78 sec) si8_broy_kry_r.inp -31.06537126808358 OK ( 10.01 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 3.29 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 3.62 sec) si8_broy_lsd.inp -31.14863007679917 OK ( 6.09 sec) md-01.inp -0.116386167908E+01 OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-7 (183 of 291) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-chi-1 (201 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720100 OK ( 8.02 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944017 OK ( 8.76 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944014 OK ( 9.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ri-laplace-mp2-cubic (190 of 291) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-4-2 (202 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463619 OK ( 8.02 sec) H2O_ADMM_MP2.inp -17.098151921354823 OK ( 11.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-4 (193 of 291) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/DFTB/regtest-nonscc (203 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316855E-02 OK ( 2.18 sec) LiH-stress-lda-uks.inp -5.41331233591E-02 OK ( 3.51 sec) LiH-stress-pbe-rks.inp 3.10592428841E-01 OK ( 3.24 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 5.67 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 2.37 sec) SiC-stress-tpss.inp 1.33145056112E+00 OK ( 14.46 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 5.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-stress (185 of 291) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-double-hybrid-3 (204 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664183 OK ( 1.46 sec) c8_broy.inp -43.77621008751784 OK ( 1.69 sec) c8_broy_gop.inp -44.22132785401278 OK ( 3.24 sec) c8_broy_gapw.inp -41.31719460954746 OK ( 2.67 sec) c8_broy_gapw_gop.inp -41.82739236901081 OK ( 5.29 sec) Ne_nlcc_md.inp -70.15254024270340 OK ( 3.79 sec) c8_broy_elpa.inp -43.77621008751441 OK ( 1.65 sec) Ne_GAPW_nlcc_md.inp -70.17028025545595 OK ( 3.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-6-4 (192 of 291) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dft-filtermat (205 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728133 OK ( 1.68 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 1.96 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475010 OK ( 5.78 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 5.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-gapw (197 of 291) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest-3-3 (206 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.34 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.34 sec) vib-mixed.inp 2160.693948 OK ( 2.67 sec) dip-mixed.inp -17.248506334913024 OK ( 0.73 sec) vib-int-mixed.inp 2284.489403 OK ( 12.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ot-1-vib (194 of 291) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/ATOM/regtest-2 (207 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482546 OK ( 10.35 sec) H2O-02.inp -17.157097357547666 OK ( 9.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-2 (196 of 291) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/NEB/regtest-4 (208 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.07 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.08 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.01 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.26 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.02 sec) ethene.inp 0.300193181224E-02 OK ( 0.41 sec) butane.inp 0.465913117368E-01 OK ( 1.09 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.39 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.39 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.32 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.29 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.39 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.37 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.27 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.37 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.11 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.24 sec) h2po4.inp -0.793833783008E+01 OK ( 1.03 sec) multi_psf.inp -0.379512460146E+01 OK ( 2.33 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.89 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 2.75 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.09 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469678E+03 OK ( 0.15 sec) argon_msst_damped.inp 0.393987889376E+03 OK ( 0.13 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-1-2 (189 of 291) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-kp-3 (209 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276399 OK ( 6.22 sec) CH3_GPW.inp -7.299545357478563 OK ( 10.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-3 (199 of 291) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-4 (210 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 0.91 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.65 sec) nh3-meta-ref.inp - OK ( 0.39 sec) nh3-meta-ref2.inp - OK ( 0.12 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.71 sec) ethene_colv0.inp 0.646389310837E-02 OK ( 0.79 sec) ethene_colv1.inp 0.646562668072E-02 OK ( 0.52 sec) ethene_colv1_npt.inp 0.171895688834E-02 OK ( 0.60 sec) ethene_colv2.inp 0.176743868463E-01 OK ( 0.67 sec) ethene_colv2_npt.inp 0.392783972500E-02 OK ( 0.55 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.01 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.08 sec) ethene-restraint.inp 0.813931133119E-03 OK ( 0.33 sec) ethene-restraint2.inp 0.813931133120E-03 OK ( 0.33 sec) ethene-no-restraint.inp 0.800426170861E-03 OK ( 0.32 sec) ethene-ck-restraint.inp 0.800426170861E-03 OK ( 0.19 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.06 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.23 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.21 sec) loop.inp -0.110975214201E+01 OK ( 0.30 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.18 sec) cyhex.inp 0.334467445119E-01 OK ( 0.20 sec) cycbut.inp 0.146699955633E+00 OK ( 0.12 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.07 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.10 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.10 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.14 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.11 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.11 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.23 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.46 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.28 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.27 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.26 sec) ethene_colv1_growth.inp 0.124972876291E-01 OK ( 0.71 sec) ethene_colv1_growth_lim.inp 0.877162065248E-02 OK ( 0.55 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.14 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.09 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.63 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.55 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 0.48 sec) nh3-meta-walks_2r.inp 0.146633526506E-01 OK ( 0.56 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.17 sec) lewis.inp -25.423499443424983 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-4 (188 of 291) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dft-vdw-corr-1 (211 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320608 OK ( 4.16 sec) CH3_B2PLYP_allelec.inp -39.834792818663516 OK ( 8.