StartDate: 2021-07-28 21:08:11+00:00 CpuId: 32x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm CommitSHA: e62d1b4cda6999c32b7e3ad885b05b8538aca548 CommitTime: 2021-07-28 21:51:55 +0200 CommitAuthor: Ole Schütt CommitSubject: Offload: Add timing ranges and mem_info 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-64619e9-buildargs-68b329d Sending build context to Docker daemon 73.73kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> e429d070e110 Step 3/9 : WORKDIR /workspace ---> Running in a7ccef452f67 Removing intermediate container a7ccef452f67 ---> 91ecbbeeb510 Step 4/9 : COPY ./scripts/install_basics.sh . ---> ccb7364f241f Step 5/9 : RUN ./install_basics.sh ---> Running in eab41521237f 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 ... 14724 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 eab41521237f ---> c32e6eb29ccc Step 6/9 : COPY ./scripts/install_regtest.sh . ---> 063fdfab19e1 Step 7/9 : RUN ./install_regtest.sh local ssmp ---> Running in 6cd12c6b7371 './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 6cd12c6b7371 ---> 21297263b007 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 9c67ce285d39 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"] ---> Running in 4db3349eb695 Removing intermediate container 4db3349eb695 ---> fc2d54246ad5 Successfully built fc2d54246ad5 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-ssmp-arch-b51:gittree-731eb6e-buildargs-25c0550 Pushing image cp2k-ssmp... done. #################### Running Image cp2k-ssmp #################### ========== Fetching Git Commit ========== CommitSHA: e62d1b4cda6999c32b7e3ad885b05b8538aca548 CommitTime: 2021-07-28 21:51:55 +0200 CommitAuthor: Ole Schütt CommitSubject: Offload: Add timing ranges and mem_info ========== 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 Wed Jul 28 21:22:12 UTC 2021 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 1 OMP_NUM_THREADS = 2 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: e62d1b4cda6999c32b7e3ad885b05b8538aca548 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr: 46cd0928465ee6bf21d82e5aac0a1970dcb54501 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 CommitTime: 2021-07-28 21:51:55 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: Offload: Add timing ranges and mem_info --------------------------- 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-10.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-10.2.0/bin/g++ AR = ar -r FC = /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gfortran LD = /opt/cp2k-toolchain/install/gcc-10.2.0/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-5.1.5/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/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 $(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-5.1.5/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/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) # 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-5.1.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.5/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.1/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_mpi -lfftw3 -lfftw3_omp -lopenblas -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gfortran --version GNU Fortran (GCC) 10.2.0 Copyright (C) 2020 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (ssmp) =========== /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gcc --version gcc (GCC) 10.2.0 Copyright (C) 2020 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (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: 2.1.0 (2020-12-09) ---------------------------- 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-2021-07-28_21-22-12/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 (0x00007ffdd4b2c000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f32582eb000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f32582c8000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.10/lib/libopenblas.so.0 (0x00007f3257726000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libstdc++.so.6 (0x00007f3257551000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgfortran.so.5 (0x00007f3257298000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f3257149000) libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 (0x00007f325711b000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgomp.so.1 (0x00007f32570da000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgcc_s.so.1 (0x00007f32570c0000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libquadmath.so.0 (0x00007f3257077000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f3256e85000) /lib64/ld-linux-x86-64.so.2 (0x00007f32582f9000) -------------------------------------------------------------------------- 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-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 SIRIUS/regtest-1 : missing required feature : sirius 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-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping QS/regtest-elpa-2 : 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-2021-07-28_21-22-12/test/UNIT/parallel_rng_types_unittest (1 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/UNIT/parallel_rng_types_unittest (1 of 264) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/test/UNIT/memory_utilities_unittest (2 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/UNIT/memory_utilities_unittest (2 of 264) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/test/UNIT/libcp2k_unittest (3 of 264) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/test/UNIT/grid_unittest (4 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/LIBTEST/libvori (5 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/LIBTEST/libbqb (6 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/xTB/regtest-5 (7 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/UNIT/libcp2k_unittest (3 of 264) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/UNIT/grid_unittest grid_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/UNIT/grid_unittest (4 of 264) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Pimd/regtest-1 (8 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Pimd/regtest-2 (9 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-pao-2 (10 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-embed (11 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-rpa-cubic-scaling (12 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-kp-2 (13 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-admm-gapw (14 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/DFTB/regtest-scc-2 (15 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-p-efield (16 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-debug-1 (17 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-debug-2 (18 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-4 (19 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-pod (20 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/LIBTEST/libvori test_01.inp - OK ( 10.91 sec) test_02.inp - OK ( 18.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/LIBTEST/libvori (5 of 264) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-2-3 (21 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/LIBTEST/libbqb test_01.inp - OK ( 35.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/LIBTEST/libbqb (6 of 264) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/DFTB/regtest-scc (22 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331279610E+02 OK ( 30.69 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 29.51 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 12.23 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 13.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-debug-2 (18 of 264) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-xastdp (23 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212970 OK ( 10.78 sec) helium-pbe-4A.inp -5.08059541365534 OK ( 14.69 sec) helium-pbe-5A.inp -5.08297666385515 OK ( 7.49 sec) ethylene-pbe-4A.inp -26.56120428945604 OK ( 14.12 sec) furane-pbe-4A.inp -80.83277823390651 OK ( 40.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-pod (20 of 264) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hfx (24 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 8.89 sec) h2o_polar.inp 0.164538039002E+02 OK ( 11.68 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 5.38 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 7.19 sec) h2o_gga.inp 0.163373158130E+02 OK ( 25.58 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 29.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-debug-1 (17 of 264) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-diag (25 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.73 sec) base2.inp -4.08611630192434 OK ( 3.78 sec) base3.inp -4.08519715577319 OK ( 7.38 sec) str1.inp -4.08612900850098 OK ( 7.04 sec) str2.inp -32.67544573650540 OK ( 40.86 sec) str3.inp -4.08521550626913 OK ( 35.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/DFTB/regtest-scc-2 (15 of 264) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-rel (26 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918436 OK ( 6.62 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918429 OK ( 6.57 sec) CH3-BP-CAUCHY.inp -7.34857884918434 OK ( 7.26 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959372 OK ( 4.30 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 10.16 sec) H2O-ADMMP-OPTX.inp -16.84585714177486 OK ( 2.66 sec) O2-triplet-ADMMS.inp -31.32005439266881 OK ( 23.01 sec) MD-1.inp -8.05212222518184 OK ( 17.87 sec) H2-geo-ALL.inp -1.15560300364938 OK ( 12.57 sec) MD-2-ALL.inp -8.05318571883497 OK ( 12.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-admm-gapw (14 of 264) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-debug-3 (27 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860949 OK ( 1.67 sec) H2O-field-gopt-lsd.inp -16.84348812829899 OK ( 3.58 sec) H2O-field.inp -15.90320150373303 OK ( 0.55 sec) H2O-field-lsd.inp -15.92914916395202 OK ( 0.95 sec) HF-field.inp -24.70767796237111 OK ( 4.34 sec) HF-field-gopt.inp -24.70292863028885 OK ( 11.79 sec) HF-field-debug.inp - OK ( 22.22 sec) HF-dfilter-debug.inp - OK ( 14.18 sec) HF-dfield-gopt.inp -24.70417205608725 OK ( 8.37 sec) HF-dfield.inp -24.70404339826423 OK ( 3.88 sec) HF-dfield-debug.inp - OK ( 20.81 sec) HF-loc-field.inp -24.70412191165756 OK ( 4.40 sec) HF-loc-field-gopt.inp -24.72100063320897 OK ( 12.51 sec) HF-loc-field-debug.inp - OK ( 10.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-p-efield (16 of 264) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gw2x (28 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 3.32 sec) hcn_ts_r.inp 0.0841824083 OK ( 3.54 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.17 sec) hcn_ts_fix_e.inp -0.0641024078 OK ( 6.76 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 6.43 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 7.04 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 6.70 sec) hcn_md.inp -16.50121471895422 OK ( 4.85 sec) hcn_meta_coord.inp -16.65113632013799 OK ( 5.43 sec) hcn_meta_chaincoord.inp -16.64019903493699 OK ( 5.03 sec) hcn_meta_chaincoord_kind.inp -16.64019903493688 OK ( 5.31 sec) H2O_meta_pop.inp -17.15519746569634 OK ( 4.26 sec) H2O_meta_langevin.inp -17.16840566850786 OK ( 6.87 sec) Au13ico_mtd.inp -433.32355790138399 OK ( 12.46 sec) Au12_rmsd_AB_mtd.inp -397.79481882170518 OK ( 8.51 sec) Au12_rmsd_A_mtd.inp -397.77606915972484 OK ( 8.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-2-3 (21 of 264) done in 108.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846594997 OK ( 4.14 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104840161196 OK ( 5.11 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932268145 OK ( 3.30 sec) Cubic_RPA_CH3.inp -7.414901056475014 OK ( 7.68 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386950580 OK ( 4.34 sec) RPA_kpoints_H2O.inp -17.384612021186559 OK ( 28.71 sec) RPA_kpoints_H2O_batched.inp -17.384612021323562 OK ( 67.05 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519584 OK ( 12.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-rpa-cubic-scaling (12 of 264) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ls-rtp (29 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-admm-qps (30 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 0.90 sec) H2O-6.inp -17.14603641519601 OK ( 0.38 sec) H2-geo-1.inp -0.58531808516556 OK ( 0.58 sec) H2-geo-2.inp -1.12365243716354 OK ( 1.63 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.42 sec) H2-geo-4.inp -1.09108573600834 OK ( 4.99 sec) H2-geo-5.inp -1.15154865139494 OK ( 13.60 sec) Cu.inp -64.51883502594853 OK ( 0.95 sec) H2O-debug-1.inp -8.12084591824420 OK ( 2.04 sec) H2O-debug-2.inp -16.00183627257293 OK ( 0.79 sec) H2O-debug-3.inp -15.74262975093195 OK ( 0.67 sec) H2O-debug-4.inp -15.74262975093195 OK ( 0.65 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 4.92 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 10.92 sec) H2O-debug-7.inp -34.01122049555036 OK ( 9.48 sec) C2H4-meta.inp -14.34735860769573 OK ( 0.78 sec) test-pdb.inp -115.77996962516337 OK ( 2.16 sec) H2O+SC.inp - OK ( 1.59 sec) spin_restraint.inp -4.63868802466670 OK ( 2.32 sec) H2O-meta_g.inp -17.16168353866057 OK ( 3.84 sec) H2O-meta_hydro.inp -77.65379785769163 OK ( 4.04 sec) H2O-7.inp -17.14737299451045 OK ( 1.27 sec) H2O_wavelet_free.inp -16.59417144640717 OK ( 1.17 sec) H2O_wavelet_free2.inp -16.58217277110944 OK ( 1.10 sec) H2O_wavelet_XZ.inp -16.58705134722981 OK ( 0.98 sec) NO2-EFG-1.inp 0.2895206349780288E+00 OK ( 0.76 sec) H2O-8.inp -16.99998002342145 OK ( 0.83 sec) H2O-9.inp -17.16151288984376 OK ( 5.79 sec) H.inp -0.40345508311902 OK ( 0.85 sec) basis_none_1.inp -17.10569678759877 OK ( 11.41 sec) basis_none_2.inp -17.11076726695872 OK ( 8.28 sec) cell-1.inp -21.0495583581 OK ( 0.73 sec) cell-2.inp -21.0496558677 OK ( 0.67 sec) He3_multi_ddapc.inp -7.33496693609220 OK ( 1.18 sec) N.inp -9.66927782045849 OK ( 0.59 sec) N_notfixedMM.inp -9.66080047890001 OK ( 0.61 sec) h2o-otdiag.inp -17.09951347030636 OK ( 2.17 sec) h2o-diag.inp -16.10105776251690 OK ( 0.33 sec) h2o-diag-sub.inp -17.10796281427774 OK ( 0.67 sec) h2o-otdiag-lsd.inp -12.43939517338371 OK ( 1.93 sec) H2O-extpot.inp -17.140002715569011 OK ( 4.46 sec) H-extpot.inp 0.367583149161543 OK ( 2.23 sec) H2O-analytic_vee.inp -17.165089831918653 OK ( 6.84 sec) H2O-read_cube.inp -17.165069594404663 OK ( 2.39 sec) 2H2O_meta_welltemp.inp -34.16302155139751 OK ( 2.21 sec) ND3_meta_welltemp.inp -11.80921591725154 OK ( 1.21 sec) H2O-gapw.inp -17.13880431623733 OK ( 1.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-4 (19 of 264) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/ATOM/regtest-pseudo (31 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812329226 OK ( 0.91 sec) H2O_pao_exp.inp -17.202700832968358 OK ( 7.29 sec) H2O_pao_fock.inp -17.202700809208721 OK ( 16.44 sec) H2O_pao_rotinv.inp -17.202692125281896 OK ( 42.30 sec) H2O_pao_eq_prim.inp -17.202700829854848 OK ( 0.71 sec) H2O_pao_gth.inp -17.202684748186986 OK ( 17.38 sec) H2O_pao_exp_cluster.inp -17.202700830167238 OK ( 0.81 sec) H2O_pao_exp_cluster_sp.inp -17.202699732381475 OK ( 0.62 sec) H2O_pao_exp_sp.inp -17.202700725810459 OK ( 0.53 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 16.29 sec) H2O_pao_exp_hybrid.inp -17.202700830087164 OK ( 3.37 sec) H2O_pao_fock_hybrid.inp -17.202700806801555 OK ( 5.58 sec) H2O_pao_rotinv_hybrid.inp -17.202694072021750 OK ( 15.31 sec) H2O_pao_gth_hybrid.inp -17.202681595947642 OK ( 2.11 sec) H2O_ref2.inp -17.202822380856798 OK ( 1.28 sec) H2O_pao_rotinv_restart.inp -17.202811345623957 OK ( 1.30 sec) H2O_pao_check_grad.inp - OK ( 8.84 sec) H2O_pao_mixing.inp -17.204697953018261 OK ( 9.87 sec) H2O_pao_minimal.inp -17.140031230471727 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-pao-2 (10 of 264) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-7-1 (32 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.22 sec) ch2o-2.inp -5.75087368892707 OK ( 0.13 sec) ch2o-3.inp -5.75463060809440 OK ( 0.31 sec) H+.inp 0.23499952945092 OK ( 0.61 sec) ch2o-4.inp -5.75087369849485 OK ( 0.35 sec) ch2o-5.inp -5.75463063389099 OK ( 0.88 sec) ch2o.inp -5.75087391751537 OK ( 0.11 sec) ch2o-r.inp -5.75087391754637 OK ( 0.10 sec) ch2o-p.inp -5.75087391754637 OK ( 0.10 sec) co.inp -5.04980895105759 OK ( 0.05 sec) h2o-1.inp -130.55701160134768 OK ( 3.00 sec) h2o-2.inp -130.54671457542992 OK ( 2.23 sec) h2o-3.inp -130.53135445145830 OK ( 2.27 sec) h2o-4.inp -130.55701202522684 OK ( 2.90 sec) h2o.inp -130.41378131485681 OK ( 1.07 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.89 sec) ch2o-ot1.inp -5.75817760657270 OK ( 0.20 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.13 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.17 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.18 sec) ch2o-ot6.inp -5.72519022607777 OK ( 0.11 sec) h2o-5.inp -130.55701160134768 OK ( 3.56 sec) test-lsd.inp -5.75878702495206 OK ( 0.60 sec) fa_atprop.inp -5.75463073188987 OK ( 0.29 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.11 sec) h2o_atprop.inp -130.55609411129319 OK ( 8.84 sec) h2o_md.inp -130.43511524968483 OK ( 6.37 sec) h2o_emd.inp -4.06522754234820 OK ( 2.57 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.75 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 2.99 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.89 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.83 sec) h2o_disp1.inp -130.41378131485681 OK ( 1.45 sec) h2o_disp2.inp -130.75835613183955 OK ( 1.33 sec) h2o_disp3.inp -130.76542984866674 OK ( 5.81 sec) h2o-6.inp -131.25337252595793 OK ( 6.49 sec) h2o-7.inp -131.26536755467666 OK ( 7.81 sec) h2o-atprop1.inp -130.77763634728407 OK ( 9.98 sec) h2o-atprop2.inp -131.68099550861822 OK ( 8.05 sec) h2o-atprop3.inp -131.33465894123006 OK ( 6.47 sec) c_kp1.inp -13.76936383448729 OK ( 7.16 sec) c_kp2.inp -13.76786043591555 OK ( 6.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/DFTB/regtest-scc (22 of 264) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/SE/regtest-force-mixing (33 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941182E+02 OK ( 30.62 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 31.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-debug-3 (27 of 264) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-8 (34 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-rel h2o-1.inp -75.93975427734833 OK ( 4.31 sec) h2o-2.inp -75.93978939364645 OK ( 3.90 sec) h2o-3.inp -75.94409355438317 OK ( 14.12 sec) h2o-4.inp -75.95928403987824 OK ( 15.05 sec) h2o-5.inp -75.51398967156949 OK ( 13.55 sec) Hg_rel.inp -19596.66535609127095 OK ( 20.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-rel (26 of 264) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/xTB/regtest-1 (35 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385555255 OK ( 13.06 sec) H2O_H2_pbe_mp2.inp -18.317851247002750 OK ( 18.88 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682814597 OK ( 6.54 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805935217 OK ( 43.70 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711922 OK ( 5.75 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558191 OK ( 6.48 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 13.02 sec) H2O_H2_pbe_grid.inp -18.324624975505831 OK ( 12.93 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387298 OK ( 5.65 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378218 OK ( 6.05 sec) H_H_given_embed.inp -0.490806789474798 OK ( 1.66 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016766126 OK ( 18.16 sec) H2O_H2_pbe_FAB.inp -18.382658543409633 OK ( 15.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-embed (11 of 264) done in 176.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ot (36 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846816 OK ( 1.37 sec) He2-cdft-diag-1.inp -4.526329437291809 OK ( 1.96 sec) He2-cdft-diag-2.inp -4.526329530761158 OK ( 1.95 sec) He2-mixed-cdft-diag-1.inp 444.493157682008 OK ( 0.93 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 0.98 sec) He2-mixed-cdft-diag-3.inp 444.493471275985 OK ( 0.77 sec) He2-mixed-cdft-diag-5.inp 444.493471275985 OK ( 1.00 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 1.00 sec) He2-mixed-cdft-diag-7.inp 535.869873289155 OK ( 0.99 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112463437 OK ( 1.53 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417613142 OK ( 1.70 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790120759 OK ( 1.08 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520250 OK ( 12.21 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492503 OK ( 11.14 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075431321 OK ( 15.39 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177510 OK ( 12.74 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401381 OK ( 6.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-diag (25 of 264) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mp2-grad (37 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071196 OK ( 30.30 sec) ice.inp -46.31849039724643 OK ( 9.94 sec) ice2.inp -46.30633640910420 OK ( 26.88 sec) Ru_geo.inp -7.01246011343713 OK ( 18.96 sec) ef_stress1.inp - OK ( 24.38 sec) ef_stress2.inp - OK ( 2.86 sec) ef_stress3.inp - OK ( 62.57 sec) ef_stress4.inp - OK ( 3.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/xTB/regtest-5 (7 of 264) done in 184.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-plus_u (38 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 1.32 sec) Ne-LDA-e_range.inp 829.640328 OK ( 0.97 sec) H2O-B3LYP-full.inp 519.822873 OK ( 5.91 sec) H2O-B3LYP-full-restart.inp - OK ( 1.16 sec) CO-PBE0.inp 519.471902 OK ( 4.97 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 11.23 sec) H2O-32-ot_solver.inp 500.422869 OK ( 15.20 sec) Ne-pbc-truncated.inp 890.773794 OK ( 3.77 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 4.86 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 3.09 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 3.36 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 3.91 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 16.59 sec) CH3-PBE-uks.inp 265.243341 OK ( 13.11 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 2.25 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 2.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-xastdp (23 of 264) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-3 (39 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 28.35 sec) Ar_2.inp -1055.79170847233036 OK ( 2.48 sec) Ar_3.inp -1055.30526447111038 OK ( 2.26 sec) Al_1_4.inp -8.27931596571892 OK ( 22.16 sec) H_sym.inp - OK ( 0.96 sec) cc1.inp -45.64761389790406 OK ( 27.69 sec) cc2.inp -46.03625569798451 OK ( 28.90 sec) C_bs.inp -11.26359819446578 OK ( 1.69 sec) C_band1.inp -45.08915810850806 OK ( 8.53 sec) C_band2.inp -45.08915810850808 OK ( 9.58 sec) C_band3.inp -45.08903830921192 OK ( 13.28 sec) ccn1.inp 12.8455 OK ( 7.71 sec) ccn2.inp 12.8456 OK ( 11.03 sec) ccn3.inp 3.7586 OK ( 4.42 sec) ccn4.inp 3.7586 OK ( 6.48 sec) cc2_lri.inp -55.63725191616835 OK ( 16.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-kp-2 (13 of 264) done in 202.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ps-implicit-1-3 (40 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 7.56 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 7.40 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 6.29 sec) O2-HF-uks.inp 524.866496 OK ( 2.60 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 20.62 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 3.08 sec) Ne-pbc-truncated.inp 919.922795 OK ( 3.70 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 7.01 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 11.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gw2x (28 of 264) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ec (41 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089181 OK ( 1.64 sec) H2O-hfx-2.inp -75.88215405089181 OK ( 1.45 sec) H2O-hfx-3.inp -75.90339016479585 OK ( 1.44 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 4.75 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 4.40 sec) H2O_pw.inp -3.7204188635 OK ( 3.48 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.27 sec) H2O_pw_b.inp -1.9046706475 OK ( 2.62 sec) 4H2O-disk.inp -301.75610704463219 OK ( 5.26 sec) 4H2O-mix-disk-ram.inp -301.75610704463111 OK ( 5.40 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463196 OK ( 12.68 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 14.45 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 9.62 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 9.90 sec) H2O-hfx-atprop.inp -16.95511512921416 OK ( 1.96 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 9.01 sec) H2O-hfx-ls-rtp.inp -16.83980778496808 OK ( 4.70 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496808 OK ( 4.11 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 8.67 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 10.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hfx (24 of 264) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ps-implicit-2-2 (42 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055964 OK ( 3.46 sec) H2O-ls-emd-ewindow.inp 0.05293807927568 OK ( 2.47 sec) H2O-ls-emd-ngs.inp -17.02550719537815 OK ( 1.22 sec) H2O-ls-rtp-bch.inp -17.08907706662020 OK ( 1.38 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 2.33 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 0.70 sec) H2O-ls-emd-scf-restart.inp -17.08906866055964 OK ( 0.92 sec) H2O-ls-emd-mcweeny.inp -17.08906866055968 OK ( 2.90 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336614 OK ( 1.07 sec) emd-KG.inp -18.11820168769548 OK ( 1.92 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.88 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.75 sec) H2O-ls-emd-mixing.inp -17.08894042536444 OK ( 5.44 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816964 OK ( 49.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ls-rtp (29 of 264) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-rtp-3 (43 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083891067 OK ( 8.52 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083377857 OK ( 24.73 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 2.47 sec) H2O-ADMMS.inp -16.85334183947309 OK ( 3.58 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905324 OK ( 25.30 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257228 OK ( 33.62 sec) O2-triplett-ADMMS.inp -31.21968910673555 OK ( 6.09 sec) H2O-ADMMS-OPTX.inp -16.85655784132827 OK ( 3.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-admm-qps (30 of 264) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-pao-1 (44 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227495 OK ( 11.04 sec) C-HF-q4-semi.inp 7.4532330545 OK ( 7.48 sec) C-rsPBE-q4-semi.inp 7.3738760096 OK ( 8.11 sec) C-rsPBE-q4-num.inp 7.3738759440 OK ( 2.79 sec) C-rsPBE-q4-num-herm.inp 7.3738759918 OK ( 2.23 sec) H-B3LYP-q1.inp 2.5428633749 OK ( 8.86 sec) O-B97-q6.inp 30.4819188211 OK ( 9.60 sec) O-PBE0-q6.inp 2038.8601536351 OK ( 6.09 sec) O_KG.inp 0.9385716531E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.06 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.26 sec) C_nlcc_3.inp 21.5235579441 OK ( 5.82 sec) C_nlcc_4.inp 1463.2273467464 OK ( 17.57 sec) upf1.inp -5.352864657647 OK ( 0.51 sec) upf2.inp -5.363886120382 OK ( 0.38 sec) ecp1.inp -5.362932801635 OK ( 0.06 sec) ecp2.inp -5.362932801635 OK ( 0.06 sec) ecp3.inp -14.882766372377 OK ( 0.07 sec) C_basis1.inp -37.747721651890 OK ( 0.20 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.26 sec) C_grb.inp -5.360945665362 OK ( 0.54 sec) C_grb2.inp -5.360945665362 OK ( 0.38 sec) Li_NLCC.inp 0.5527955347 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/ATOM/regtest-pseudo (31 of 264) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-1 (45 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 0.90 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.32 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.76 sec) ch2o_smear.inp -7.19650182424154 OK ( 1.55 sec) tmol.inp -41.90853885813244 OK ( 0.47 sec) h2.inp -1.03458111733093 OK ( 0.24 sec) h2_kab.inp -0.99816595710837 OK ( 0.25 sec) h2o-md.inp -185.14802701162756 OK ( 10.93 sec) h2o_str.inp -5.76547341028039 OK ( 3.65 sec) h2o-atprop.inp -185.16704903779581 OK ( 13.30 sec) h2o-atprop0.inp -187.45499307089048 OK ( 2.09 sec) si_geo.inp -14.55678348978412 OK ( 2.44 sec) si_kp.inp -14.75431646565682 OK ( 25.16 sec) h2o_dimer.inp -11.54506384130837 OK ( 0.90 sec) ghost.inp -1.03458109975585 OK ( 0.18 sec) ghost_md.inp -2.07200772435656 OK ( 0.72 sec) fhpot.inp -2.07119932523668 OK ( 5.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/xTB/regtest-1 (35 of 264) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ps-implicit-2-1 (46 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 1.73 sec) H2O-rks-otcg.inp 0.00810424619732 OK ( 2.42 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 2.06 sec) H2O-uks-otcg.inp 0.00708256744763 OK ( 3.36 sec) H2O-rks-diag-mulliken.inp 0.04016461029713 OK ( 2.06 sec) H2O-rks-otcg-mulliken.inp 0.04016161491161 OK ( 5.12 sec) H2O-uks-diag-mulliken.inp 0.04340509184236 OK ( 1.94 sec) H2O-uks-otcg-mulliken.inp 0.04340807378154 OK ( 7.77 sec) H2O-rks-diag-lowdin.inp 0.07674874415138 OK ( 0.90 sec) H2O-rks-otcg-lowdin.inp 0.07674870925125 OK ( 0.42 sec) H2O-uks-diag-lowdin.inp 0.08364867485442 OK ( 1.26 sec) H2O-uks-otcg-lowdin.inp 0.08365011953182 OK ( 1.48 sec) H2O-rks-u_ramping.inp 0.04016157906777 OK ( 5.96 sec) H2O-uks-u_ramping.inp 0.04016672564166 OK ( 8.65 sec) H2O-rks-u_ramping_reset.inp 0.04016030370147 OK ( 7.03 sec) H2O-uks-u_ramping_reset.inp 0.04016518520442 OK ( 11.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-plus_u (38 of 264) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-as-1 (47 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159455318 OK ( 9.82 sec) H2O_grad_gpw.inp -16.990049377862508 OK ( 11.26 sec) H2_H2_no_freeHFX.inp -2.307711033963860 OK ( 5.82 sec) O2_dyn.inp -31.519148246527116 OK ( 7.39 sec) O2_dyn_mme.inp 0.50585576 OK ( 11.17 sec) CH_dyn_screen.inp -5.700371305303650 OK ( 10.62 sec) MOM_MP2_geoopt.inp -13.969021698020002 OK ( 10.86 sec) H2O_MD_mme.inp -17.056807611794618 OK ( 16.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mp2-grad (37 of 264) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/xTB/regtest-2 (48 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.39 sec) C2H4.inp -13.40449179131760 OK ( 1.56 sec) He2_ddapc_constraint.inp -5.12409717641087 OK ( 1.66 sec) He2_ddapc_constraint-2.inp -45.93918909386448 OK ( 1.75 sec) He2_ddapc_constraint-3.inp -6.83736408075599 OK ( 2.40 sec) He2_none.inp -5.14307655580281 OK ( 1.14 sec) He2_none_full_all.inp -5.14633419449013 OK ( 2.04 sec) He2_none_full_single.inp -5.14635296460524 OK ( 1.77 sec) He2_none_full_inverse.inp -5.14635321434732 OK ( 2.07 sec) He2_lumos.inp - OK ( 6.08 sec) H2O-geo-ot-evals.inp -16.79779859561349 OK ( 0.90 sec) H2O-geo-ot-mols.inp -33.56384349082023 OK ( 1.70 sec) H2O-geo-ot-pdos.inp -17.11010057083337 OK ( 3.10 sec) H2O-geo-pdos.inp -17.11090886162135 OK ( 2.49 sec) H2O-geo-pdos_comp.inp -17.11090886166299 OK ( 4.42 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083334 OK ( 5.25 sec) H2O-geo-pdos_comp_list.inp -17.11090886166298 OK ( 4.13 sec) H2O-geo-ot-lumo-all.inp -17.08951226957504 OK ( 3.42 sec) sic_ddapc_rt.inp -13.49756236388079 OK ( 1.00 sec) He2_ddapc_constraint-4.inp -5.11306984458350 OK ( 1.95 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 8.51 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 4.88 sec) sic_energy.inp -16.68885651353142 OK ( 0.43 sec) C2H4-elf.inp -13.40989428421623 OK ( 1.26 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.21 sec) He_a_xz.inp -2.79892418663782 OK ( 0.21 sec) He_a_yz.inp -2.79892418663782 OK ( 0.15 sec) He_a_xy.inp -2.79892418663782 OK ( 0.19 sec) He_a_x.inp -2.79892988624904 OK ( 0.18 sec) He_a_y.inp -2.79892988624904 OK ( 0.23 sec) He_a_z.inp -2.79892988624904 OK ( 0.25 sec) H2O-geo-dos-1.inp -17.11090886164503 OK ( 2.67 sec) H2O-geo-dos-2.inp -17.11090886164504 OK ( 2.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ot (36 of 264) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-12 (49 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 42.67 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 49.81 sec) w512_pint_nose.inp 9.5780711530209057 OK ( 2.35 sec) w512_pint_gle.inp -3.5646497002021591 OK ( 2.97 sec) w512_pint_pile.inp 3.1079980573530244 OK ( 4.82 sec) w512_pint_piglet.inp 218.99114652708664 OK ( 31.23 sec) w512_pint_qtb_fp0.inp 3.1097152626534306 OK ( 6.17 sec) w512_pint_qtb_fp1.inp 3.1102704018038407 OK ( 5.01 sec) w512_pint_qtb_fp1-1.restart 3.1548759203863668 OK ( 5.53 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.54 sec) he32_density.inp -2.1415575929544192E-005 OK ( 5.01 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 24.42 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 9.95 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 24.50 sec) water-in-helium-striding.inp 9.2149634888322923E-002 OK ( 25.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Pimd/regtest-2 (9 of 264) done in 265.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-kg (50 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 79.79 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 17.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/SE/regtest-force-mixing (33 of 264) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ri-rpa (51 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153523 OK ( 1.24 sec) H2_H2O_ec.inp -18.464108628179222 OK ( 2.40 sec) H2_H2O_ecprim.inp -18.407102543305772 OK ( 1.99 sec) 2H2O_ecmao.inp -34.083890171069186 OK ( 8.50 sec) 2H2O_ecmao2.inp -34.502439004052718 OK ( 33.65 sec) H2O_ec.inp -17.262953794247267 OK ( 1.60 sec) HF_ec_dipole.inp -24.891706036835370 OK ( 4.46 sec) HF_ec_field.inp -24.890870603139472 OK ( 4.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ec (41 of 264) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nmr-uks-1 (52 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012414 OK ( 15.11 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 13.59 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739783 OK ( 1.98 sec) Ar_spatial_dep_dielec.inp -33.08869360710989 OK ( 9.23 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 33.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ps-implicit-1-3 (40 of 264) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-libxc (53 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.73 sec) H+.TI.inp 0.01842623370778 OK ( 0.58 sec) He2H-.inp -0.64219584509881 OK ( 0.40 sec) H+-bloechl.inp 0.01842328533385 OK ( 0.41 sec) He2H-bloechl-md.inp -0.53855807719596 OK ( 0.81 sec) He2H-bloechl.inp -0.33998448719905 OK ( 0.43 sec) H2O-bloechl.inp -17.15579833528775 OK ( 2.25 sec) H2O-bloechl-Spl.inp -17.15578542650509 OK ( 2.64 sec) H2O-bloechl-restraint.inp -17.14839328266740 OK ( 2.82 sec) CN.inp 0.751382 OK ( 0.46 sec) rsgrid-dist-1.inp -1.71460241033636 OK ( 2.15 sec) 2H2O_bsse.inp -0.000221 OK ( 1.08 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.84 sec) 3H2O_bsse.inp -1.271011 OK ( 2.61 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 1.86 sec) OH-H2O-bsse.inp -0.112213 OK ( 4.30 sec) H2O-langevin-1.inp -17.14549194468290 OK ( 0.67 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 0.68 sec) H2O-ref-1.inp -17.14023455320297 OK ( 1.06 sec) H2O-ref-2.inp -17.14023455845739 OK ( 0.69 sec) H2O-ata.inp -17.14619644944912 OK ( 0.84 sec) CN-lowdin.inp 1.000000 OK ( 0.47 sec) H-ROKS.inp -0.47437344093798 OK ( 0.66 sec) N-ROKS.inp -9.72861898224370 OK ( 0.72 sec) O2-ROKS.inp -31.86289250218324 OK ( 2.40 sec) H+solv1.inp -0.10460403923650 OK ( 2.01 sec) H2O-solv.inp -14.76967241543252 OK ( 1.77 sec) H2O-solv2.inp -14.76967241543250 OK ( 1.80 sec) H2O-xc_none.inp -13.34544293762804 OK ( 1.46 sec) dynamics.inp -15.53408184305369 OK ( 0.38 sec) CH3OH.inp - OK ( 0.44 sec) rsgrid-dist-2.inp -17.15330028606829 OK ( 1.55 sec) rsgrid-dist-3.inp -16.47649111001127 OK ( 1.90 sec) dynamics-2.inp -17.19699427513621 OK ( 1.90 sec) ghost_overlap.inp -17.10554013359498 OK ( 1.48 sec) ghost_overlap_vdw.inp -17.10561530430226 OK ( 1.63 sec) NO2-mulliken.inp 1.000000 OK ( 2.04 sec) NO2-lowdin.inp 1.000000 OK ( 2.15 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053505 OK ( 0.62 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 5.40 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577857 OK ( 13.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-3 (39 of 264) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest-3-2 (54 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886796 OK ( 23.19 sec) H2O_mixed_periodic_planar.inp -17.23057683721451 OK ( 27.55 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192380 OK ( 15.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ps-implicit-2-2 (42 of 264) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gw-cubic (55 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718459 OK ( 4.23 sec) wfn_mix_1.inp -16.04727317022340 OK ( 2.08 sec) wfn_mix_2.inp -17.19408422718460 OK ( 8.31 sec) wfn_mix_loc-0.inp -17.18852591875706 OK ( 6.03 sec) wfn_mix_loc-1.inp -16.86459883778662 OK ( 2.78 sec) wfn_mix_loc_mark-0.inp -17.18852591875707 OK ( 5.38 sec) wfn_mix_loc_mark-1.inp -16.75084004876600 OK ( 1.82 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.18 sec) H2O-delta-01.inp -16.81088193411485 OK ( 9.96 sec) H2O-delta-02.inp -17.17819891050900 OK ( 4.97 sec) H2O-delta-03.inp -16.81088185881687 OK ( 11.05 sec) H2O-delta-04.inp -17.17819854564585 OK ( 5.18 sec) H2O_added_mos_emd.inp -17.16616425765392 OK ( 2.