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-double-hybrid-3 (204 of 291) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-epr-2 (212 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 0.37 sec) ace_ala_nme_pm6_01.inp -67.527159993648411 OK ( 1.56 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.38 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.67 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 0.94 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 1.01 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 0.90 sec) ace_ala_nme_pm6_07.inp -67.527158015932855 OK ( 1.34 sec) ace_ala_nme_pm6_08.inp -67.527158187577925 OK ( 1.33 sec) ace_ala_nme_pm6_09.inp -67.527158187577925 OK ( 1.37 sec) ace_ala_nme_pm6_10.inp -67.527164714463197 OK ( 0.82 sec) ace_ala_nme_pm6_11.inp -67.527159837474073 OK ( 0.70 sec) ace_ala_nme_pm6_12.inp -67.527159837474073 OK ( 0.81 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.18 sec) H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 0.31 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dm-ls-scf-2 (198 of 291) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gw-ic-model (213 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.17 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.65 sec) O2-uks-chi-gpw-1.inp 0.102367E+03 OK ( 5.91 sec) O2-uks-chi-gpw-2.inp 0.102367E+03 OK ( 5.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-chi-1 (201 of 291) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-meta (214 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880838 OK ( 1.62 sec) wfn_ex2.inp -636.12635360968068 OK ( 1.55 sec) wfn_ex3.inp -636.12635356503995 OK ( 1.76 sec) wfn_ex4.inp -636.12635359101114 OK ( 1.92 sec) H2O-4.inp -636.04298707893565 OK ( 2.80 sec) LiH.inp 1.04528094398E+01 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest-3-3 (206 of 291) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/xTB/regtest (215 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 6.20 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.20 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 7.13 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 35.18 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 6.05 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 7.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/NNP/regtest-1 (182 of 291) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-9 (216 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 3.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gw-ic-model (213 of 291) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-double-hybrid-1 (217 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.30 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.45 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.35 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.11 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.10 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.12 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.11 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.10 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.33 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.08 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.58 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.10 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.11 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.23 sec) water_IPBV.inp -0.774426618721E+01 OK ( 1.12 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 1.08 sec) sod.inp 0.119421504330E+02 OK ( 0.23 sec) sod2.inp 0.119421504330E+02 OK ( 0.17 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.87 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.03 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.46 sec) H2O-ST_debug.inp 0.000001983246 OK ( 3.82 sec) H2O-32_SPME_fixed_clv.inp -0.802202744328E-04 OK ( 0.25 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.24 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.38 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.32 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-2 (195 of 291) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nlmo (218 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581146 OK ( 2.07 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728316 OK ( 3.08 sec) CH3-hybrid-handh-lsd.inp -39.50416074421388 OK ( 3.04 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535576 OK ( 2.79 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303230 OK ( 2.62 sec) NE-hybrid-HSE03-lda.inp -128.91384797313998 OK ( 3.29 sec) NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 3.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hybrid-2 (200 of 291) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-4 (219 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.60 sec) HeH-cdft-newton-fd1backward.inp -2.80099069862654 OK ( 1.18 sec) HeH-cdft-newton-fd2.inp -2.71319619169099 OK ( 1.57 sec) HeH-cdft-newton-fd1central.inp -2.76357575990895 OK ( 1.83 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852469315365 OK ( 4.87 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516501 OK ( 1.19 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811930050 OK ( 5.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-4-2 (202 of 291) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-8 (220 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/ATOM/regtest-1 Ac.inp -24338.791030113982 OK ( 0.08 sec) Ag.inp -5315.691187428918 OK ( 0.36 sec) Al.inp -242.815232497790 OK ( 0.26 sec) Am.inp -30427.792798441529 OK ( 0.45 sec) Ar.inp -526.694446799819 OK ( 0.21 sec) As.inp -2260.822276847708 OK ( 0.29 sec) At.inp -21838.167125322678 OK ( 0.06 sec) Au.inp -19017.203789897994 OK ( 0.10 sec) Ba.inp -8135.267022793084 OK ( 0.11 sec) Be.inp -12.028666750855 OK ( 0.04 sec) Bi.inp -21538.492056252384 OK ( 0.53 sec) B.inp -24.642996122822 OK ( 0.26 sec) Bk.inp -29092.102935137078 OK ( 0.24 sec) Br.inp -2573.230344502082 OK ( 0.04 sec) Ca.inp -36.624348718726 OK ( 0.06 sec) Cd.inp -4755.162250522533 OK ( 0.03 sec) Ce.inp -7580.953295739568 OK ( 0.21 sec) Cf.inp -32945.088998310312 OK ( 0.10 sec) C.inp -37.800453482379 OK ( 0.25 sec) Cl.inp -12.014421996940 OK ( 0.07 sec) Cm.inp -32145.587504854804 OK ( 0.08 sec) Co.inp -1380.064008932944 OK ( 0.18 sec) Cr.inp -1048.280115347616 OK ( 0.22 sec) Cs.inp -7783.852858867001 OK ( 0.31 sec) Cu.inp -1660.947580362259 OK ( 0.41 sec) Dy.inp -12424.359254432275 OK ( 0.22 sec) Er.inp -13365.376348109574 OK ( 0.24 sec) Es.inp -28975.418149042995 OK ( 0.03 sec) Eu.inp -11038.900942216125 OK ( 0.21 sec) Fe.inp -1269.185907354047 OK ( 0.03 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344714 OK ( 0.17 sec) Fr.inp -24256.533496930053 OK ( 0.22 sec) Ga.inp -141.305136524845 OK ( 0.09 sec) Gd.inp -10382.687670791549 OK ( 0.16 sec) Ge.inp -2076.605271023543 OK ( 0.54 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084761 OK ( 0.12 sec) Hg.inp -18489.969415112228 OK ( 0.43 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656391 OK ( 0.23 sec) I.inp -6277.337937891361 OK ( 0.02 sec) In.inp -5742.002592064521 OK ( 0.32 sec) Ir.inp -16809.392853649297 OK ( 0.34 sec) K.inp -599.894767798058 OK ( 0.03 sec) Kr.inp -1202.238539503373 OK ( 0.06 sec) La.inp -8907.178393447912 OK ( 0.07 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558681 OK ( 0.14 sec) Lu.inp -13847.754838319986 OK ( 0.07 sec) Md.inp -32034.920390459127 OK ( 0.15 sec) Mg.inp -199.838235999810 OK ( 0.02 sec) Mn.inp -1148.426745992359 OK ( 0.19 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900051 OK ( 0.60 sec) Nb.inp -3788.706944734589 OK ( 0.17 sec) Nd.inp -9285.360557295498 OK ( 0.58 sec) Ne.inp -128.741292431383 OK ( 0.34 sec) Ni.inp -1507.584369129006 OK ( 0.31 sec) N.inp -54.324392743876 OK ( 0.08 sec) No.inp -32781.062987846941 OK ( 0.10 sec) Np.inp -26324.227023421845 OK ( 0.09 sec) O.inp -74.916452218172 OK ( 0.08 sec) Os.inp -16293.593739778888 OK ( 0.16 sec) Pa.inp -25009.637645804236 OK ( 0.19 sec) Pb.inp -19523.620036653541 OK ( 0.31 sec) Pd.inp -4937.941493761919 OK ( 0.37 sec) P.inp -341.025422074613 OK ( 0.63 sec) Pm.inp -9651.249736044907 OK ( 0.23 sec) Po.inp -20670.502303047466 OK ( 0.22 sec) Pr.inp -8895.969300207928 OK ( 0.14 sec) Pt.inp -16995.855824396465 OK ( 0.12 sec) Pu.inp -27028.459891878781 OK ( 0.42 sec) Ra.inp -14723.104398983776 OK ( 0.08 sec) Rb.inp -2936.319637163684 OK ( 0.39 sec) Re.inp -15779.783125021488 OK ( 0.11 sec) Rh.inp -4682.991529519681 OK ( 0.06 sec) Rn.inp -21819.776384259461 OK ( 0.46 sec) Ru.inp -4438.882360361493 OK ( 0.21 sec) Sb.inp -6310.230407621429 OK ( 0.17 sec) Sc.inp -758.665287388328 OK ( 0.16 sec) Se.inp -2401.120959563849 OK ( 0.24 sec) Si.inp -289.360567005379 OK ( 0.19 sec) S.inp -398.093297681921 OK ( 0.17 sec) Sm.inp -10038.122558654823 OK ( 0.31 sec) Sn.inp -6019.814831869661 OK ( 0.17 sec) Sr.inp -3129.388218546487 OK ( 0.13 sec) Ta.inp -14795.474901677366 OK ( 0.19 sec) Tb.inp -11229.649115708389 OK ( 0.11 sec) Tc.inp -4206.714144398868 OK ( 0.10 sec) Te.inp -6614.277191170437 OK ( 0.35 sec) Th.inp -24362.665311389974 OK ( 0.36 sec) Ti.inp -849.069869775763 OK ( 0.27 sec) Tl.inp -18964.980392422665 OK ( 0.14 sec) Tm.inp -12943.673231341259 OK ( 0.34 sec) U.inp -25598.130377186124 OK ( 0.68 sec) V.inp -941.660675122606 OK ( 0.07 sec) W.inp -15283.018032218417 OK ( 0.23 sec) Xe.inp -5307.534782330835 OK ( 0.19 sec) Yb.inp -13395.794054369206 OK ( 0.14 sec) Y.inp -3333.557345854176 OK ( 0.11 sec) Zn.inp -1699.535304184782 OK ( 0.07 sec) Zr.inp -3536.662607697584 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/ATOM/regtest-1 (180 of 291) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-4-1 (221 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467940 OK ( 0.06 sec) ch2o-2.inp -5.82159061359820 OK ( 0.13 sec) ch2o-3.inp -5.81373413468792 OK ( 0.14 sec) ch2o-r.inp -5.81373413468792 OK ( 0.12 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.02 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.09 sec) h2o-32_1.inp -131.08636939008767 OK ( 0.54 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.58 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.42 sec) h2o-32_4.inp -131.07520911521166 OK ( 2.54 sec) MoS.inp -2.99616182900092 OK ( 0.34 sec) n2.inp -4.86560729572791 OK ( 0.55 sec) s2.inp -4.83731808711857 OK ( 0.11 sec) ch2o_atprop.inp -5.81281420275334 OK ( 0.08 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.25 sec) h2o-32_atprop.inp -131.08636939008767 OK ( 0.76 sec) co2_1.inp -8.55586246566686 OK ( 0.06 sec) co2_2.inp -8.55586246566685 OK ( 0.04 sec) co2_3.inp -8.55586246566685 OK ( 0.06 sec) si_kp1.inp -10.06358203475393 OK ( 0.65 sec) si_kp2.inp - OK ( 6.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/DFTB/regtest-nonscc (203 of 291) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/SE/regtest_2 (222 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.235324E-02 OK ( 6.45 sec) NO2-EPR-2.inp -0.132302E-02 OK ( 1.92 sec) NO2-EPR-3.inp -0.123500E-02 OK ( 3.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-epr-2 (212 of 291) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-1 (223 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260898 OK ( 3.20 sec) 2gly_IT-NEB-CV.inp -1.78745287528254 OK ( 3.82 sec) 2gly_IT-NEB-CV-res.inp -1.79824935505552 OK ( 1.67 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294947968 OK ( 6.23 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84490894629806 OK ( 6.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/NEB/regtest-4 (208 of 291) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/DFTB/regtest (224 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346230563204 OK ( 7.30 sec) H2O_B2PLYP.inp -76.294872753305540 OK ( 3.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-double-hybrid-1 (217 of 291) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-10 (225 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501148 OK ( 1.10 sec) H2O-32-xtb-ls-2.inp -46.150675466617471 OK ( 0.46 sec) H2O-32-xtb-ls-3.inp -92.315985244652239 OK ( 0.54 sec) H2O-32-xtb-ls-4.inp -92.315984055047494 OK ( 0.69 sec) H2O-32-xtb-ls-5.inp -92.315984900840078 OK ( 0.55 sec) H2O-32-xtb-ls-6.inp -92.315984055047494 OK ( 0.54 sec) H2O-32-xtb-ls-7.inp -92.315984880279274 OK ( 0.67 sec) H2O-32-xtb-ls-8.inp -92.315984903564342 OK ( 0.48 sec) H2O-xtb-tc2-1.inp -92.315984177510941 OK ( 0.63 sec) H2O-xtb-tc2-2.inp -92.315984177511282 OK ( 0.64 sec) H2O-32-xtb-trs4.inp -46.150675498649122 OK ( 0.39 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649122 OK ( 0.41 sec) h2o_vib.inp 1465.675518 OK ( 3.71 sec) tmol.inp -41.908538858132431 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/xTB/regtest-4 (210 of 291) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sccs-2 (226 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.21 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.22 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.17 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.21 sec) epc_1.inp -5.77019903377017 OK ( 0.22 sec) epc_2.inp -5.77017237051011 OK ( 0.20 sec) epc_3.inp -5.77019903377017 OK ( 0.26 sec) epc_4.inp -5.77021119370206 OK ( 0.23 sec) fdeb_1.inp - OK ( 1.07 sec) fdeb_2.inp - OK ( 0.99 sec) fdeb_3.inp - OK ( 0.89 sec) fdeb_4.inp - OK ( 1.27 sec) fdeb_5.inp - OK ( 0.82 sec) fdeb_6.inp - OK ( 1.17 sec) fdeb_7.inp - OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/xTB/regtest (215 of 291) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-6-3 (227 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-kp-3 cc1.inp -45.38964266770501 OK ( 26.07 sec) bn1.inp 27 OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-kp-3 (209 of 291) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 1.78 sec) crys_per_qmmm_anal.inp -0.03306937253908 OK ( 2.05 sec) crys_per_qmmm_spln.inp -0.03306936689206 OK ( 1.76 sec) crys_per_qmmm_none.inp -0.08375440741161 OK ( 1.21 sec) acn-qmmm-re.inp -14.78512402428093 OK ( 0.62 sec) acn-conn-1.inp -291.88277950531466 OK ( 2.19 sec) wat_nacl.inp -16.691503876246994 OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-4 (219 of 291) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sym-4 (228 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 15.77 sec) acid_water_meta.inp -79.84585655596862 OK ( 3.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-meta (214 of 291) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-md-lgvregion (229 of 291) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hirshfeld (230 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052111345 OK ( 2.02 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.24 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.08 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.07 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.56 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.41 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.20 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.35 sec) dftd3src1.inp -0.02610167828267 OK ( 5.72 sec) dftd3src2.inp -0.01190472610032 OK ( 8.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dft-vdw-corr-1 (211 of 291) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-almo-eda (231 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.87 sec) G87_2.inp -0.145433971013E+01 OK ( 2.70 sec) G96.inp -0.136974966200E+01 OK ( 2.71 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.68 sec) water.inp -0.217671791223E-04 OK ( 0.79 sec) water_vel.inp 0.326955141887E-03 OK ( 1.10 sec) water_2.inp 0.210987116850E-02 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-8 (220 of 291) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-2-1 (232 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 10.21 sec) Si-nlmos.inp 118.5296581662 OK ( 8.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nlmo (218 of 291) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-1 (233 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.25 sec) HeH-cdft-secant.inp -2.43380161366964 OK ( 1.87 sec) HeH-cdft-broyden-bt1.inp -2.43247404298176 OK ( 3.39 sec) HeH-cdft-broyden-bt2.inp -2.43226496743107 OK ( 3.33 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270791021000 OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-4-1 (221 of 291) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ot-refine (234 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10530459905862 OK ( 7.93 sec) C2H4_GRRM.inp -13.92453880694745 OK ( 0.26 sec) h2o_GRRM.inp 1465.675518 OK ( 3.27 sec) C2H4_frozen_GRRM.inp -13.92453880694744 OK ( 0.34 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.52 sec) C2H4_SCINE.inp -13.13721155240723 OK ( 0.44 sec) h2o_SCINE.inp 1465.675518 OK ( 3.