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-rtp-3 (43 of 264) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-xc (56 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.97 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.98 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.20 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.05 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.83 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.82 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.31 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.32 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.13 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.36 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.33 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.80 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.15 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.75 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.65 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.86 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.11 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.89 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.15 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.25 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 1.95 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 1.89 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 2.98 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.87 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.89 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.63 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.82 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.31 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.09 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.38 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.09 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.11 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.28 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.51 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.22 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.76 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.68 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.31 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.39 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.88 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 8.98 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.54 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.35 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.97 sec) UO2-4x4x4-core-shell-debug.inp 0.000013900565 OK ( 1.85 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.01 sec) UO2-4x4x4-autofit.inp -948.240950200266525 OK ( 1.11 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.15 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.36 sec) UO2-2x2x2-coord-0.inp -77.461096471996370 OK ( 0.17 sec) UO2-2x2x2-coord-1.inp -77.461096471996427 OK ( 0.17 sec) UO2-2x2x2-coord-2.inp -77.461096471996456 OK ( 0.19 sec) UO2-2x2x2-coord-3.inp -77.461096471996456 OK ( 0.20 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420373 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-7-1 (32 of 264) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-almo-2 (57 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 0.44 sec) si8_broy_stm.inp -30.92831595126395 OK ( 3.08 sec) si8_broy_wc.inp 1902.3459976819 OK ( 2.41 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 2.94 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 2.57 sec) si8_broy_dav_t300.inp -30.97124289407368 OK ( 3.73 sec) si8_broy_dav_t300_r.inp -31.06536104796963 OK ( 5.11 sec) si8_broy_dav_t5000_r.inp -31.15851464203473 OK ( 3.44 sec) si8_broy_dav_t300_lsd.inp -30.97300207097200 OK ( 6.53 sec) si8_broy_std_md.inp -31.06548770703511 OK ( 7.92 sec) si8_broy_dav_md.inp -31.07283550686666 OK ( 7.60 sec) si8_broy_davsparse_md.inp -31.06607603274072 OK ( 8.27 sec) si8_broy_ch.inp -30.95911274385515 OK ( 6.36 sec) mao_1.inp -34.30168601758714 OK ( 8.63 sec) mao_2.inp -34.30168601758689 OK ( 9.27 sec) mao_3.inp -34.30168601758685 OK ( 10.27 sec) mao_4.inp -16.76483187199728 OK ( 11.07 sec) mao_5.inp -17.15424637321071 OK ( 3.14 sec) local_energy.inp -34.30165995965507 OK ( 3.52 sec) local_stress.inp -31.06560242697215 OK ( 12.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-8 (34 of 264) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest-2-2 (58 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.12 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.20 sec) h2o_pint_qs_nve.inp -17.137404051037045 OK ( 8.60 sec) h2o_pint_qs_nose.inp -17.129537082566618 OK ( 8.51 sec) h2o_pint_qs_nose_restart.inp -17.129536882619860 OK ( 7.87 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.15 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.17 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.17 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.17 sec) he32_only.inp -2.1415575929544192E-005 OK ( 54.09 sec) he32_only_restart.inp -1.4377236656991897E-005 OK ( 45.94 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 46.18 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 49.38 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 49.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Pimd/regtest-1 (8 of 264) done in 306.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-kp-1 (59 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.84 sec) H2O-field-gopt-lsd.inp -5.76960970095175 OK ( 2.75 sec) H2O-field.inp - OK ( 7.33 sec) H2O-field-lsd.inp -5.76948986131182 OK ( 0.79 sec) HF-field.inp -5.62817044142138 OK ( 1.58 sec) HF-field-gopt.inp -5.66007154659989 OK ( 0.94 sec) HF-field-debug.inp - OK ( 9.28 sec) HF-dfilter-debug.inp - OK ( 4.83 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 1.91 sec) HF-dfield.inp -5.66099020966660 OK ( 0.80 sec) HF-dfield-debug.inp - OK ( 4.84 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.15 sec) HF-loc-field-gopt.inp -5.66976248284741 OK ( 1.05 sec) HF-loc-field-debug.inp - OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/xTB/regtest-2 (48 of 264) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ri-rpa-axk (60 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916434 OK ( 0.98 sec) H2_pao_exp.inp -1.160920889695207 OK ( 10.55 sec) H2_pao_fock.inp -1.160920879048910 OK ( 9.00 sec) H2_pao_rotinv.inp -1.160920882475737 OK ( 2.70 sec) H2_pao_gth.inp -1.160920853948759 OK ( 6.38 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.60 sec) H2_pao_exp_checkgrad.inp - OK ( 1.62 sec) H2_pao_fock_checkgrad.inp - OK ( 2.25 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.91 sec) H2_pao_gth_checkgrad.inp - OK ( 6.04 sec) H2_pao_fock_checkforces.inp - OK ( 3.12 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.21 sec) H2O_hybrid_ML.inp -17.187378917465470 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-pao-1 (44 of 264) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gapw-1 (61 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205328872 OK ( 0.25 sec) H2O-qmmm-gauss-1.inp -16.70851092184133 OK ( 4.86 sec) H2O-qmmm-gauss-2.inp -16.86188849951851 OK ( 0.62 sec) H2O-qmmm-gauss-3.inp -16.83342020737122 OK ( 0.86 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.47 sec) H2O-qmmm-gauss-5.inp -16.86188849951851 OK ( 0.66 sec) H2O-qmmm-gauss-6.inp -16.78375982393304 OK ( 0.68 sec) H2O-qmmm-gauss-7.inp -16.89896479548538 OK ( 0.70 sec) H2O-qmmm-gauss-8.inp -16.87501328403042 OK ( 0.59 sec) H2O-qmmm-gauss-9.inp -16.69361998788293 OK ( 0.60 sec) H2O-qmmm-gauss-10.inp -16.76034008277385 OK ( 0.53 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.96 sec) H2O-qmmm-gauss-12.inp -16.85836829399368 OK ( 0.65 sec) H2O-qmmm-gauss-13.inp -16.67363982385491 OK ( 1.47 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.11 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 2.95 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.71 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.22 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.22 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.26 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.18 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134873 OK ( 12.08 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620361092 OK ( 17.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-1 (45 of 264) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hfx-wfn-fitting (62 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681176E+03 OK ( 4.93 sec) O2-UKS-NMR-2.inp 0.681793E+03 OK ( 6.10 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 5.84 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.07 sec) O2-UKS-NMR-5.inp 0.681849E+03 OK ( 5.20 sec) O2-UKS-NMR-6.inp 0.681851E+03 OK ( 6.41 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 5.62 sec) O2-UKS-NMR-8.inp 0.681849E+03 OK ( 5.54 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 6.12 sec) O2-UKS-NMR-10.inp 0.681055E+03 OK ( 5.90 sec) O2-UKS-NMR-11.inp 0.681804E+03 OK ( 5.40 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 5.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nmr-uks-1 (52 of 264) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-lvlshift (63 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672848 OK ( 35.86 sec) H2plus2_implicit_md.inp -0.480570779548885 OK ( 22.56 sec) Hplus_dbl_cstr_md.inp -0.240556884153806 OK ( 11.18 sec) H2O_dbl_cstr_otcg.inp -17.21985837788629 OK ( 13.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ps-implicit-2-1 (46 of 264) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gapw (64 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/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 ( 1.32 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.13 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.10 sec) water_massive.inp -0.643671130284E+01 OK ( 0.95 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.38 sec) acn-3.inp - OK ( 0.95 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.16 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.13 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.19 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.15 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.75 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.42 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.66 sec) test_pair.inp -0.138093943980071 OK ( 0.06 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 0.99 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.27 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.15 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.29 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.13 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.17 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.38 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.30 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.24 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.12 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.47 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.32 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.33 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.34 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.47 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.15 sec) interface.inp -0.582242994901E+00 OK ( 0.11 sec) interface-2.inp - OK ( 0.07 sec) mfi_geo.inp 0.1229559807 OK ( 0.68 sec) mfi_geo2.inp 0.0119785072 OK ( 0.87 sec) mfi_geo3.inp 0.0000039863 OK ( 1.64 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.76 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.88 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.66 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.79 sec) argon_opt_cell.inp -0.1961398235 OK ( 6.28 sec) argon_opt_cell_ks.inp -0.1951728407 OK ( 4.88 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.22 sec) Si_tersoff.inp -4.9278652447 OK ( 1.86 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.54 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.53 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.11 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.11 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-2021-07-28_21-22-12/tests/Fist/regtest-12 (49 of 264) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/SE/regtest (65 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743445 OK ( 2.35 sec) H2O-3.inp -23.374149178307924 OK ( 7.67 sec) N3-rp_colvar.inp -270.215634431172816 OK ( 9.64 sec) Periclase.inp -44.998481897026522 OK ( 2.38 sec) Periclase_2.inp -42.823082229037482 OK ( 5.66 sec) H2O-MNDO-KDSOd.inp -351.37908064005387 OK ( 2.22 sec) LM-KSDO.inp -5270.28169316245658 OK ( 4.26 sec) LM-KSDO-D.inp -5270.37710158077516 OK ( 7.25 sec) SiO2.inp -2190.75485603265452 OK ( 9.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest-3-2 (54 of 264) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hfx-periodic (66 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376200 OK ( 7.25 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244144 OK ( 6.30 sec) RI_RPA_CH3.inp -7.415612316029163 OK ( 9.08 sec) RI_RPA_H2O_SYRK.inp -17.145691221376193 OK ( 7.46 sec) RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 2.76 sec) RI_RPA_H2O_minimax.inp -17.145691263471377 OK ( 7.57 sec) RI_RPA_H2O_PBE0.inp -17.122863632433692 OK ( 8.36 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055689 OK ( 9.89 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745416 OK ( 3.47 sec) RI_RPA_H2O_svd.inp -17.145632690184986 OK ( 7.26 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845611 OK ( 6.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ri-rpa (51 of 264) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-tddfpt-stda (67 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-kg H2_MD.inp -3.154884337523620 OK ( 12.76 sec) H2_MD-2.inp -3.154887848978939 OK ( 9.71 sec) H2_MD-3.inp -2.128219670618698 OK ( 6.35 sec) H2-libxc.inp -3.045353063882908 OK ( 0.49 sec) H2-libxc-ot.inp -3.045353063674070 OK ( 1.92 sec) H2-libxc-diag.inp -3.045353063886811 OK ( 0.92 sec) geo-phase-1.inp -2.229629395228731 OK ( 13.90 sec) geo-phase-2.inp - OK ( 0.13 sec) H2_KG-1.inp -3.085715087444293 OK ( 0.61 sec) H2_KG-2.inp -3.226998414635585 OK ( 3.13 sec) H2_H2O-xcLC.inp -18.143825548681001 OK ( 1.09 sec) H2_H2O-xcLLP.inp -18.143534965542070 OK ( 1.09 sec) H2_H2O-xcPW86.inp -18.143043341041842 OK ( 0.93 sec) H2_H2O-xcPW91.inp -18.142668217740216 OK ( 1.00 sec) H2_H2O-xcT92.inp -18.143724635395102 OK ( 1.08 sec) H2_H2O_ks.inp -18.130229623675394 OK ( 2.12 sec) H2_H2O_lsks.inp -18.130225855669188 OK ( 1.68 sec) H2-none.inp -3.359680077120323 OK ( 1.52 sec) H2_H2O-vdW.inp -18.149003391709389 OK ( 1.05 sec) H2_H2O-lri.inp 0.00011458 OK ( 5.05 sec) H2_H2O-kglri.inp -18.315742972295400 OK ( 5.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-kg (50 of 264) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-opt (68 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581142 OK ( 3.82 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470401 OK ( 3.46 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455456 OK ( 3.24 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474714 OK ( 7.00 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581141 OK ( 3.40 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446074744 OK ( 8.23 sec) H2O-hybrid-cam-lda0.inp -76.47215215214945 OK ( 2.92 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455846 OK ( 6.51 sec) H2O-tpssx_libxc.inp -33.88300963208589 OK ( 2.46 sec) diamond_br89_libxc_uks.inp -11.06630465114327 OK ( 13.17 sec) diamond_br89_libxc.inp -11.06581270880656 OK ( 9.49 sec) H2O-tpss_lsd.inp -34.34060245665998 OK ( 6.51 sec) H2O-old_interface.inp -76.34479499905676 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-libxc (53 of 264) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nmr-6 (69 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405794853 OK ( 25.98 sec) RPA_AXK_H2O_svd.inp -17.230359322892443 OK ( 25.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ri-rpa-axk (60 of 264) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-1 (70 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488247082 OK ( 2.57 sec) ZrF2-PM6.inp -986.05934590961499 OK ( 0.53 sec) Hg_cat.inp -17.60873200000000 OK ( 0.12 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 ( 0.03 sec) Fe2.inp -841.18110698087821 OK ( 0.13 sec) FeC.inp -545.05816363206463 OK ( 0.10 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.15 sec) FeH_7cat.inp -144.32569270051400 OK ( 0.14 sec) FeH_8cat.inp -46.77363824958221 OK ( 0.14 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348173 OK ( 2.44 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488247082 OK ( 2.39 sec) CH3Cl2.inp -675.24590158166973 OK ( 1.11 sec) c2h5cl.inp -567.95662868872841 OK ( 10.50 sec) sio2.inp -655.26147156432012 OK ( 3.71 sec) stp1.inp -1789.84713338782581 OK ( 0.17 sec) stp2.inp -1866.80999960499935 OK ( 0.23 sec) stp3.inp -1830.57737362865350 OK ( 0.20 sec) stp4.inp -1855.59205973407438 OK ( 0.17 sec) stp6.inp -1789.84713338782581 OK ( 0.14 sec) scan_zn_1w_cp2k.inp -282.31129947389400 OK ( 2.24 sec) zn_1w_debug.inp -329.29454943655401 OK ( 11.32 sec) H2O-32.inp -10178.11028409491155 OK ( 5.83 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983725 OK ( 0.28 sec) 2h2o_disp1.inp -649.05174548613763 OK ( 0.14 sec) 2h2o_disp2.inp -649.05174548613763 OK ( 0.18 sec) 2h2o_disp3.inp -649.14047694571320 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest-2-2 (58 of 264) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gapw-4 (71 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 4.29 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 4.48 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 5.13 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 6.01 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 7.86 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005356233 OK ( 5.21 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644221185 OK ( 4.79 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 10.44 sec) G0W0_OH_PBE.inp 11.80 OK ( 9.47 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.27 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 9.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gw-cubic (55 of 264) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/MC/regtest (72 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 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 ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.02 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.02 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195058 OK ( 11.27 sec) 3H2_PBE.inp -0.79527067237622 OK ( 18.15 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 11.32 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 18.