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-9 (216 of 291) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gapw-2 (235 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012509 OK ( 5.29 sec) Li.inp -7.442887463667665 OK ( 6.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mp2-1 (223 of 291) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dm-ls-scf-4 (236 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641286919 OK ( 7.20 sec) Si_bulk8-2.inp -31.297821641276528 OK ( 7.58 sec) Si_bulk8-3.inp -31.297821641260217 OK ( 7.38 sec) Si_bulk8-4.inp -31.297821641250881 OK ( 7.75 sec) Si_bulk8-5.inp -31.297821639990413 OK ( 7.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dft-filtermat (205 of 291) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-1-1 (237 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.78 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.88 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.65 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.59 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.40 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.71 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.63 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.75 sec) Si_tersoff_qmmm.inp -3418.06809308964330 OK ( 4.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/SE/regtest_2 (222 of 291) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-all-electron (238 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049702957 OK ( 10.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sccs-2 (226 of 291) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-shell-pol (239 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.26 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 ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.10 sec) F_2.inp -24.171954774816 OK ( 0.11 sec) F_3.inp -24.171954774816 OK ( 0.08 sec) F_4.inp -23.517790822115 OK ( 0.08 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868839 OK ( 5.94 sec) Ru.inp -15.9518066199 OK ( 2.03 sec) Ru_basis.inp -15.951806619855 OK ( 0.05 sec) Ru_conf.inp -15.9897774741 OK ( 3.44 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.05 sec) atom_3.inp -0.462506882641 OK ( 0.05 sec) atom_4.inp -0.146531730136 OK ( 0.06 sec) atom_5.inp -0.462506882641 OK ( 0.05 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.04 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.02 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 ( 0.27 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 ( 0.04 sec) slater_6.inp 3762956.0621819203 OK ( 0.15 sec) slater_7.inp -2.8616551305 OK ( 1.36 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.21 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766750963 OK ( 2.95 sec) C.inp -37.799871796427 OK ( 0.17 sec) C_ADMM.inp -37.758721798836 OK ( 0.25 sec) C_tpss.inp -37.801438870459 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/ATOM/regtest-2 (207 of 291) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-double-hybrid-2 (240 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.08 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.08 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.10 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.11 sec) epc_1.inp -4.07357205844602 OK ( 0.10 sec) epc_2.inp -4.07355023693330 OK ( 0.08 sec) epc_3.inp -4.10500910796087 OK ( 0.13 sec) epc_4.inp -4.07358020377115 OK ( 0.12 sec) fdeb_1.inp - OK ( 1.04 sec) fdeb_2.inp - OK ( 1.07 sec) fdeb_3.inp - OK ( 0.73 sec) fdeb_4.inp - OK ( 1.29 sec) fdeb_5.inp - OK ( 0.71 sec) fdeb_6.inp - OK ( 1.07 sec) fdeb_7.inp - OK ( 1.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/DFTB/regtest (224 of 291) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-excl-R (241 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073058509 OK ( 10.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-almo-eda (231 of 291) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-14 (242 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029996 OK ( 1.24 sec) langevin_regions-2.inp -34.29678091854695 OK ( 1.16 sec) langevin_regions-3.inp -34.28350497029995 OK ( 1.23 sec) langevin_regions-4.inp -34.28727330165907 OK ( 1.15 sec) langevin_regions-5.inp -34.36743843099326 OK ( 1.68 sec) langevin_regions-6.inp -34.36335813030995 OK ( 1.62 sec) langevin_regions-7.inp -34.37404120268137 OK ( 1.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-md-lgvregion (229 of 291) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-excl-G (243 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.12 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.16 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.13 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.16 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.14 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.17 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.54 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.55 sec) nh3-meta-2.inp 0.646119453295E-02 OK ( 0.66 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.47 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 0.89 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.61 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.49 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.23 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.78 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.52 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-10 (225 of 291) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/FE/regtest-1 (244 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508782 OK ( 3.90 sec) H2O_DSD-BLYP.inp -76.311305833143180 OK ( 3.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-double-hybrid-2 (240 of 291) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hfx-2 (245 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.39 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.25 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 5.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-all-electron (238 of 291) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nmr-3 (246 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 1.09 sec) NO2-ROKS.inp -203.77833570926876 OK ( 2.27 sec) C-levelshift.inp -37.44694658477970 OK ( 1.30 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 4.14 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gapw-2 (235 of 291) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hybrid-1 (247 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668717 OK ( 1.67 sec) water-cdft-1.inp 7.980507208154 OK ( 0.29 sec) water-cdft-2.inp 7.980507208154 OK ( 0.43 sec) water-cdft-3.inp 7.980507208154 OK ( 0.43 sec) water-cdft-4.inp 7.980507208154 OK ( 0.41 sec) water-cdft-5.inp 7.980507208154 OK ( 0.39 sec) water-cdft-6.inp 7.980507208154 OK ( 0.38 sec) water-cdft-9.inp 9.993315307080 OK ( 4.45 sec) water-cdft-7.inp 7.895327942825 OK ( 0.30 sec) water-cdft-8.inp 7.980463707323 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-1 (233 of 291) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-rtp-1 (248 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 0.31 sec) htest_2.inp -17.14603641519600 OK ( 0.37 sec) htest_3.inp -17.14603641519600 OK ( 0.39 sec) htest_4.inp -17.14603641519601 OK ( 0.29 sec) htest_5.inp -17.14603641519600 OK ( 0.37 sec) htest_6.inp -17.14603641519600 OK ( 0.43 sec) htest_7.inp -17.13771713041178 OK ( 0.40 sec) htest_8.inp -17.13771713041178 OK ( 0.47 sec) htest_9.inp -17.13771713041178 OK ( 0.54 sec) hlsd_1.inp -16.81101156813313 OK ( 0.57 sec) hlsd_2.inp -16.81101156813314 OK ( 0.80 sec) hlsd_3.inp -16.81101156813313 OK ( 0.52 sec) hlsd_4.inp -16.81101156813313 OK ( 0.55 sec) hlsd_5.inp -16.81101156813313 OK ( 0.66 sec) hlsd_6.inp -16.80070757658132 OK ( 0.77 sec) hlsd_7.inp -16.80070757658132 OK ( 0.70 sec) hlsd_8.inp -16.80070757658133 OK ( 0.96 sec) hlsd_9.inp -16.80070757658133 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hirshfeld (230 of 291) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-as (249 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623746 OK ( 0.79 sec) h2o_ot_refine_2.inp -17.09533893327902 OK ( 0.74 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 0.79 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 0.73 sec) o2_ot_refine_1.inp -31.50322326962599 OK ( 1.19 sec) o2_ot_refine_2.inp -31.29867256671334 OK ( 1.17 sec) o2_ot_refine_diis_1.inp -31.68975974949757 OK ( 1.34 sec) o2_ot_refine_diis_2.inp -31.26277230138910 OK ( 1.10 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.08 sec) o2_ot_refine_roks.inp -31.23722653728789 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ot-refine (234 of 291) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sym-3 (250 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137084899 OK ( 4.00 sec) si8_lsd_broy_wc_list.inp 992.1693046202 OK ( 3.93 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824282 OK ( 3.83 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 3.70 sec) c8_kerker.inp -44.11857062837824 OK ( 0.94 sec) c8_pmix.inp -43.56688833744318 OK ( 0.90 sec) c8_pmix_gapw.inp -41.11266625407765 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-6-3 (227 of 291) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/FARMING/regtest-1 (251 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 4.94 sec) H2-vib_tc.inp -5.75148845 OK ( 4.81 sec) H2O-2.inp -17.14619644944913 OK ( 0.82 sec) H2O-3.inp -17.14553123442894 OK ( 0.84 sec) H2O-4.inp -17.14677584577026 OK ( 0.75 sec) ZrO.inp -62.20561057734395 OK ( 0.51 sec) Ar-12.inp -21.04251999575907 OK ( 0.72 sec) Ar-13.inp -21.12624107439710 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-gpw-2-1 (232 of 291) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-2 (252 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.45 sec) pot_input.inp 0.427871243040E-01 OK ( 0.05 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.06 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.06 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.06 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.08 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.08 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.05 sec) gmax.inp -0.108299222629E+01 OK ( 0.08 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.13 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.78 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.00 sec) argon.inp -0.211229963864E+00 OK ( 0.73 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.75 sec) water_1.inp 0.374760458659E-02 OK ( 1.05 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.15 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.15 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.10 sec) water_2.inp 0.268336530288E-02 OK ( 0.86 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-1-1 (237 of 291) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sym-1 (253 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429006540 OK ( 8.40 sec) input_shell.inp -178.836492432541121 OK ( 8.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-shell-pol (239 of 291) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sym-2 (254 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705912359 OK ( 0.75 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912363 OK ( 0.72 sec) H2O-dft-ls-PROOT3.inp -17.031737715859993 OK ( 0.79 sec) H2O-dft-ls-PROOT4.inp -17.031737702677933 OK ( 0.86 sec) H2O-dft-ls-PROOT5.inp -17.031737600352219 OK ( 0.73 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156235 OK ( 0.76 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156235 OK ( 0.86 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156235 OK ( 0.77 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156161 OK ( 0.75 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162673 OK ( 0.72 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912359 OK ( 0.64 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912359 OK ( 0.67 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156235 OK ( 0.78 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156232 OK ( 0.76 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706156235 OK ( 0.64 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706156235 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-dm-ls-scf-4 (236 of 291) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ot-refine-2 (255 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 1.10 sec) H2O-sl.inp -16.68704759379985 OK ( 1.70 sec) H2O-lsd-c.inp -16.68704759379992 OK ( 1.07 sec) H2O-lsd-sl.inp -16.68704759379985 OK ( 1.55 sec) H2O-lsd-c_ic.inp -16.68704759379992 OK ( 1.03 sec) H2O-lsd-sl_ic.inp -16.68704759379985 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hfx-2 (245 of 291) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/NEB/regtest-2 (256 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.33 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.70 sec) H2-rtp.inp -0.90223968349591 OK ( 0.94 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.02 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.93 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-rtp-1 (248 of 291) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nmr-2 (257 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.11 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.84 sec) no-gapw-nics.inp 0.165071E+05 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nmr-3 (246 of 291) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-3-1 (258 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088573 OK ( 2.10 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104150 OK ( 2.54 sec) H2O-hybrid-pbe0.inp -76.31995335312666 OK ( 2.72 sec) H2O-hybrid-b3lyp.inp -76.37338940401851 OK ( 2.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-hybrid-1 (247 of 291) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.80 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.75 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.82 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.81 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 1.00 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 1.83 sec) imp_test_11.inp 0.804574647188983 OK ( 0.01 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 1.750198649929874 OK ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.02 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.02 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.02 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-14 (242 of 291) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-optbas (259 of 291) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-spin-spin-1 (260 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-as h2o.inp -17.12434837130650 OK ( 1.83 sec) be.inp -14.49107600944331 OK ( 7.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-as (249 of 291) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ot-refine-3 (261 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.43 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.36 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/FE/regtest-1 (244 of 291) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sym-5 (262 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.93 sec) farming-2.inp - OK ( 0.94 sec) farming-3.inp - OK ( 0.90 sec) farming-4.inp - OK ( 0.94 sec) farming-5.inp - OK ( 0.94 sec) farming-6.inp - OK ( 0.87 sec) farming-7.inp - OK ( 0.95 sec) farming-8.inp - OK ( 0.89 sec) farming-9.inp - OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/FARMING/regtest-1 (251 of 291) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-9 (263 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845333 OK ( 0.88 sec) opt-1.inp -.46916008E+03 OK ( 3.