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-xc (56 of 264) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ri-mp2 (73 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gapw-1 CO.inp -110.24233125201471 OK ( 0.33 sec) CO_xastphh.inp -100.25171072116630 OK ( 0.48 sec) CO_xastphh_r.inp -90.51322995242315 OK ( 1.07 sec) CO_xastpfh.inp -79.09997117400185 OK ( 1.35 sec) CH3SH_xastpfh_overlap.inp -430.51912534155161 OK ( 13.35 sec) CH3SH_xastpfh_list.inp -430.51907934798265 OK ( 3.95 sec) c8_pmix_gapw_all.inp -302.63376739633429 OK ( 6.08 sec) c8_pmix_gapw_all_xashh.inp -297.77088288760046 OK ( 5.24 sec) c8_broy_gapw_all.inp -303.76231051465811 OK ( 1.14 sec) c8_broy_gapw_all_xashh.inp -296.95066303779936 OK ( 13.65 sec) CO_xastpfh_gsot.inp -79.09997113686501 OK ( 2.11 sec) CO_xastpflex.inp -104.77564814878664 OK ( 5.15 sec) CO_xastpflex_c0.3l0.7.inp -96.35045102406909 OK ( 1.05 sec) CO_xastpflex_c0.3.inp -96.24333752598427 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gapw-1 (61 of 264) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-negf-fft (74 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947359 OK ( 3.26 sec) h2_gapw_2-2.inp 4.08762365 OK ( 3.63 sec) h2_gapw_2-3.inp -1.12703481947359 OK ( 3.88 sec) h2_gapw_2-3.inp 6.34129968 OK ( 3.89 sec) h2_gapw_2-4.inp -1.12703481947359 OK ( 4.54 sec) h2_gapw_2-4.inp 10.57997133 OK ( 4.62 sec) h2_gapw_pp_2-2.inp -1.12609343153655 OK ( 3.73 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 3.35 sec) h2_gapw_pp_2-3.inp -1.12609343153655 OK ( 3.66 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 3.67 sec) h2_gapw_pp_2-4.inp -1.12609343153655 OK ( 4.35 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 4.57 sec) h2_gpw_pp_2-2.inp -1.12622646044782 OK ( 3.44 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 2.81 sec) h2_gpw_pp_2-3.inp -1.12622646044782 OK ( 3.51 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 3.78 sec) h2_gpw_pp_2-4.inp -1.12622646044782 OK ( 4.21 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 3.91 sec) h2o_gapw_2-2.inp -76.01197041050622 OK ( 4.20 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 4.34 sec) ch2_gapw_2-3.inp -38.91914381184125 OK ( 8.04 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 8.22 sec) ch2_gapw_pp_2-3.inp -6.51646227467061 OK ( 7.76 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 9.00 sec) ch2_gpw_pp_2-3.inp -6.51682932586246 OK ( 7.12 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 7.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-as-1 (47 of 264) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dft-vdw-corr-3 (75 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649567525 OK ( 3.98 sec) almo-no-deloc.inp -137.557304847844136 OK ( 3.20 sec) s-almo-no-deloc.inp -376.101217035250784 OK ( 5.63 sec) s-almo-no-deloc-odd-ne.inp -115.255611340437454 OK ( 5.93 sec) FH-chain.inp -98.108319996509024 OK ( 3.61 sec) ion-pair.inp -115.006279639491794 OK ( 36.27 sec) LiF.inp -127.539319485668287 OK ( 12.12 sec) zero-electron-frag.inp -98.728605260076478 OK ( 6.32 sec) matrix-iterate.inp -127.379124535159917 OK ( 14.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-almo-2 (57 of 264) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-admm-4 (76 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223698 OK ( 7.87 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 8.02 sec) c2h2-gpw-off.inp -12.47387109223698 OK ( 7.68 sec) c2h2-gpw-off.inp 0.261219 OK ( 7.51 sec) c2h2-gpw-reduce.inp -12.47387109223698 OK ( 7.32 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 7.55 sec) c2h2-gpw-restore.inp -12.47387109223698 OK ( 7.27 sec) c2h2-gpw-restore.inp 0.261219 OK ( 7.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-lvlshift (63 of 264) done in 66.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414045 OK ( 0.63 sec) H2O-gapw-all.inp -75.88129901177523 OK ( 0.73 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.30 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.38 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.34 sec) H2O-gapwxc-gth.inp -17.16421780562358 OK ( 1.52 sec) H2S-gapw.inp -11.26886317831781 OK ( 0.59 sec) HF_gapw_all_LB.inp -98.78814781391894 OK ( 0.59 sec) OF_gapw_all_lsd_LB.inp -174.10093735008530 OK ( 1.94 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.36 sec) He2-all.inp -5.00398521082517 OK ( 0.65 sec) He2-all-md.inp -5.02915069972232 OK ( 2.37 sec) H2O-gapw-gth-pvh.inp -17.16034506414045 OK ( 0.58 sec) H2O-gapw-all_noortho.inp -75.88145710711734 OK ( 0.90 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.40 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.44 sec) Be_GAPW.inp -14.78558413889364 OK ( 0.49 sec) Na_atom.inp -154.80563563671672 OK ( 3.11 sec) h2o_dist.inp -17.10541211310300 OK ( 1.70 sec) H2S-gapw-gop.inp -11.25667348799484 OK ( 1.48 sec) H2S-gapw-ot.inp -11.03318649928671 OK ( 0.65 sec) H2S-gapw-gop-ot.inp -11.25777225805330 OK ( 1.63 sec) xrd.inp - OK ( 1.09 sec) HF_gapw_TPSS.inp -100.48684877597246 OK ( 27.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gapw (64 of 264) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/xTB/regtest-debug (77 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-1-4 (78 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 4.92 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 11.48 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 2.84 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.23 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.27 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.16 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 4.19 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 1.82 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 2.71 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 3.10 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.65 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 2.86 sec) water_xTB.inp 0.185374E+00 OK ( 8.16 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 7.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-tddfpt-stda (67 of 264) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-negf (79 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501114 OK ( 2.43 sec) H2O-trunc-auto.inp -75.99943504501110 OK ( 2.81 sec) H2O-coul-0.inp -76.02314790926951 OK ( 1.82 sec) H2O-trunc-auto-md.inp -0.752385976544E+02 OK ( 4.63 sec) CH3-trunc-auto.inp -39.13005530688503 OK ( 3.45 sec) CH3-trunc-1.inp -39.36116309767807 OK ( 3.65 sec) CH3-trunc-auto-md.inp -0.387264301815E+02 OK ( 6.75 sec) CH3-coul-0.inp -39.39910229689124 OK ( 3.22 sec) h2o-respa.inp -76.02310918725006 OK ( 16.57 sec) h2o-respa_restart.inp -76.02267217094064 OK ( 11.45 sec) H2O-id-auto.inp -88.00800458675097 OK ( 1.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hfx-periodic (66 of 264) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hfx-ri (80 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071323 OK ( 10.58 sec) CH3-PBE0.inp -7.36936246287973 OK ( 6.54 sec) CH3-PBE0_TC.inp -7.35880126707149 OK ( 19.32 sec) CH4-HSE06.inp -8.07752172778780 OK ( 6.83 sec) CH4-HSE06_2.inp -8.07752172778780 OK ( 6.76 sec) CH4-HSE06_TC_2.inp -8.07752172778780 OK ( 11.10 sec) CH4-rsLDA.inp -8.48091146595429 OK ( 9.02 sec) CH4-PBE0.inp -8.07859057522749 OK ( 5.20 sec) CH4-PBE0_TC.inp -8.06493647354297 OK ( 11.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hfx-wfn-fitting (62 of 264) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-almo-md (81 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.48 sec) mol.inp -0.713831957463E+02 OK ( 18.24 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.16 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 ( 0.06 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.17 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.00 sec) water_3_full.inp -12.8190719912 OK ( 0.74 sec) water_3_full_num.inp -12.8190719693 OK ( 0.66 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.55 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.66 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.76 sec) zwitt.inp -0.336338875788E+02 OK ( 3.61 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 6.59 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.96 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 6.39 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 7.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/SE/regtest (65 of 264) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-tddfpt-2 (82 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 42.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-negf-fft (74 of 264) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest-2-1 (83 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.06 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.27 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 1.98 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.23 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.73 sec) no-gapw-1.inp 0.239535E+04 OK ( 4.27 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.96 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.36 sec) no-gapw-4.inp 0.329469E+03 OK ( 3.80 sec) no-gapw-5.inp 0.163575E+05 OK ( 1.53 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.68 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.31 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 4.05 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 4.57 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 1.92 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.86 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.35 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.02 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.18 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.54 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.49 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nmr-6 (69 of 264) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-lrigpw-2 (84 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gapw-4 CO.inp -111.98853660284676 OK ( 0.55 sec) CO_xastpxfh.inp -92.34078808086254 OK ( 1.53 sec) CO_xastpxfh_locall.inp -92.76703520816098 OK ( 2.26 sec) CO_xastpxfh_150Ry.inp -92.84739365620365 OK ( 2.94 sec) CO_xastpxfh_pdos.inp -92.34078808086277 OK ( 2.27 sec) H2O_gpw.inp -17.10774257570814 OK ( 2.54 sec) Ne-BP.inp -128.04346037104071 OK ( 1.60 sec) H2O_gpw_full_gapw.inp -17.10774257570846 OK ( 2.64 sec) H2O_Onopaw.inp -17.10774257570871 OK ( 2.62 sec) H2O_allnopaw.inp -16.14000416638462 OK ( 9.27 sec) H2O_Hnopaw_pp.inp -14.67461500143817 OK ( 0.35 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.25 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.54 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.57 sec) H2O_Onopaw_gop.inp -17.10699808931145 OK ( 2.58 sec) Fe.inp -1169.32261586004438 OK ( 0.66 sec) H2O_constant_extpot_GAPW.inp -17.15693243216040 OK ( 3.33 sec) H2O_uniform_efield_GAPW.inp -17.15696477358603 OK ( 6.26 sec) O2_xas_beta_spin.inp -20.79715367779691 OK ( 4.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gapw-4 (71 of 264) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-pao-4 (85 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877447 OK ( 9.43 sec) RI_MP2_H2O_MME.inp -17.054236987683794 OK ( 3.01 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834592 OK ( 7.16 sec) RI_MP2_CH3.inp -7.284101370683137 OK ( 5.00 sec) opt_basis_O_ext_init.inp -0.09704622641480 OK ( 7.40 sec) opt_basis_O_auto_gen.inp -0.09700205392206 OK ( 9.74 sec) opt_basis_O_num_func.inp -0.09706605469041 OK ( 7.59 sec) RI_MP2_CH3_auto.inp -7.283986189880404 OK ( 4.83 sec) RI_MP2_H2O_svd.inp -17.049450979835918 OK ( 3.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ri-mp2 (73 of 264) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest-3-4 (86 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.95 sec) MC_QS_restart.inp -51.34909000 OK ( 2.34 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.24 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.34 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.01 sec) canonical.inp 0.55333815 OK ( 0.14 sec) canonical_bias.inp 0.38566238 OK ( 0.58 sec) virial.inp -.723498E+03 OK ( 0.61 sec) hmc.inp -2.49775342 OK ( 17.62 sec) MC_QS_cluster.inp -123.50714373283500 OK ( 33.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/MC/regtest (72 of 264) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-pol (87 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543710 OK ( 0.45 sec) geo_opt_cg_2pnt.inp -35.282422123859661 OK ( 0.49 sec) geo_opt_cg_fit.inp -35.282422125840000 OK ( 0.73 sec) geo_opt_cg_gold.inp -35.282422125930829 OK ( 0.87 sec) geo_opt_lbfgs.inp -35.282422125160863 OK ( 0.23 sec) cell_opt_direct_bfgs.inp -35.644084205321604 OK ( 0.54 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340789 OK ( 0.82 sec) cell_opt_direct_cg_gold.inp -35.644084195146775 OK ( 2.57 sec) cell_opt_direct_lbfgs.inp -35.644084204133769 OK ( 0.38 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653798 OK ( 2.68 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152061822 OK ( 1.69 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203935989 OK ( 4.07 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203463080 OK ( 3.33 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084199885917 OK ( 1.27 sec) cs_geo_opt_bfgs.inp -34.165775691655028 OK ( 0.43 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242007 OK ( 0.40 sec) cs_geo_opt_cg_fit.inp -34.165775838192310 OK ( 1.40 sec) cs_geo_opt_cg_gold.inp -34.165775835825670 OK ( 1.33 sec) cs_geo_opt_lbfgs.inp -34.165775670048333 OK ( 0.21 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233434 OK ( 0.65 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 0.73 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868573802 OK ( 2.21 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212128 OK ( 0.29 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767926 OK ( 1.32 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395701591264 OK ( 1.04 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859434183 OK ( 2.21 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395861671988 OK ( 1.62 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395830272145 OK ( 1.14 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266355 OK ( 0.47 sec) cell_sym_cubic.inp -129.122479140308513 OK ( 2.39 sec) cell_sym_hexagonal.inp -129.052065335701428 OK ( 2.37 sec) cell_sym_monoclinic.inp -129.286370328890598 OK ( 2.86 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702736099 OK ( 2.40 sec) cell_sym_none.inp -129.286370315758006 OK ( 2.52 sec) cell_sym_orthorhombic.inp -129.286369452965516 OK ( 2.31 sec) cell_sym_rhombohedral.inp -129.034371050826422 OK ( 1.80 sec) cell_sym_tetragonal_ab.inp -129.236924487270898 OK ( 2.29 sec) cell_sym_tetragonal_ac.inp -129.221951283520582 OK ( 2.46 sec) cell_sym_tetragonal_bc.inp -129.123186086826706 OK ( 2.33 sec) cell_sym_tetragonal.inp -129.236924508806652 OK ( 2.33 sec) cell_sym_triclinic.inp -129.286370331355499 OK ( 2.80 sec) cell_opt_constraint_none.inp -1210.562919202641297 OK ( 1.22 sec) cell_opt_constraint_xy.inp -1210.460826328196617 OK ( 1.35 sec) cell_opt_constraint_z.inp -1210.524637046955604 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-opt (68 of 264) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nmr-4 (88 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.44 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.38 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 0.91 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 4.87 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.32 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.04 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 1.14 sec) ch3br_nonbond.inp -11.78062802267187 OK ( 0.21 sec) ch3br_atprop_nonbond.inp -11.78101985876921 OK ( 25.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/xTB/regtest-debug (77 of 264) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gw (89 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-negf li_chain.inp - OK ( 39.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-negf (79 of 264) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ps-implicit-1-1 (90 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-kp-1 c_1.inp -45.10384660417730 OK ( 8.58 sec) c_2.inp -45.68042106170542 OK ( 17.78 sec) c_3.inp -45.66762356227688 OK ( 10.57 sec) c_4.inp -45.66762356227685 OK ( 10.31 sec) c_5.inp -46.02680478900025 OK ( 7.05 sec) c_6.inp -45.65758013574264 OK ( 6.27 sec) c_gapw.inp -302.06260708591583 OK ( 12.69 sec) c_gapwxc.inp -45.66746891470720 OK ( 11.34 sec) cn_1.inp -49.27303752714582 OK ( 14.72 sec) c_dos.inp -45.65699752126651 OK ( 39.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-kp-1 (59 of 264) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mp2-stress (91 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395060 OK ( 0.61 sec) NO2_lsd.inp -41.80953286582597 OK ( 1.72 sec) Ar-2.inp -21.04944231395060 OK ( 0.64 sec) Ar-3.inp -21.04610871679242 OK ( 0.37 sec) H2O_tddfpt.inp - OK ( 2.90 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 6.70 sec) Ar-4.inp -21.02354170107191 OK ( 1.03 sec) Ar-5.inp -20.99356122928005 OK ( 0.53 sec) pyridine.inp -57.88808976772816 OK ( 1.49 sec) Ar-12.inp -20.98454527375587 OK ( 0.13 sec) Ar-6.inp -63.10192148105190 OK ( 0.38 sec) Ar-7.inp -63.10192148105187 OK ( 0.35 sec) Ar-8.inp -63.10192148105187 OK ( 0.39 sec) Ar-9.inp -63.29915444324032 OK ( 0.64 sec) Ar-10.inp -63.29916456439324 OK ( 0.59 sec) Ar-11.inp -63.29916456439325 OK ( 0.61 sec) Ar-13.inp -21.19887770475345 OK ( 1.28 sec) K2.inp -0.37652979317666 OK ( 1.06 sec) H2.inp -1.06345574964568 OK ( 0.26 sec) H2O-geoopt.inp -17.15265559026891 OK ( 1.28 sec) H2O-fixed.inp -17.15247383327702 OK ( 1.20 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.51 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.40 sec) H2-inpp.inp - OK ( 0.33 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.38 sec) core_pp_1.inp -17.06757316686475 OK ( 0.23 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 ( 0.34 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.27 sec) H2O-none.inp -17.64549062000256 OK ( 0.25 sec) H2O-noheader.inp -17.64549062000256 OK ( 0.23 sec) h4.t1.inp -2.09271001057907 OK ( 0.32 sec) h4.t2.inp -1.16908577343929 OK ( 0.41 sec) h4.t3.inp -2.02728809228922 OK ( 0.45 sec) h4.t4.inp 2.20545334174387 OK ( 0.42 sec) h4.t5.inp -2.09271001057907 OK ( 0.29 sec) h2.t1.inp -1.13667556232085 OK ( 3.82 sec) h2.t2.inp -1.13667556232085 OK ( 3.50 sec) Li2-0-SCF-PBE.inp -3.49794779473646 OK ( 18.80 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.62 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.76 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.71 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.70 sec) Ne_debug.inp -34.33457110264323 OK ( 2.25 sec) ghost_md.inp 0.00000000000000 OK ( 2.01 sec) hf.inp -19.51410572412351 OK ( 0.25 sec) He_PBE.inp -1.14398524502663 OK ( 0.90 sec) h2q.inp -0.76162210587785 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-1 (70 of 264) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-rpa-lr (92 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 3.71 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825144 OK ( 3.25 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541390 OK ( 2.70 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825146 OK ( 3.00 sec) MD-1.inp -8.09070010110678 OK ( 13.49 sec) MD-2_OT.inp -8.08815690728346 OK ( 14.91 sec) MD-2_no_OT.inp -8.08817594713196 OK ( 13.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-admm-4 (76 of 264) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nmr-1 (93 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.05 sec) c2h4.inp -311.78373390456744 OK ( 0.06 sec) ch2o.inp -475.58698781898659 OK ( 0.10 sec) ch4.inp -180.05471494670996 OK ( 0.06 sec) ch4-restart.inp -180.05471494670999 OK ( 0.03 sec) h2o.inp -348.56201315272017 OK ( 0.17 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.33 sec) h2op.inp -325.35457974557704 OK ( 0.08 sec) hcn.inp -346.49686119222844 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.28 sec) nh4.inp -256.98965446201572 OK ( 0.13 sec) st.inp -2068.33296097919447 OK ( 0.74 sec) ch4-ot.inp -180.05385433112980 OK ( 0.29 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 4.79 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.33 sec) NO2-ROKS.inp -746.41195758854064 OK ( 0.31 sec) hf_z.inp -499.28113628477740 OK ( 0.28 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.86 sec) H2O-PDDG.inp -327.87747718063758 OK ( 0.05 sec) b2h6_pm6.inp -191.26932146375449 OK ( 0.23 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.22 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.15 sec) md.inp -233.396761017508879 OK ( 2.54 sec) O2-ROKS-PM6.inp -580.14588779285623 OK ( 0.36 sec) hcl.inp -279.22122951626682 OK ( 3.30 sec) hcl_ot.inp -279.22471953337174 OK ( 10.27 sec) hcl_z.inp -279.21403016786422 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest-2-1 (83 of 264) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ot-1 (94 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.94 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.35 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106130 OK ( 2.25 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.61 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.82 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345762 OK ( 2.85 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.91 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.78 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 3.42 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.46 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.23 sec) multipole_ch_dip.dbg_st.inp 0.000000013959 OK ( 2.11 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036256 OK ( 1.26 sec) multipole_ch_qu.dbg_st.inp 0.000000051375 OK ( 0.88 sec) multipole_charge.dbg_st.inp 0.000000001738 OK ( 0.19 sec) multipole_dip_qu.dbg_st.inp 0.000000032580 OK ( 0.82 sec) multipole_dipole.dbg_st.inp 0.000000010657 OK ( 2.12 sec) multipole_quadrupole.dbg_st.inp 0.000000057908 OK ( 1.88 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.19 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.19 sec) water_charge_no_array_ewald.inp -0.396497432806E-03 OK ( 0.70 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.92 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.34 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.56 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.20 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.65 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.77 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-1-4 (78 of 264) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-15 (95 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.84964 OK ( 5.80 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21160 OK ( 6.02 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 7.17 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.23197 OK ( 5.97 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87160 OK ( 8.59 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86884 OK ( 8.21 sec) no_pbe_uks_d_tddfpt.inp 0.28494 OK ( 6.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-tddfpt-2 (82 of 264) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-tddfpt-3 (96 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005873 OK ( 5.58 sec) H2_dist_0.9_pao.inp -1.153696829899648 OK ( 6.10 sec) H2_dist_1.2_pao.inp -1.105593015895884 OK ( 4.78 sec) H2_dist_0.9_GP.inp -1.153605590906242 OK ( 0.53 sec) H2_dist_0.9_NN.inp -1.153602373737841 OK ( 2.02 sec) H2_dist_0.9_LAZY.inp -1.153510619360403 OK ( 0.66 sec) H2_GP_pot_checkforces.inp - OK ( 4.01 sec) H2_GP_overlap_checkforces.inp - OK ( 3.48 sec) H2_GP_r12_checkforces.inp - OK ( 3.86 sec) H2_LAZY_checkforces.inp - OK ( 3.81 sec) H2_NN_r12_checkforces.inp - OK ( 5.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-pao-4 (85 of 264) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest (97 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359914 OK ( 11.83 sec) almo-md-full-x-then-scf.inp -136.986095054991779 OK ( 17.90 sec) almo-md-no-aspc.inp -136.473484272129639 OK ( 6.21 sec) xalmo-scf-md.inp -136.705599283542256 OK ( 12.16 sec) almo-md.inp -136.622582484212330 OK ( 6.86 sec) almo-md-wannier.inp -136.473478973446618 OK ( 4.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-almo-md (81 of 264) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dft-vdw-corr-2 (98 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903291 OK ( 5.60 sec) argon06.inp -85.18920856558481 OK ( 2.53 sec) argon07.inp -85.02497817793923 OK ( 6.52 sec) argon08.inp -85.02306261372536 OK ( 6.96 sec) argon09.inp -85.02787775598856 OK ( 4.09 sec) argon10.inp -85.02786470427102 OK ( 4.07 sec) argon11.inp -84.67837136855216 OK ( 6.55 sec) argon12.inp -84.67843111945314 OK ( 7.71 sec) argon13.inp -84.81673425604015 OK ( 4.40 sec) argon14.inp -84.69943317947241 OK ( 2.59 sec) argon-beef.inp -42.46387625350554 OK ( 10.03 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.39 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.98 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.22 sec) dftd3bj_t4.inp -84.2983390350 OK ( 3.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dft-vdw-corr-3 (75 of 264) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-epr-1 (99 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668862619 OK ( 6.13 sec) Al2O3.inp -202.455703790513326 OK ( 5.41 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.10 sec) Co_complex.inp -134.129933980909300 OK ( 1.60 sec) N3_rp_md.inp -270.165560049589772 OK ( 10.40 sec) N3_dp_md.inp -270.165693708850995 OK ( 10.30 sec) N3_rp_dp_md.inp -270.165612978409001 OK ( 8.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest-3-4 (86 of 264) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-lrigpw (100 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600143496045 OK ( 10.55 sec) 2H2O_dpa_2.inp -34.38595279983680 OK ( 10.52 sec) 2H2O_dpa_3.inp -34.38555846957569 OK ( 10.12 sec) 2H2O_dpa_4.inp -34.32111669355098 OK ( 8.38 sec) 2H2O_dpa_5.inp -34.38555837464008 OK ( 13.85 sec) 2H2O_dpa_6.inp -34.32111666579929 OK ( 12.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-lrigpw-2 (84 of 264) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-5 (101 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.81 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.31 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.42 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 6.14 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.73 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.88 sec) no_list-1.inp 0.105739E+04 OK ( 3.96 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.91 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.36 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.65 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.50 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 1.94 sec) o2-gapw-uks-restart-1.inp 0.754508E+03 OK ( 5.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nmr-4 (88 of 264) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/xTB/regtest-3 (102 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958559873 OK ( 7.83 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018887 OK ( 4.87 sec) H2O-rpa-axk-lr.inp -16.840956522835075 OK ( 13.15 sec) H2O-rpa-cubic-lr.inp -16.867724875643624 OK ( 7.31 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482753939 OK ( 3.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-rpa-lr (92 of 264) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-6 (103 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545764973E-01 OK ( 5.27 sec) H2O_stress_numdiag_mme.inp 7.71586258470E-02 OK ( 7.92 sec) H2_stress_num.inp -3.15708775880E+00 OK ( 8.10 sec) H2_stress_num_mme.inp -1.10003978485E+00 OK ( 8.79 sec) CH3_stress_an.inp 1.66383005775E+01 OK ( 13.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mp2-stress (91 of 264) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hybrid-4 (104 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.10 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 17.72 sec) deca_cg.inp -0.710872118265616 OK ( 0.58 sec) deca_sc.inp -0.252779471272460 OK ( 0.73 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.06 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.11 sec) nacl_cg.inp -160.303854183949824 OK ( 2.54 sec) nacl_sc.inp -160.303854183861347 OK ( 4.50 sec) quartz_cg.inp 0.110910625643E+02 OK ( 14.63 sec) quartz_sc.inp 0.110910625668E+02 OK ( 13.31 sec) flibe.inp -0.117512040363E+01 OK ( 0.17 sec) fli_small1.inp 1.310083443876858 OK ( 0.03 sec) fli_small2.inp -0.280532103030175 OK ( 0.03 sec) fli_small3.inp -0.204261021617205 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-pol (87 of 264) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mom-2 (105 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524358361 OK ( 2.74 sec) H2O-hfx-identity.inp -75.70775582870043 OK ( 3.98 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303450040 OK ( 13.53 sec) H2O-hybrid-b3lyp.inp -76.15358900493808 OK ( 1.34 sec) CH-hfx-ri-mo.inp -37.91967383839823 OK ( 0.94 sec) CH-hfx-ri-rho.inp -38.26006228354851 OK ( 7.38 sec) CH3-ADMM.inp -7.36918928538351 OK ( 4.67 sec) CH3-hfx-converged.inp -7.21317273070802 OK ( 19.33 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949212072 OK ( 29.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hfx-ri (80 of 264) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hfx-block (106 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564420 OK ( 2.98 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855635 OK ( 4.21 sec) evGW_H2O_PBE.inp -17.052437673810541 OK ( 3.16 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859590794 OK ( 6.98 sec) evGW_OH_PBE.inp -16.414920515712197 OK ( 5.64 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185072623 OK ( 3.38 sec) G0W0_H2O_PBE_periodic.inp -17.144843116449419 OK ( 8.51 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 2.19 sec) evGW_OH_PBE_svd.inp -16.452864482270993 OK ( 6.72 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671014338 OK ( 3.18 sec) scGW0_H2O_PBE.inp -17.118441200805620 OK ( 3.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gw (89 of 264) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ps-implicit-1-2 (107 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725437662 OK ( 6.35 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265901 OK ( 7.92 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 15.69 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 15.34 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467313 OK ( 1.32 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467313 OK ( 1.47 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 4.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ps-implicit-1-1 (90 of 264) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-slab (108 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.37 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.36 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.34 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.32 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.34 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.38 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.48 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.41 sec) fixed_points.inp 17.200199874623511 OK ( 0.02 sec) mtd_test0.inp -0.752844452901E-02 OK ( 6.36 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 6.49 sec) mtd_test0_cuthill.inp -0.876148635009E-02 OK ( 6.10 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 6.81 sec) mtd_test0_cuthillslow.inp -0.980794744890E-02 OK ( 6.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-15 (95 of 264) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-admm-1 (109 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 11.65 sec) ch2o_t2.inp 0.241502E+00 OK ( 16.24 sec) ch2o_t3.inp 0.182932E+00 OK ( 8.20 sec) ch2o_t4.inp 0.241502E+00 OK ( 6.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-tddfpt-3 (96 of 264) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-5 (110 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.83 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.08 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.90 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.50 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.44 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.11 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.10 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.68 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.19 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.43 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.36 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.01 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.55 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.86 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 9.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nmr-1 (93 of 264) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-admm-3 (111 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 6.99 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.16 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.41 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 6.06 sec) H2Om.inp -75.90112324269241 OK ( 5.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-epr-1 (99 of 264) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-kind (112 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.05 sec) c2h4.inp -311.78373390456744 OK ( 0.05 sec) ch2o.inp -475.58698781898784 OK ( 0.10 sec) ch4.inp -180.05471494670996 OK ( 0.05 sec) ch4-restart.inp -180.05471494670999 OK ( 0.03 sec) h2o.inp -348.56201315272023 OK ( 0.18 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.28 sec) h2op.inp -325.35457974557704 OK ( 0.10 sec) hcn.inp -346.49686119222844 OK ( 0.05 sec) hf.inp -499.98506659307856 OK ( 0.21 sec) nh4.inp -256.98965446201538 OK ( 0.12 sec) st.inp -2068.33296096224421 OK ( 0.58 sec) ch4-ot.inp -180.05385433112980 OK ( 0.26 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 5.07 sec) O-ROKS.inp -316.09951999999998 OK ( 0.02 sec) O2-ROKS.inp -641.56947944509830 OK ( 0.34 sec) NO2-ROKS.inp -746.41195754912155 OK ( 0.28 sec) c2h4_rm1.inp -306.76506723638988 OK ( 0.05 sec) h2op_2.inp -329.25843416726804 OK ( 0.85 sec) h2po4.inp -2630.34613336722123 OK ( 3.69 sec) geom.inp -5484.98115383716959 OK ( 4.60 sec) b2h6_pm6.inp -191.26932146375560 OK ( 0.25 sec) ch2o_pm6.inp -440.23051289700925 OK ( 0.20 sec) hcn_pm6.inp -314.52868313880896 OK ( 0.18 sec) H2O-MNDOD.inp -351.41062850631874 OK ( 0.32 sec) hcl.inp -277.98253318495546 OK ( 0.07 sec) brcl.inp -421.70439235613452 OK ( 0.10 sec) sih_x.inp -96.26092844300446 OK ( 0.06 sec) sih_y.inp -96.26092844300442 OK ( 0.07 sec) tio.inp -349.24954119989445 OK ( 0.07 sec) tio_noheader.inp -349.24954119989445 OK ( 0.08 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.05 sec) h2o_gks.inp -312.50238362395930 OK ( 0.04 sec) h2o_gks_p.inp -312.50255232278158 OK ( 0.95 sec) h2o_gks_e.inp -312.28506268669184 OK ( 0.98 sec) ice-ewald-mol.inp -2502.02061965270195 OK ( 0.45 sec) ice-ewald-nomol.inp -2502.02061965270195 OK ( 0.55 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.52 sec) dimer_atprop.inp -697.08211512090963 OK ( 1.05 sec) h2o_vib.inp 1922.908930 OK ( 4.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest (97 of 264) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gapw-3 (113 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ot-1 H2O.inp -17.13993294347305 OK ( 0.98 sec) H2O-print.inp -17.13993294347304 OK ( 2.80 sec) H2O-OT-1.inp -17.13993288711860 OK ( 1.30 sec) H2O-OT-2.inp -17.13993271169253 OK ( 1.23 sec) H2O-OT-3.inp -17.14010565296122 OK ( 4.53 sec) H2O-OT-4.inp -17.13983663796184 OK ( 0.80 sec) H2O-OT-5.inp -17.14028120016573 OK ( 0.41 sec) H2O-OT-6.inp -17.14023441038939 OK ( 2.16 sec) H2-1.inp -0.81434928939889 OK ( 1.40 sec) H2-2.inp -0.80551808334122 OK ( 1.01 sec) H2-3.inp -0.81893458480540 OK ( 1.21 sec) Ar-14.inp -20.95260103651542 OK ( 0.26 sec) Ar-15.inp -20.94915328744440 OK ( 0.28 sec) Ar-16.inp -20.95260103651542 OK ( 0.28 sec) Ar-17.inp -20.94915310647809 OK ( 0.32 sec) Ar-18.inp -20.95260103651541 OK ( 0.28 sec) Ar-19.inp -20.94915329488925 OK ( 0.34 sec) Ar-20.inp -20.95260103651541 OK ( 0.24 sec) Ar-21.inp -20.94915329581157 OK ( 0.33 sec) H2O-7.inp -16.61131960956055 OK ( 0.32 sec) H2O-8.inp -16.81098263922691 OK ( 1.27 sec) H2O-9.inp -16.81101028393628 OK ( 0.80 sec) H2O-10.inp -16.81101154661030 OK ( 0.84 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 2.05 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 1.51 sec) H2O-OT-ASPC-3.inp -17.13994199189048 OK ( 1.83 sec) H2O-OT-ASPC-4.inp -17.13994198373828 OK ( 1.89 sec) H2O-OT-ASPC-5.inp -17.13993068768173 OK ( 1.32 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 1.08 sec) H2O-bs_input.inp -17.13993294347304 OK ( 1.10 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 2.34 sec) H2O-broyden-2.inp -17.16049547937292 OK ( 2.49 sec) H2O-inverse_up.inp -17.14017488222628 OK ( 1.94 sec) H2O-magnetic.inp 0.00000000 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ot-1 (94 of 264) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dm-ls-scf-3 (114 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.24 sec) h2o_rtp.inp -5.76549019124211 OK ( 5.41 sec) h2o_emd.inp -5.76683221354590 OK ( 2.64 sec) si8_wan.inp -14.36403406802527 OK ( 1.58 sec) si_kp.inp -14.75266668155247 OK ( 3.57 sec) tmol.inp -41.90853885813244 OK ( 0.74 sec) ch2o.inp -7.84456570305607 OK ( 0.22 sec) ch2o_print.inp -7.84456570305607 OK ( 0.33 sec) ch2o_cube.inp -7.84456570305607 OK ( 0.72 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.31 sec) ch2o_loc.inp -13.55045387785847 OK ( 1.11 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.60 sec) si_print.inp -14.75266668154362 OK ( 2.98 sec) si_band.inp -14.75266668154362 OK ( 2.64 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.19 sec) graphite-stm.inp -7.91352193418837 OK ( 3.04 sec) si_dos.inp -14.75266668154362 OK ( 2.