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-optbas (259 of 291) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mom-1 (264 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.42 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.47 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.41 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.26 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.34 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.27 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.41 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.56 sec) HeH-cdft-5.inp 0.1451730892921 OK ( 0.73 sec) HeH-cdft-6.inp 0.1451730892921 OK ( 0.78 sec) HeH-cdft-7.inp 0.1451730892921 OK ( 0.76 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.26 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-2 (252 of 291) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/TAMC/regtest (265 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.48 sec) HeH-cdft-state-1.inp 0.048406444545 OK ( 1.87 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 1.77 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574730 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-cdft-3-1 (258 of 291) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-13 (266 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.72 sec) ch4-gapw-issc-2.inp 0.1124123675279300E+01 OK ( 0.90 sec) no-gapw-issc-1.inp 0.2411487811224637E+03 OK ( 1.02 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.44 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.80 sec) he-polar-1.inp 0.136258E+02 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-spin-spin-1 (260 of 291) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/NEB/regtest-1 (267 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 6.96 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-nmr-2 (257 of 291) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS (268 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.00 sec) 2gly_DIIS-NEB.inp -2.62726002521106 OK ( 1.14 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460278 OK ( 0.65 sec) 2gly_DIIS-SD-2.inp -1.06490775790880 OK ( 1.28 sec) 2gly_DIIS-DNEB.inp -1.91989337360658 OK ( 1.26 sec) 2gly_DIIS-SM.inp 1.75820641299383 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/NEB/regtest-2 (256 of 291) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-11 (269 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.26 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.10 sec) c_32_bcc.inp - OK ( 0.05 sec) c_32_bcristobalite.inp - OK ( 0.16 sec) c_32_Ca33Ge.inp - OK ( 0.17 sec) c_32_Ca7Ge.inp - OK ( 0.26 sec) c_32_causterite.inp - OK ( 0.19 sec) c_32_cferrite.inp - OK ( 0.70 sec) c_32_Cr23C6.inp - OK ( 0.41 sec) c_32_Cr3Si.inp - OK ( 0.05 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.22 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.15 sec) c_32_F3W3C.inp - OK ( 0.36 sec) c_32_fcc.inp - OK ( 0.08 sec) c_32_ferrite.inp - OK ( 0.12 sec) c_32_fluorite.inp - OK ( 0.22 sec) c_32_Ga4Ni3.inp - OK ( 0.22 sec) c_32_hausterite.inp - OK ( 0.15 sec) c_32_Heusler.inp - OK ( 0.32 sec) c_32_hferrite16.inp - OK ( 0.12 sec) c_32_hferrite54.inp - OK ( 0.20 sec) c_32_La2O3.inp - OK ( 0.07 sec) c_32_NaCl.inp - OK ( 0.16 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.23 sec) c_32_Pt3O4.inp - OK ( 0.07 sec) c_32_Sb2Tl7.inp - OK ( 0.10 sec) c_32_Si34.inp - OK ( 0.25 sec) c_32_Si46.inp - OK ( 0.18 sec) c_32_spinel.inp - OK ( 0.20 sec) c_32_UB12.inp - OK ( 0.21 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.03 sec) c_5_AgAuTe4.inp - OK ( 0.03 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.06 sec) c_5_aSe.inp - OK ( 0.12 sec) c_5_AsGa.inp - OK ( 0.02 sec) c_5_AsK3S4.inp - OK ( 0.08 sec) c_5_Au5Mn2.inp - OK ( 0.04 sec) c_5_AuTe2.inp - OK ( 0.05 sec) c_5_B2Pd5.inp - OK ( 0.05 sec) c_5_bSe.inp - OK ( 0.06 sec) c_5_CdTe.inp - OK ( 0.01 sec) c_5_CeNiC2.inp - OK ( 0.03 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.09 sec) c_5_GeS2.inp - OK ( 0.05 sec) c_5_HgBr2.inp - OK ( 0.02 sec) c_5_KClO3.inp - OK ( 0.03 sec) c_5_NiTi.inp - OK ( 0.03 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.33 sec) c_5_PdSn2.inp - OK ( 0.05 sec) c_5_Pu.inp - OK ( 0.03 sec) c_5_ZrO2.inp - OK ( 0.06 sec) c_7_AgZn.inp - OK ( 0.05 sec) c_7_BiI3.inp - OK ( 0.02 sec) c_7_cubane.inp - OK ( 0.09 sec) c_7_FeTiO3.inp - OK ( 0.05 sec) c_7_PdAl.inp - OK ( 0.13 sec) c_8_AlF3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sym-4 (228 of 291) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/FE/regtest-3 (270 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 0.36 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683762 OK ( 0.40 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232897 OK ( 0.75 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232896 OK ( 0.75 sec) h2o_ot_refine_3.inp -17.08884672065212 OK ( 0.24 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.29 sec) o2_ot_refine_3.inp -31.60858514413050 OK ( 0.44 sec) o2_ot_refine_4.inp -31.58768162895350 OK ( 0.30 sec) h2o_ot_precond_1.inp -16.05766867329443 OK ( 0.14 sec) h2o_ot_precond_2.inp -16.06790080254976 OK ( 0.13 sec) h2o_ot_precond_3.inp -16.02559849783371 OK ( 0.17 sec) h2o_ot_precond_4.inp -15.85782186391534 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ot-refine-3 (261 of 291) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-spgr (271 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/TAMC/regtest dimer.inp -31.336010750122853 OK ( 4.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/TAMC/regtest (265 of 291) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sto (272 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS C.inp -5.33863059845550 OK ( 5.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS (268 of 291) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SWARM/regtest-glbopt-1 (273 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775074 OK ( 1.10 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.04 sec) 2gly_EB-NEB.inp 49.27319370383506 OK ( 1.17 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/NEB/regtest-1 (267 of 291) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-properties/resp (274 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 0.58 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 0.72 sec) h2o_pbe_mom_s2.inp -16.85959056543649 OK ( 0.78 sec) h2o_pbe_mom_s3.inp -16.81975343065703 OK ( 0.68 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 0.90 sec) h2o_pbe_mom_t2.inp -16.87080862224982 OK ( 0.69 sec) h2o_pbe_mom_t3.inp -16.82720533371021 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-mom-1 (264 of 291) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-pao-3 (275 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669215 OK ( 0.24 sec) h2o_ot_chol_diis_1.inp -17.13847256795213 OK ( 0.27 sec) h2o_ot_lwdn_1.inp -17.09607220197871 OK ( 0.29 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.30 sec) o2_ot_chol_1.inp -31.70785812512629 OK ( 0.32 sec) o2_ot_chol_diis_1.inp -31.82229826058806 OK ( 0.36 sec) o2_ot_lwdn_1.inp -31.70373819277469 OK ( 0.37 sec) o2_ot_lwdn_diis_1.inp -31.81621403029271 OK ( 0.43 sec) h2o_ot_precond_2.inp -15.99989407904089 OK ( 0.15 sec) h2o_ot_precond_3.inp -15.99989407904090 OK ( 0.15 sec) h2o_ot_precond_5.inp -15.99918948167221 OK ( 0.12 sec) h2o_ot_precond_6.inp -15.99918948167220 OK ( 0.12 sec) h2o_ot_precond_7.inp -15.97103079420189 OK ( 0.13 sec) h2o_ot_precond_8.inp -15.97103079420188 OK ( 0.14 sec) h2o_ot_precond_10.inp -16.03148125390910 OK ( 0.12 sec) h2o_ot_precond_11.inp -16.03148125390909 OK ( 0.14 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.16 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.22 sec) no_ot_precond_5.inp -24.52785846600640 OK ( 0.25 sec) no_ot_precond_6.inp -24.52785846600641 OK ( 0.25 sec) no_ot_precond_7.inp -24.50843741735971 OK ( 0.26 sec) no_ot_precond_8.inp -24.50843741735971 OK ( 0.22 sec) no_ot_precond_10.inp -24.51330398781535 OK ( 0.19 sec) no_ot_precond_11.inp -24.51330398781535 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-ot-refine-2 (255 of 291) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/DFTB/regtest-debug (276 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.37 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.50 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.22 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.32 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.27 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.27 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-9 (263 of 291) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/optimize_input/regtest-1 (277 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sto H2O_t1.inp -75.65968909943687 OK ( 3.