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/xTB/regtest-3 (102 of 264) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ps-implicit-2-3 (115 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.75 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.82 sec) dftd3_t6.inp -84.2986351038 OK ( 3.56 sec) dftd3_t7.inp -84.2986244998 OK ( 3.33 sec) dftd3_t8.inp -0.00115782786021 OK ( 5.68 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.11 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.07 sec) dftd3_t11.inp -84.2986400085 OK ( 3.64 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.10 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.66 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.59 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.65 sec) dftd3_t16.inp -2.42360772712E-02 OK ( 1.94 sec) argon-vdW-DF1.inp -85.04054534692064 OK ( 1.21 sec) argon-vdW-DF2.inp -85.20254545254816 OK ( 1.03 sec) argon-vdW-DF-cx.inp -84.54205188165712 OK ( 1.28 sec) argon-vdW-DF1-C09.inp -84.50117957603223 OK ( 1.36 sec) argon-vdW-DF-optB88.inp -84.83650261177323 OK ( 2.10 sec) argon-vdW-DF-optPBE.inp -84.83934531955795 OK ( 2.10 sec) argon-vdW-DF2-b86r.inp -84.62927314675834 OK ( 1.37 sec) argon-vdW-DF-cx0p.inp -42.30332492815187 OK ( 5.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dft-vdw-corr-2 (98 of 264) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-almo-1 (116 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731287869 OK ( 9.38 sec) H2_tz2p_lri_diag.inp -1.05776908393290 OK ( 2.60 sec) H2_tz2p_lri_ot.inp -1.10263848159787 OK ( 2.97 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.31 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 2.71 sec) O2_debug_ints.inp - OK ( 2.62 sec) H2O_lri_stress.inp -17.14960221355778 OK ( 2.26 sec) H2O_lri_inv_autoselect.inp -17.14529622380612 OK ( 1.07 sec) H2O_lri_shg.inp -10.25090613732517 OK ( 1.46 sec) H2O_lri_molopt.inp -17.16069000295627 OK ( 11.38 sec) H2O_lri_ppl.inp 0.00096169 OK ( 9.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-lrigpw (100 of 264) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-admm-2 (117 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568154569 OK ( 7.75 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939353581143 OK ( 6.61 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211842868138 OK ( 9.54 sec) h2o_pbe0_admm-none_t1.inp -16.96838171290686 OK ( 6.94 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134031959953 OK ( 9.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mom-2 (105 of 264) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-admm-dm (118 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797544 OK ( 6.96 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672460 OK ( 8.46 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209009 OK ( 9.11 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 1.29 sec) Ar_neumann.inp -21.07453252008566 OK ( 21.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ps-implicit-1-2 (107 of 264) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-5-vib (119 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gapw-3 CO.inp -113.27555193628888 OK ( 2.78 sec) CO_xastpxhh.inp -103.60211898340019 OK ( 8.08 sec) CO_xastpval.inp -113.27555193676123 OK ( 0.68 sec) CO_xastpxhh_loclist.inp -89.94440292039755 OK ( 1.31 sec) CO_xes_core1homo0.inp -112.77416154443731 OK ( 3.43 sec) CO_xes_core0.5.inp -103.51266887220304 OK ( 7.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gapw-3 (113 of 264) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ot-2 (120 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.76 sec) CH4-PBE0_TC.inp -7.94392207394977 OK ( 5.27 sec) CH3-PBE0_TC.inp -7.34351803811805 OK ( 5.69 sec) CH3-PBE0_TC_LRC.inp -7.35848767039026 OK ( 8.25 sec) CH4-PBE0_TC_LRC.inp -7.96099821193428 OK ( 6.70 sec) farming-1.inp - OK ( 10.25 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853389 OK ( 1.45 sec) Ne-periodic-shortrange.inp -772.98184640121019 OK ( 9.97 sec) wB97X-V.inp -1.11098988553847 OK ( 3.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hybrid-4 (104 of 264) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-7-2 (121 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287972 OK ( 5.63 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287973 OK ( 5.41 sec) CH3-BP-NONE.inp -7.36784986947969 OK ( 5.16 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172732 OK ( 6.74 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702635 OK ( 4.41 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348305 OK ( 6.45 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 5.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-admm-1 (109 of 264) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mp2-lr (122 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.28 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.18 sec) JAC_distr.inp -0.123353543684E+03 OK ( 17.48 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.41 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.13 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.19 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.55 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.34 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.89 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.15 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.14 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.72 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.67 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.44 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.08 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.21 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.32 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 0.95 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.23 sec) cubane_15.inp 0.1143720633 OK ( 0.49 sec) cubane_0.inp 0.1143720633 OK ( 0.56 sec) cf_genpot_debug.inp - OK ( 0.28 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.93 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.13 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.65 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 ( 0.39 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.60 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.60 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.67 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-6 (103 of 264) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sparsity (123 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198516 OK ( 3.90 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522749 OK ( 3.65 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105874 OK ( 4.02 sec) CH4-BP-CAUCHY.inp -8.07859057522748 OK ( 3.73 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105874 OK ( 4.30 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 4.38 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003345471 OK ( 4.48 sec) admm_dbcsr_thread_dist.inp -217.92582068613078 OK ( 10.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-admm-3 (111 of 264) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-polar (124 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-kind ch2o_1.inp -22.56644338703065 OK ( 0.53 sec) ch2o_2.inp -22.56644338703065 OK ( 0.56 sec) ch2o_3.inp -59.93603129436781 OK ( 0.54 sec) ch2o_4.inp -59.93603129436782 OK ( 0.59 sec) ch2o_5.inp -22.56644338703065 OK ( 0.62 sec) ch2o_6.inp -59.93603129436782 OK ( 0.58 sec) ch2o_7.inp -22.56644338703065 OK ( 0.48 sec) ch2o_8.inp -22.56644338703065 OK ( 0.55 sec) ch2o_9.inp -22.56644338703065 OK ( 0.48 sec) H2_upf.inp -1.13501862923345 OK ( 6.84 sec) H2O_upf.inp -17.11482921299200 OK ( 11.43 sec) CH2O_upf.inp -22.74203963671809 OK ( 14.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-kind (112 of 264) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-grid (125 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 18.08 sec) JAC_us.inp -0.123302841454E+03 OK ( 17.21 sec) JAC_gen.inp -0.125331681881E+03 OK ( 18.74 sec) arginine.inp 0.109450724370E+00 OK ( 0.32 sec) arginine0.inp 0.115267385339E+00 OK ( 0.26 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.27 sec) water_reord.inp 0.183700943310E-02 OK ( 1.28 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.29 sec) liquid.inp -0.857747949868E+02 OK ( 1.71 sec) wat125.inp -0.201482786158E+01 OK ( 0.44 sec) wat125_Tanneal.inp 125.766658 OK ( 0.54 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.52 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.90 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.11 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.13 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.34 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.15 sec) acn-2.inp - OK ( 0.96 sec) H2OFe-5_75-2.inp - OK ( 0.59 sec) I3.inp 0.130398739829E+02 OK ( 0.19 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-5 (101 of 264) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest-4 (126 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134670 OK ( 24.50 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041636 OK ( 11.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ps-implicit-2-3 (115 of 264) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nonortho (127 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104419150 OK ( 11.32 sec) H2-block-02.inp -5.92585104419150 OK ( 10.96 sec) H2-block-03.inp -5.92585104419150 OK ( 10.89 sec) H2-block-04.inp -5.92585104419150 OK ( 11.07 sec) H2-block-05.inp -6.05772455352532 OK ( 3.20 sec) H2-block-06.inp -5.79943194410817 OK ( 25.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hfx-block (106 of 264) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hybrid-3 (128 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287973 OK ( 5.47 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371465 OK ( 5.96 sec) CH3-BP-CAUCHY.inp -7.36936246287973 OK ( 5.84 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371465 OK ( 7.11 sec) CH4-BP-MO_DIAG.inp -8.07859057522749 OK ( 3.77 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522747 OK ( 3.65 sec) CH4-BP-NONE.inp -8.07630758920430 OK ( 3.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-admm-2 (117 of 264) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-almo-trustr (129 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523576 OK ( 6.96 sec) CH3-BP-NONE_DM.inp -7.36784986947970 OK ( 5.61 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149080 OK ( 6.22 sec) CH4-BP-NONE_DM.inp -8.07630758920450 OK ( 3.56 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364825 OK ( 3.69 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825144 OK ( 3.23 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 3.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-admm-dm (118 of 264) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-6-2 (130 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 13.01 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 14.04 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 14.89 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 14.64 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 12.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-slab (108 of 264) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-md-extrap (131 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.17 sec) wat_freq_norot.inp 1736.710173 OK ( 0.18 sec) wat_freq_freeze.inp -37.593284 OK ( 0.11 sec) wat_mode_sel.inp - OK ( 0.15 sec) wat_mode_sel_range.inp - OK ( 0.12 sec) wat_md_vib_init.inp 165.643771 OK ( 0.09 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.61 sec) N3dye_geoopt.inp 0.5616272352 OK ( 15.13 sec) N3dye_vib_bfgs.inp 1503.826134 OK ( 3.27 sec) N3dye_vib_bfgs2.inp 1721.151833 OK ( 1.26 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.21 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.09 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.30 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.21 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-5-vib (119 of 264) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-2-2 (132 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-almo-1 almo-x.inp -137.653122943851031 OK ( 3.02 sec) almo-guess.inp -137.653042892989561 OK ( 7.48 sec) almo-scf.inp -137.652214083398349 OK ( 8.17 sec) almo-d.inp -85.963944793057536 OK ( 13.63 sec) almo-fullx.inp -137.653899517159829 OK ( 3.84 sec) almo-fullx-then-scf.inp -137.653043387279325 OK ( 5.70 sec) almo-then-wannier.inp -137.653091045566214 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-almo-1 (116 of 264) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-corr_dipm (133 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265900 OK ( 6.99 sec) H2O-mp2-gpw-lr.inp -16.964068900721969 OK ( 4.20 sec) H2O-ri-mp2-lr.inp -16.861821881785978 OK ( 6.47 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033302 OK ( 12.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mp2-lr (122 of 264) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/LIBTEST (134 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587664 OK ( 1.00 sec) Ar-ref-2.inp -42.09263109461520 OK ( 1.36 sec) Ar-ref-3.inp -42.11488990470019 OK ( 8.28 sec) Ar-ref-4.inp -42.28547136845753 OK ( 9.92 sec) Ar-ref-5.inp -42.11488990470014 OK ( 3.85 sec) Ar-ref-6.inp -42.28547136845753 OK ( 4.16 sec) Ar-ref-7.inp -42.28547136845753 OK ( 4.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sparsity (123 of 264) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-rtp-2 (135 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254477431 OK ( 0.28 sec) simple_non-ortho_grid_validate.inp -18.04976254477433 OK ( 0.40 sec) simple_non-ortho_grid_ref.inp -18.04976254477468 OK ( 0.25 sec) simple_non-ortho_grid_dgemm.inp -18.05635361765994 OK ( 0.49 sec) simple_ortho_grid_auto.inp -21.04944231395059 OK ( 0.64 sec) simple_ortho_grid_validate.inp -21.04944231395059 OK ( 0.69 sec) simple_ortho_grid_ref.inp -21.04944231395059 OK ( 0.64 sec) simple_ortho_grid_dgemm.inp -21.04944231897075 OK ( 0.68 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472391000 OK ( 5.41 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857472591238 OK ( 6.21 sec) H2O-1_ortho_grid_auto.inp -17.17857476450144 OK ( 3.95 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476455105 OK ( 4.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-grid (125 of 264) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hfx-stress (136 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest-4 4ring1.inp -596.99320460531544 OK ( 2.27 sec) 4ring2.inp -596.99253696237929 OK ( 2.43 sec) 5ring1.inp -747.21035426293429 OK ( 2.06 sec) 5ring2.inp -747.21035426293406 OK ( 2.13 sec) 5ring3.inp -747.20965558442379 OK ( 2.15 sec) 6ring1.inp -896.90110401254969 OK ( 1.82 sec) 6ring2.inp -896.90118006227249 OK ( 1.76 sec) 6ring3.inp -896.90058084918076 OK ( 2.00 sec) 6ring4.inp -896.90057395781059 OK ( 1.80 sec) 6ring5.inp -896.90289319870112 OK ( 2.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest-4 (126 of 264) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-3 (137 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.54 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 10.93 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 2.25 sec) H2O_md_polar.inp 0.635494006655 OK ( 21.25 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.22 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.26 sec) h2o_LRraman_LRI.inp 0.004262347385 OK ( 2.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-polar (124 of 264) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dm-ls-scf-1 (138 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 4.67 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 14.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-corr_dipm (133 of 264) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-2-erf (139 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223384 OK ( 5.75 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401851 OK ( 2.19 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312671 OK ( 2.84 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702202 OK ( 6.32 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245492450 OK ( 2.02 sec) Li-hybrid-MCY3.inp -7.46323602712947 OK ( 8.75 sec) Ne-hybrid-MCY3.inp -128.86159937474847 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hybrid-3 (128 of 264) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nmr-5 (140 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021757 OK ( 1.10 sec) extrap-2.inp -34.29743946996329 OK ( 1.37 sec) extrap-3.inp -34.29743946992825 OK ( 1.39 sec) extrap-4.inp -23.96820620700137 OK ( 1.50 sec) extrap-5.inp -34.29743946992825 OK ( 1.35 sec) extrap-6.inp -34.29743970376205 OK ( 1.11 sec) extrap-7.inp -24.76638357918698 OK ( 1.41 sec) extrap-8.inp -34.29743792263582 OK ( 1.17 sec) extrap-9.inp -34.29743942804507 OK ( 1.43 sec) extrap-10.inp -34.29743946992826 OK ( 1.12 sec) extrap-1-far.inp -34.03789069166127 OK ( 1.15 sec) extrap-2-far.inp -34.03789067208658 OK ( 0.97 sec) extrap-3-far.inp -34.03789067213824 OK ( 1.21 sec) extrap-4-far.inp -34.03789067213634 OK ( 1.15 sec) extrap-5-far.inp -34.03789067213826 OK ( 1.20 sec) extrap-6-far.inp -34.03789055570316 OK ( 1.20 sec) extrap-7-far.inp -34.03789064672529 OK ( 1.23 sec) extrap-8-far.inp -34.03789067213740 OK ( 1.09 sec) extrap-9-far.inp -34.03789088339507 OK ( 1.32 sec) extrap-10-far.inp -34.03789067213826 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-md-extrap (131 of 264) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hole-funct (141 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.42 sec) H2O-32-dftb-ls-8.inp -65.156509052448357 OK ( 0.41 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.29 sec) H2_curvy-1.inp -27.808687287777051 OK ( 2.12 sec) H2_curvy-2.inp -27.808687287777044 OK ( 5.69 sec) H2_curvy-3.inp -27.808687287777044 OK ( 2.14 sec) H2O-chebyshev-01.inp -32.574187281046832 OK ( 1.19 sec) H2O-ewindow-01.inp -17.178459065026125 OK ( 6.97 sec) H2O-dft-ecube.inp -51.496123149381432 OK ( 5.34 sec) H2O-dipole.inp 0.48621123 OK ( 3.98 sec) H2O-restart-write.inp -51.496123149381447 OK ( 3.31 sec) H2O-restart-read.inp -51.496123418414115 OK ( 1.57 sec) H2O-restart-read-curvy.inp -51.496124073690829 OK ( 2.13 sec) H2O-curvy-prop.inp -17.163926787927796 OK ( 3.48 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.38 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.38 sec) ch4_DIIS-TRS4.inp -7.995026750654239 OK ( 0.68 sec) cho_DIIS-TRS4.inp -22.137028020221500 OK ( 0.98 sec) C_TRS4.inp -5.308589331967579 OK ( 33.