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sto (272 of 291) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-spgr copper.inp 225 OK ( 1.30 sec) quartz.inp 154 OK ( 1.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-spgr (271 of 291) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/FE/regtest-2 (278 of 291) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-lsroks (279 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 5.51 sec) check_ex_14.inp 0.005020140884419 OK ( 0.05 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.06 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-13 (266 of 291) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/NEB/regtest-3 (280 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.27 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.18 sec) LJ10_mincrawl_1.inp -0.28422144E-01 OK ( 1.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SWARM/regtest-glbopt-1 (273 of 291) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-linearscaling (281 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-lsroks O2.inp -31.43642997434277 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-lsroks (279 of 291) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest-3-1 (282 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.23 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.22 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.36 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/DFTB/regtest-debug (276 of 291) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-lrigpw (283 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.14 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/FE/regtest-3 (270 of 291) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-field (284 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760514E+03 OK ( 0.41 sec) driver-restart.inp 0.1076965059321575E+03 OK ( 0.67 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/optimize_input/regtest-1 (277 of 291) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-gauss (285 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.26 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.24 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.21 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.27 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-11 (269 of 291) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-gal19 (286 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/FE/regtest-2 (278 of 291) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-gal21 (287 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097941 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QMMM/QS/regtest-lrigpw (283 of 291) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.60 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.48 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.46 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.45 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-pao-3 (275 of 291) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.55 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/NEB/regtest-3 (280 of 291) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-fftw (288 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.40 sec) CH3OH_periodic.inp 2.456029 OK ( 0.35 sec) graphite.inp -1.073313 OK ( 0.98 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.41 sec) graphite_REPEAT.inp 0.006058 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-properties/resp (274 of 291) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/ATOM/regtest-libxc (289 of 291) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-spgr (290 of 291) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-quip (291 of 291) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-quip (291 of 291) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-field efield.inp - OK ( 0.17 sec) dfield.inp - OK ( 0.10 sec) efield_md.inp 0.374760458659E-02 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-field (284 of 291) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.49 sec) w3-filter.inp -51.14051793253209 OK ( 0.92 sec) w3-filter-2.inp -78.30555080313516 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-linearscaling (281 of 291) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.07 sec) zro_print_atoms.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-spgr (290 of 291) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171477 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-gal19 (286 of 291) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-fftw H2-big-1.inp -28.149134408985855 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-fftw (288 of 291) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.04 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/ATOM/regtest-libxc (289 of 291) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555815 OK ( 0.25 sec) H-0.inp -0.319258384771667 OK ( 0.05 sec) H2-0.inp -0.993280881213762 OK ( 0.12 sec) H2.inp -0.037305167769230 OK ( 0.09 sec) H2O-MNDO.inp -12.913048351744973 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/SE/regtest-3-1 (282 of 291) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-excl-R (241 of 291) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-gal21 test_gal21.inp -2.729695004945925 OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-gal21 (287 of 291) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.03 sec) c_27_CdSb.inp - OK ( 0.04 sec) c_27_Cementite.inp - OK ( 0.09 sec) c_27_CNCl.inp - OK ( 0.03 sec) c_27_Co2Si.inp - OK ( 0.07 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.04 sec) c_27_CuSbS2.inp - OK ( 0.06 sec) c_27_CuTe.inp - OK ( 0.03 sec) c_27_Fe2C.inp - OK ( 0.04 sec) c_27_FeB.inp - OK ( 0.04 sec) c_27_FeS2.inp - OK ( 0.03 sec) c_27_Ga3Pt5.inp - OK ( 0.06 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.02 sec) c_27_HgCl2.inp - OK ( 0.04 sec) c_27_I2.inp - OK ( 0.02 sec) c_27_KCNS.inp - OK ( 0.06 sec) c_27_MgB2C2.inp - OK ( 0.15 sec) c_27_MgB4.inp - OK ( 0.12 sec) c_27_MnP.inp - OK ( 0.03 sec) c_27_MoPt2.inp - OK ( 0.03 sec) c_27_PbCl2.inp - OK ( 0.04 sec) c_27_PtSn4.inp - OK ( 0.03 sec) c_27_ReSi2.inp - OK ( 0.03 sec) c_27_Sb2O3.inp - OK ( 0.05 sec) c_27_Sb2S3.inp - OK ( 0.05 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 ( 0.13 sec) c_27_TiS2.inp - OK ( 0.03 sec) c_27_TlF.inp - OK ( 0.03 sec) c_28_aHg.inp - OK ( 0.02 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.02 sec) c_28_CO.inp - OK ( 0.02 sec) c_28_corundum.inp - OK ( 0.06 sec) c_28_CoU.inp - OK ( 0.03 sec) c_28_CuPt.inp - OK ( 0.02 sec) c_28_Ga4Ni.inp - OK ( 0.08 sec) c_28_NH3.inp - OK ( 0.07 sec) c_28_NiSSb.inp - OK ( 0.03 sec) c_29_Al12W.inp - OK ( 0.05 sec) c_29_aN2.inp - OK ( 0.02 sec) c_29_BC8.inp - OK ( 0.03 sec) c_29_bixbyite.inp - OK ( 0.21 sec) c_29_SC16.inp - OK ( 0.04 sec) c_29_skutterudite.inp - OK ( 0.07 sec) c_2_aPu.inp - OK ( 0.06 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.12 sec) c_31_AsCu3S4.inp - OK ( 0.04 sec) c_31_C3Pu2.inp - OK ( 0.09 sec) c_31_cl16.inp - OK ( 0.04 sec) c_31_Cu5Zn8.inp - OK ( 0.12 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.05 sec) c_31_MgSnCu4.inp - OK ( 0.05 sec) c_31_SiF4.inp - OK ( 0.03 sec) c_31_sulvanite.inp - OK ( 0.03 sec) c_31_zincblende.inp - OK ( 0.04 sec) c_32_Ag2O.inp - OK ( 0.04 sec) c_32_aPo.inp - OK ( 0.02 sec) c_32_aReO3.