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dm-ls-scf-3 (114 of 264) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sccs-1 (142 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nonortho graphite.inp -0.195249325148E+02 OK ( 1.12 sec) graphite2.inp -0.197272966938E+02 OK ( 1.33 sec) graphite3.inp -0.195249325148E+02 OK ( 1.13 sec) graphite-stm.inp - OK ( 9.38 sec) graphite-lumo.inp -15.517030 OK ( 2.19 sec) graph_b111.inp 2.15956187930E+01 OK ( 12.08 sec) graph_b111_gapw.inp 1.70660769659E+01 OK ( 17.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nonortho (127 of 264) done in 49.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167798 OK ( 0.33 sec) N3-2.inp -29.65932125324392 OK ( 1.57 sec) N3-3.inp -29.49104040784817 OK ( 2.08 sec) N3-4.inp -29.21393266859234 OK ( 1.76 sec) N3-5.inp -29.50636857424008 OK ( 3.64 sec) N3-6.inp -29.47155900849456 OK ( 1.59 sec) N3-7.inp -29.34245996459543 OK ( 2.50 sec) N3-8.inp -27.49588880544153 OK ( 1.60 sec) N3-9.inp -29.51855270786864 OK ( 1.41 sec) N3-10.inp -29.76885496565684 OK ( 1.00 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 0.58 sec) H2O-sic-ad-2.inp -16.19211475613392 OK ( 0.70 sec) H-1.inp -0.48747822927140 OK ( 0.29 sec) H-2.inp -0.48747588716604 OK ( 0.27 sec) H2O-1.inp -15.42239209735921 OK ( 0.28 sec) H2O.inp -17.16150637179300 OK ( 1.19 sec) H2O-dist-1.inp -34.28553811389267 OK ( 0.53 sec) H2O-dist-2.inp -34.28553811389267 OK ( 0.64 sec) H2O-dist-3.inp -34.28553811389267 OK ( 0.61 sec) H2O-dist-4.inp -34.28553811389267 OK ( 0.47 sec) H2O-dist-8.inp -33.47012389900991 OK ( 0.24 sec) H2_trip.inp -0.71619563505473 OK ( 0.50 sec) C-sic-1.inp -5.25260234791279 OK ( 1.34 sec) C-sic-2.inp -5.28420620593516 OK ( 0.75 sec) C_ot.inp -5.33746454516257 OK ( 0.46 sec) C_fermi.inp -5.34109284627949 OK ( 0.41 sec) Al_fermi.inp -8.17296838715155 OK ( 2.06 sec) H2O-plan-2.inp - OK ( 2.06 sec) H2O-plan-3.inp - OK ( 18.03 sec) H2O-broy.inp -15.92280592863549 OK ( 0.40 sec) H2O-dist-17.inp -33.47012389900990 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ot-2 (120 of 264) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-bs (143 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650716 OK ( 3.40 sec) si8_kerker.inp -31.15224294859116 OK ( 3.43 sec) si8_pulay.inp -31.16058546019601 OK ( 3.43 sec) si8_broy.inp -31.14863007620938 OK ( 3.42 sec) si8_pulay_md.inp -31.16148751713638 OK ( 14.07 sec) si8_pulay_skip.inp -31.16145405092690 OK ( 6.12 sec) si8_pulay_reduce.inp -31.16058546019696 OK ( 3.64 sec) si8_pulay_restore.inp -31.16058546019696 OK ( 3.60 sec) si8_pulay_inverse.inp -31.16058546019685 OK ( 3.36 sec) si8_pulay_inv_dbcsr.inp -31.16058546019464 OK ( 3.55 sec) si8_pulay_off.inp -33.01431207828080 OK ( 3.62 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986722 OK ( 3.44 sec) si8_pulay_mocubes.inp -31.16058546019711 OK ( 3.40 sec) si7c_kerker_test4.inp -32.89092890929145 OK ( 3.67 sec) si7c_kerker_test4_nopmix.inp -32.96309487122834 OK ( 4.14 sec) si7c_pulay_gapw.inp -32.83710556026520 OK ( 5.12 sec) si7c_broy_gapw.inp -32.76991775845810 OK ( 5.60 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208421 OK ( 7.11 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739008 OK ( 1.16 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873964 OK ( 6.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-5 (110 of 264) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-tddfpt (144 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-3 (145 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842985 OK ( 3.34 sec) H2O-meta.inp -17.16168353866058 OK ( 3.43 sec) H2O-meta_res0.inp -17.16173774136891 OK ( 1.43 sec) H2O-meta_res1.inp -17.16200759021130 OK ( 0.81 sec) H2O-meta_res2.inp -17.16019189141385 OK ( 2.22 sec) H2O-meta_res3.inp -17.16211383662707 OK ( 2.20 sec) H2O-tpss.inp -34.47564039700951 OK ( 1.94 sec) H2O-tpss_new.inp -34.47564039700951 OK ( 1.39 sec) farming.inp - OK ( 3.92 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 3.52 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 1.65 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-2-2 (132 of 264) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sccs-3 (146 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420345 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420345 OK ( 0.18 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.36 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310754 OK ( 0.27 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672458 OK ( 0.31 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742023 OK ( 0.31 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333527 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839879 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699252 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934863 OK ( 0.57 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.25 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410232 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843913 OK ( 0.43 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997863 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055849 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735452 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106090 OK ( 0.53 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.61 sec) UO2-switch2binary_restart-1.inp -77.426302152734991 OK ( 0.53 sec) UO2-switch2binary_restart-2.inp -77.379440574248122 OK ( 0.56 sec) UO2-switch2binary_restart-3.inp -77.372160495540044 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763579 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559201 OK ( 0.35 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520795 OK ( 0.91 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293475 OK ( 1.03 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616927 OK ( 1.30 sec) UO2-2x2x2-genpot_units.inp -77.461096432231273 OK ( 0.44 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232652 OK ( 0.36 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309699 OK ( 0.52 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722217 OK ( 0.46 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219739 OK ( 0.82 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455232 OK ( 0.27 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101376 OK ( 0.61 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553617999 OK ( 0.42 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460007 OK ( 0.80 sec) UO2-2x2x2-cascade-1.inp -77.223324647988306 OK ( 2.33 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.24 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115150 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089837 OK ( 0.29 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266506 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972966 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232638 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377226 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915095 OK ( 0.48 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499288 OK ( 0.33 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070708 OK ( 0.35 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774069329 OK ( 0.23 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070949 OK ( 0.17 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827846122 OK ( 0.58 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827850840 OK ( 0.22 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855502 OK ( 0.25 sec) UO2-4x4x4-fixd.inp -619.588154772234248 OK ( 0.68 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.11 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.15 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.45 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-7-2 (121 of 264) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/ATOM/regtest-1 (147 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.02 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.56 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.08 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.84 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.96 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 0.97 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.62 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.94 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.50 sec) H2-rtp-efield.inp -0.82968796540244 OK ( 1.36 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 1.88 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 2.14 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 2.06 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 0.91 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469183 OK ( 2.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-rtp-2 (135 of 264) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ri-laplace-mp2 (148 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679410E+00 OK ( 11.52 sec) ch3.inp 2.83902802056E+01 OK ( 5.55 sec) ch4-admm.inp -7.10695137935E+00 OK ( 10.31 sec) h2o.inp 1.26297506381E+01 OK ( 3.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hfx-stress (136 of 264) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/NNP/regtest-1 (149 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/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 -12.90712061196072 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633918 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178601 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126082 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165068 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 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 ( 0.43 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 2.06 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146547 OK ( 1.95 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382167 OK ( 2.02 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631512 OK ( 2.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-2-erf (139 of 264) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-5 (150 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249669 OK ( 9.50 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 9.81 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272430 OK ( 9.41 sec) si8_noort_broy_wc_direct_ene.inp 555.1771780762 OK ( 9.66 sec) si8_lsd_broy_stm.inp -30.92831595126401 OK ( 5.35 sec) si8_lsd_broy_wc_ene.inp 1440.4655687339 OK ( 3.93 sec) si8_lsd_broy_wc.inp 2032.3788467851 OK ( 4.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-6-2 (130 of 264) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-7 (151 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 1.98 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.38 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.43 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 5.79 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 5.78 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 3.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nmr-5 (140 of 264) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sos-mp2-lr (152 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.16 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.31 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.19 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.71 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.19 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.20 sec) al2o3.inp -0.281494799779E+03 OK ( 0.78 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.60 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.45 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.45 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.49 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.51 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.27 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.23 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.28 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.33 sec) NaCl.inp -0.754271873807E+02 OK ( 0.51 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.41 sec) water_2_TS.inp -0.0007023080 OK ( 2.52 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.08 sec) argon.inp -0.0001787063 OK ( 2.24 sec) 2d_pot.inp -0.3565450054 OK ( 0.04 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.28 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.41 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.06 sec) agpt.inp -0.292077327941E+01 OK ( 0.80 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.12 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.03 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-3 (137 of 264) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-1-3 (153 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725784462 OK ( 9.40 sec) FHchain-dogleg.inp -99.282984855903322 OK ( 27.85 sec) water-ionic-md-cauchy.inp -33.942337065602487 OK ( 4.51 sec) ice-block-diag-trustr.inp -137.557304501045195 OK ( 15.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-almo-trustr (129 of 264) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-almo-strong (154 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408234 OK ( 10.96 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606652 OK ( 13.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sccs-1 (142 of 264) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-stress (155 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048717 OK ( 10.37 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110424 OK ( 13.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sccs-3 (146 of 264) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-2-swave (156 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483267 OK ( 6.02 sec) RI_laplace_MP2_CH3.inp -7.261764758835883 OK ( 7.97 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732494378 OK ( 7.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ri-laplace-mp2 (148 of 264) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-4-3 (157 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/LIBTEST test_01.inp - OK ( 5.92 sec) test_02.inp - OK ( 1.37 sec) test_pw.inp - OK ( 0.18 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 16.93 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.07 sec) test_cp_fm_gemm_02.inp - OK ( 0.10 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.06 sec) dbcsr_multistack.inp - OK ( 0.26 sec) dbcsr_types.inp - OK ( 0.20 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.33 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.29 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.25 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.26 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.26 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.12 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.16 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.14 sec) dbcsr_io_1.inp - OK ( 0.10 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 3.85 sec) test_eri_mme_accuracy.inp - OK ( 0.56 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.09 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.85 sec) test_eri_mme_performance.inp - OK ( 2.41 sec) test_minimax.inp - OK ( 0.58 sec) test_shg_integrals_01.inp - OK ( 1.83 sec) test_shg_integrals_02.inp - OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/LIBTEST (134 of 264) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-4 (158 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041145 OK ( 1.29 sec) H2-big-2.inp -27.808422055528268 OK ( 1.38 sec) H2-big-3.inp -27.808586398678830 OK ( 1.36 sec) H2-big-4.inp -27.808505168773820 OK ( 1.27 sec) H2-big-5.inp -18.233645147453597 OK ( 0.61 sec) H2-big-6.inp -18.233645147453597 OK ( 0.53 sec) H2-big-7.inp -27.808422055041138 OK ( 2.49 sec) H2-big-8.inp -27.808422055041138 OK ( 2.22 sec) H2-big-9.inp -27.808395635731472 OK ( 1.19 sec) H2-big-10.inp -27.861568988408948 OK ( 5.44 sec) H2-big-11.inp -27.861590205821493 OK ( 10.09 sec) H2-big-12.inp -27.808422055041138 OK ( 1.49 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.14 sec) H2-big-nimages.inp -27.808422055041138 OK ( 1.24 sec) H2O-32-dftb-ls-2.inp -32.574187281046832 OK ( 0.31 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.10 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dm-ls-scf-1 (138 of 264) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-1-2 (159 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102490 OK ( 0.71 sec) He2H-cdft-state-1a.inp 1.594524947128 OK ( 1.39 sec) He2H-cdft-state-1b.inp 0.515235783267 OK ( 3.23 sec) He2H-cdft-state-2a.inp 1.994632273680 OK ( 2.83 sec) He2H-cdft-state-2b.inp 1.852668458841 OK ( 1.31 sec) He2H-mixed-cdft-1.inp -6.84813719577058 OK ( 1.35 sec) He2H-mixed-cdft-2.inp -7.90368524021902 OK ( 1.04 sec) He2H-mixed-cdft-3.inp -5.78009324692808 OK ( 0.80 sec) He2H-mixed-cdft-4.inp -6.73674733821461 OK ( 4.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-5 (150 of 264) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ri-laplace-mp2-cubic (160 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.86 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.76 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 4.41 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 4.45 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 0.80 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.03 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 4.22 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.68 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.05 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 2.65 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 3.97 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 2.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-tddfpt (144 of 264) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-image (161 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 3.22 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832588 OK ( 3.74 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762995 OK ( 0.86 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057247 OK ( 0.93 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241284 OK ( 0.35 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730188 OK ( 1.76 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 0.89 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835269 OK ( 4.55 sec) CH_GV09_1.0.inp -4.43307760725256 OK ( 7.64 sec) H2O_GV09_1.0.inp -13.36025091212546 OK ( 9.