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sym-3 (250 of 291) done in 34.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-excl-G (243 of 291) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.10 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 ( 0.74 sec) c_10_Bi2Te3.inp - OK ( 0.02 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.04 sec) c_10_caswellsiverite.inp - OK ( 0.03 sec) c_10_Fe7W6.inp - OK ( 0.08 sec) c_10_H3Ho.inp - OK ( 0.13 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.06 sec) c_10_Mo2B5.inp - OK ( 0.07 sec) c_10_omega.inp - OK ( 0.02 sec) c_10_WC.inp - OK ( 0.03 sec) c_12_Al2CdS4.inp - OK ( 0.02 sec) c_12_BPO4.inp - OK ( 0.03 sec) c_13_MoNi4.inp - OK ( 0.05 sec) c_13_PdS.inp - OK ( 0.06 sec) c_13_Te4Ti5.inp - OK ( 0.05 sec) c_14_cristaobalite.inp - OK ( 0.05 sec) c_14_keatite.inp - OK ( 0.14 sec) c_14_ST12.inp - OK ( 0.03 sec) c_15_BaS3.inp - OK ( 0.03 sec) c_15_chalcopyrite.inp - OK ( 0.03 sec) c_15_PZT.inp - OK ( 0.03 sec) c_15_stannite.inp - OK ( 0.04 sec) c_17_Al2Cu.inp - OK ( 0.05 sec) c_17_Al3Ti.inp - OK ( 0.04 sec) c_17_Al3Zr.inp - OK ( 0.04 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.02 sec) c_17_AsCuSiZr.inp - OK ( 0.04 sec) c_17_AuCu.inp - OK ( 0.02 sec) c_17_B50.inp - OK ( 0.29 sec) c_17_bBeO.inp - OK ( 0.07 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.12 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.05 sec) c_17_gCuTi.inp - OK ( 0.03 sec) c_17_HoCoGa5.inp - OK ( 0.03 sec) c_17_In2S3.inp - OK ( 0.08 sec) c_17_In.inp - OK ( 0.02 sec) c_17_Ir3Si.inp - OK ( 0.04 sec) c_17_Mn12Th.inp - OK ( 0.05 sec) c_17_Mn3O4.inp - OK ( 0.06 sec) c_17_MoB.inp - OK ( 0.04 sec) c_17_MoSi2.inp - OK ( 0.03 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.04 sec) c_17_NbP.inp - OK ( 0.03 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sym-1 (253 of 291) done in 32.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.04 sec) c_17_rutile.inp - OK ( 0.06 sec) c_17_sCrFe.inp - OK ( 0.15 sec) c_17_SeTl.inp - OK ( 0.03 sec) c_17_Si2U3.inp - OK ( 0.05 sec) c_17_SiU3.inp - OK ( 0.04 sec) c_17_TCC.inp - OK ( 0.04 sec) c_17_ThH2.inp - OK ( 0.03 sec) c_17_V4Zn5.inp - OK ( 0.07 sec) c_17_zircon.inp - OK ( 0.07 sec) c_1_AsKSe2.inp - OK ( 0.04 sec) c_1_FeS2.inp - OK ( 0.04 sec) c_21_bainite.inp - OK ( 0.05 sec) c_21_bquartz.inp - OK ( 0.06 sec) c_21_CrSi2.inp - OK ( 0.03 sec) c_21_Mg2Ni.inp - OK ( 0.06 sec) c_22_Al5C3N.inp - OK ( 0.10 sec) c_22_bgraphite.inp - OK ( 0.03 sec) c_22_BN.inp - OK ( 0.03 sec) c_22_moissanite4.inp - OK ( 0.06 sec) c_22_moissanite6.inp - OK ( 0.07 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.06 sec) c_23_Fe2P.inp - OK ( 0.05 sec) c_23_KAgCN2.inp - OK ( 0.09 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.04 sec) c_24_AlCCr2.inp - OK ( 0.05 sec) c_24_AlN3Ti4.inp - OK ( 0.08 sec) c_24_AsTi.inp - OK ( 0.06 sec) c_24_BNk.inp - OK ( 0.03 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.03 sec) c_24_CMo.inp - OK ( 0.09 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.05 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.05 sec) c_24_graphite.inp - OK ( 0.06 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 ( 0.07 sec) c_24_lavesC36.inp - OK ( 0.08 sec) c_24_Li3N.inp - OK ( 0.03 sec) c_24_LiBC.inp - OK ( 0.05 sec) c_24_londsalite.inp - OK ( 0.06 sec) c_24_MoS2.inp - OK ( 0.03 sec) c_24_Na3As.inp - OK ( 0.03 sec) c_24_Ni3Sn.inp - OK ( 0.04 sec) c_24_NiAs.inp - OK ( 0.03 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.04 sec) c_24_W2B5.inp - OK ( 0.07 sec) c_25_AgAuSe.inp - OK ( 0.03 sec) c_25_AlPS4.inp - OK ( 0.03 sec) c_25_BaS3.inp - OK ( 0.03 sec) c_27_aIrV.inp - OK ( 0.02 sec) c_27_aNp.inp - OK ( 0.03 sec) c_27_aS.inp - OK ( 0.06 sec) c_27_aU.inp - OK ( 0.01 sec) c_27_bP.inp - OK ( 0.02 sec) c_27_C3Cr7.inp - OK ( 0.14 sec) c_27_CaCl2.inp - OK ( 0.02 sec) c_27_CaTiO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sym-2 (254 of 291) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/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/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/Fist/regtest-gauss (285 of 291) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.04 sec) c_8_Fe2P.inp - OK ( 0.05 sec) c_8_gSe.inp - OK ( 0.01 sec) c_8_Ni3S2.inp - OK ( 0.03 sec) c_9_LiNbO3.inp - OK ( 0.04 sec) c_9_moissanite.inp - OK ( 0.04 sec) c_9_NiS.inp - OK ( 0.04 sec) c_s24_CrCl3.inp - OK ( 0.06 sec) G_C1.inp - OK ( 0.01 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.01 sec) G_C3h.inp - OK ( 0.01 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 ( 0.01 sec) G_C4v.inp - OK ( 0.01 sec) G_C5h.inp - OK ( 0.01 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 ( 0.02 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.02 sec) G_C8.inp - OK ( 0.02 sec) G_C8v.inp - OK ( 0.01 sec) G_Ci.inp - OK ( 0.01 sec) G_Cinfv.inp - OK ( 0.01 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.01 sec) G_D2.inp - OK ( 0.01 sec) G_D3d.inp - OK ( 0.01 sec) G_D3h.inp - OK ( 0.01 sec) G_D3.inp - OK ( 0.01 sec) G_D4d.inp - OK ( 0.01 sec) G_D4h.inp - OK ( 0.01 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.01 sec) G_D5h.inp - OK ( 0.01 sec) G_D5.inp - OK ( 0.01 sec) G_D6d.inp - OK ( 0.01 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.01 sec) G_D7d.inp - OK ( 0.01 sec) G_D7h.inp - OK ( 0.01 sec) G_D7.inp - OK ( 0.01 sec) G_D8d.inp - OK ( 0.01 sec) G_D8h.inp - OK ( 0.01 sec) G_D8.inp - OK ( 0.01 sec) G_Dinfh.inp - OK ( 0.01 sec) G_Ih.inp - OK ( 0.01 sec) G_I.inp - OK ( 0.04 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.01 sec) G_O.inp - OK ( 0.01 sec) G_S4.inp - OK ( 0.01 sec) G_S6.inp - OK ( 0.01 sec) G_S8.inp - OK ( 0.01 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.01 sec) G_T.inp - OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/tests/QS/regtest-sym-5 (262 of 291) done in 30.00 sec awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/status/REGTEST_TASK_RESULT-QS-regtest-ri-rpa (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/status/REGTEST_TASK_RESULT-QS-regtest-ri-rpa (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/status/REGTEST_TASK_RESULT-QS-regtest-ri-rpa (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/status/REGTEST_TASK_RESULT-QS-regtest-ri-rpa (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/status/REGTEST_TASK_RESULT-xTB-regtest-3 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/status/REGTEST_TASK_RESULT-xTB-regtest-3 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/status/REGTEST_TASK_RESULT-xTB-regtest-3 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/status/REGTEST_TASK_RESULT-xTB-regtest-3 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/status/REGTEST_TASK_RESULT-xTB-regtest-4 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/status/REGTEST_TASK_RESULT-xTB-regtest-4 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/status/REGTEST_TASK_RESULT-xTB-regtest-4 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/status/REGTEST_TASK_RESULT-xTB-regtest-4 (No such file or directory) -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-53-04 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=76.41, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=25.820399999999985, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=17.267199999999995, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=11.977999999999998, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=8.482000000000003, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.26, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3547 Total number of tests 3547 GREPME 0 0 3547 0 3547 X Summary: correct: 3547 / 3547; 14min Status: OK -------------------------------------------------------------------------- Regtest took 843.00 seconds. -------------------------------------------------------------------------- Mon Oct 25 20:07:06 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-10-25 20:07:06+00:00