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hole-funct (141 of 264) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-6-4 (162 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661954 OK ( 8.03 sec) H2O-sos-mp2-lr.inp -16.861066997407995 OK ( 8.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sos-mp2-lr (152 of 264) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mp2-4 (163 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137045 OK ( 0.71 sec) C4H10-qmmm-gauss-1.inp -27.99615935897712 OK ( 0.43 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.61 sec) C4H10-qmmm-gauss-3.inp -16.28646466174792 OK ( 1.03 sec) C4H10-qmmm-gauss-4.inp -14.20640099562947 OK ( 1.19 sec) C4H10-qmmm-gauss-5.inp -14.20640099562933 OK ( 1.14 sec) C4H10-qmmm-gauss-6.inp -14.20640099562916 OK ( 1.17 sec) C4H10-qmmm-gauss-7.inp -14.93841856836993 OK ( 1.05 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.57 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.81 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.52 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.45 sec) sio2-qmmm-gauss-1.inp -487.25602648630138 OK ( 1.71 sec) sio2-qmmm-gauss-2.inp -487.31898448582217 OK ( 1.47 sec) sio2-qmmm-gauss-3.inp -488.02714102063817 OK ( 1.05 sec) constr.inp -28.2314151411 OK ( 2.70 sec) C4H10-qmmm-gauss-12.inp -14.20640099562917 OK ( 1.04 sec) constr_hb_mm.inp -30.72831524249527 OK ( 1.95 sec) constr_hb_qm.inp -30.55019251858204 OK ( 2.01 sec) water_3_dist.inp -0.171314409828E+02 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-3 (145 of 264) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ot-1-vib (164 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833912907 OK ( 7.83 sec) cu2cl6_m3_std.inp -169.43148332556319 OK ( 6.87 sec) cu2cl6_m1_clp6cud9.inp -183.98920658860092 OK ( 7.51 sec) cu2cl6_m3_clp6cud9.inp -183.76051965975623 OK ( 8.11 sec) o2.inp -31.67129696553173 OK ( 7.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-bs (143 of 264) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-2 (165 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130709 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329913 OK ( 0.20 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430420 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743671 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733719 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724426 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760651 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 0.67 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602525 OK ( 0.83 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799582 OK ( 6.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-2-swave (156 of 264) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mp2-2 (166 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716988 OK ( 9.31 sec) bn.inp -50.599959228811926 OK ( 10.38 sec) BNH2-sheet.inp -13.641848377424125 OK ( 6.73 sec) FH-chain.strong.inp -98.638850796748187 OK ( 2.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-almo-strong (154 of 264) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-gapw (167 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615065 OK ( 1.39 sec) HeH-cdft-newton-fd1.inp -2.432124886379797 OK ( 5.44 sec) HeH-cdft-md-newton-1-1.inp -2.438122049268193 OK ( 2.90 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477629 OK ( 4.06 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661476522 OK ( 3.79 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301811 OK ( 4.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-4-3 (157 of 264) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dm-ls-scf-2 (168 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463616 OK ( 8.19 sec) H2O_ADMM_MP2.inp -17.098151921336846 OK ( 10.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mp2-4 (163 of 264) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mp2-3 (169 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.29 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.56 sec) H+.inp 0.016349647995117 OK ( 0.47 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.21 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.08 sec) multipole_charge.inp -15.287642442896619 OK ( 0.06 sec) multipole_charge_check.inp -15.287641646632453 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 ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.90 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.68 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.15 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 2.34 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.92 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.79 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 4.46 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105072 OK ( 3.62 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.24 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.80 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-1-3 (153 of 264) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hybrid-2 (170 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976297 OK ( 3.96 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976297 OK ( 4.29 sec) Cu-H2-qmmm-image-2.inp -1.15440438005054 OK ( 3.80 sec) Cu-H2-qmmm-image-3.inp -1.11673069976316 OK ( 6.61 sec) Cu-H2-qmmm-image-4.inp -1.11520145054562 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-image (161 of 264) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-chi-1 (171 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400318 OK ( 3.46 sec) si8_broy_kry.inp -31.06534449832833 OK ( 5.66 sec) si8_broy_kry_r.inp -31.06537126808205 OK ( 10.48 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 3.33 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 3.43 sec) si8_broy_lsd.inp -31.14863007679917 OK ( 5.70 sec) md-01.inp -0.116386167908E+01 OK ( 4.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-7 (151 of 264) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-4-2 (172 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.43 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.18 sec) vib-mixed.inp 2160.693948 OK ( 3.21 sec) dip-mixed.inp -17.248506334913017 OK ( 0.90 sec) vib-int-mixed.inp 2284.489403 OK ( 12.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ot-1-vib (164 of 264) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/DFTB/regtest-nonscc (173 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720107 OK ( 7.81 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944015 OK ( 9.02 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944011 OK ( 10.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ri-laplace-mp2-cubic (160 of 264) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-double-hybrid-3 (174 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 0.95 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.00 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.01 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.27 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.07 sec) ethene.inp 0.300193181240E-02 OK ( 0.32 sec) butane.inp 0.465913117368E-01 OK ( 1.11 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.33 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.24 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.35 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.40 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.40 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.26 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.23 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.24 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.09 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.31 sec) h2po4.inp -0.793833783008E+01 OK ( 0.54 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.96 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.21 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 2.14 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.12 sec) water_intern.inp 0.326709021725E-02 OK ( 0.05 sec) argon_msst.inp 0.400621469678E+03 OK ( 0.14 sec) argon_msst_damped.inp 0.393987889376E+03 OK ( 0.15 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-2021-07-28_21-22-12/tests/Fist/regtest-1-2 (159 of 264) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dft-filtermat (175 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664175 OK ( 1.54 sec) c8_broy.inp -43.77621008751655 OK ( 1.85 sec) c8_broy_gop.inp -44.22132785401254 OK ( 3.45 sec) c8_broy_gapw.inp -41.31719460954750 OK ( 2.54 sec) c8_broy_gapw_gop.inp -41.82739236901057 OK ( 5.94 sec) Ne_nlcc_md.inp -70.15254024270342 OK ( 3.85 sec) c8_broy_elpa.inp -43.77621008751908 OK ( 1.97 sec) Ne_GAPW_nlcc_md.inp -70.17028025545596 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-6-4 (162 of 264) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest-3-3 (176 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316855E-02 OK ( 2.45 sec) LiH-stress-lda-uks.inp -5.41331233590E-02 OK ( 3.47 sec) LiH-stress-pbe-rks.inp 3.10592428841E-01 OK ( 3.32 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 5.41 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 2.84 sec) SiC-stress-tpss.inp 1.33145056115E+00 OK ( 16.95 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 5.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-stress (155 of 264) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/ATOM/regtest-2 (177 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728136 OK ( 1.93 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.17 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475010 OK ( 6.08 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 5.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-gapw (167 of 264) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/NEB/regtest-4 (178 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482489 OK ( 10.70 sec) H2O-02.inp -17.157097357547659 OK ( 9.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mp2-2 (166 of 264) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-kp-3 (179 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.43 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.44 sec) nh3-meta-ref.inp - OK ( 0.37 sec) nh3-meta-ref2.inp - OK ( 0.14 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.66 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.71 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.86 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.82 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.74 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.78 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.99 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.09 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.24 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.27 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.17 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.19 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.06 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.28 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.26 sec) loop.inp -0.110975214201E+01 OK ( 0.48 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.10 sec) cyhex.inp 0.334467445119E-01 OK ( 0.18 sec) cycbut.inp 0.146699955633E+00 OK ( 0.19 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.07 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.12 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.08 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.14 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.08 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.00 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.16 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.48 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.19 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.17 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.15 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.55 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.76 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.18 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.11 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.62 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.74 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 0.56 sec) nh3-meta-walks_2r.inp 0.146633526521E-01 OK ( 0.58 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.18 sec) lewis.inp -25.423499443424973 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-4 (158 of 264) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/xTB/regtest-4 (180 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276399 OK ( 6.07 sec) CH3_GPW.inp -7.299545357478564 OK ( 10.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mp2-3 (169 of 264) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ri-rpa-rse (181 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.85 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.38 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 6.42 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 5.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-chi-1 (171 of 264) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dft-vdw-corr-1 (182 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320608 OK ( 4.22 sec) CH3_B2PLYP_allelec.inp -39.834792818663523 OK ( 8.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-double-hybrid-3 (174 of 264) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-epr-2 (183 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 6.59 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.20 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 6.87 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 36.41 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 6.69 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 7.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/NNP/regtest-1 (149 of 264) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gw-ic-model (184 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.32 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.41 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.26 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.07 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.11 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.12 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.08 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.09 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.30 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.08 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.47 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.12 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.13 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.27 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.67 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.57 sec) sod.inp 0.119421504330E+02 OK ( 0.24 sec) sod2.inp 0.119421504330E+02 OK ( 0.23 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.17 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.99 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.00 sec) H2O-ST_debug.inp 0.000001983163 OK ( 3.89 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.30 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.31 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.79 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.53 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-2 (165 of 264) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-rs-dhft (185 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 0.40 sec) ace_ala_nme_pm6_01.inp -67.527159993648411 OK ( 1.77 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.44 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.73 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 0.86 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 1.06 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 0.97 sec) ace_ala_nme_pm6_07.inp -67.527158015932855 OK ( 1.56 sec) ace_ala_nme_pm6_08.inp -67.527158187577925 OK ( 1.30 sec) ace_ala_nme_pm6_09.inp -67.527158187577925 OK ( 1.50 sec) ace_ala_nme_pm6_10.inp -67.527164714463197 OK ( 0.74 sec) ace_ala_nme_pm6_11.inp -67.527159837474073 OK ( 0.80 sec) ace_ala_nme_pm6_12.inp -67.527159837474073 OK ( 0.87 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.21 sec) H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 0.40 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dm-ls-scf-2 (168 of 264) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-meta (186 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880667 OK ( 2.15 sec) wfn_ex2.inp -636.12635360968011 OK ( 1.69 sec) wfn_ex3.inp -636.12635356503858 OK ( 1.79 sec) wfn_ex4.inp -636.12635359101137 OK ( 2.09 sec) H2O-4.inp -636.04298707893838 OK ( 3.33 sec) LiH.inp 1.04528094398E+01 OK ( 1.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest-3-3 (176 of 264) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/xTB/regtest (187 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/ATOM/regtest-1 Ac.inp -24338.791030113989 OK ( 0.08 sec) Ag.inp -5315.691187428829 OK ( 0.41 sec) Al.inp -242.815232497785 OK ( 0.23 sec) Am.inp -30427.792798441726 OK ( 0.46 sec) Ar.inp -526.694446799816 OK ( 0.22 sec) As.inp -2260.822276847675 OK ( 0.33 sec) At.inp -21838.167125322652 OK ( 0.06 sec) Au.inp -19017.203789898151 OK ( 0.10 sec) Ba.inp -8135.267022793038 OK ( 0.10 sec) Be.inp -12.028666750855 OK ( 0.05 sec) Bi.inp -21538.492056252428 OK ( 0.43 sec) B.inp -24.642996122822 OK ( 0.27 sec) Bk.inp -29092.102935137125 OK ( 0.25 sec) Br.inp -2573.230344502084 OK ( 0.05 sec) Ca.inp -36.624348718726 OK ( 0.08 sec) Cd.inp -4755.162250522540 OK ( 0.03 sec) Ce.inp -7580.953295739566 OK ( 0.20 sec) Cf.inp -32945.088998310624 OK ( 0.09 sec) C.inp -37.800453482378 OK ( 0.23 sec) Cl.inp -12.014421996940 OK ( 0.08 sec) Cm.inp -32145.587504855175 OK ( 0.11 sec) Co.inp -1380.064008932945 OK ( 0.19 sec) Cr.inp -1048.280115347610 OK ( 0.22 sec) Cs.inp -7783.852858866965 OK ( 0.35 sec) Cu.inp -1660.947580362261 OK ( 0.40 sec) Dy.inp -12424.359254432280 OK ( 0.30 sec) Er.inp -13365.376348109563 OK ( 0.25 sec) Es.inp -28975.418149043067 OK ( 0.03 sec) Eu.inp -11038.900942216147 OK ( 0.21 sec) Fe.inp -1269.185907354047 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.06 sec) Fm.inp -31274.345815344728 OK ( 0.20 sec) Fr.inp -24256.533496930082 OK ( 0.23 sec) Ga.inp -141.305136524845 OK ( 0.09 sec) Gd.inp -10382.687670791556 OK ( 0.20 sec) Ge.inp -2076.605271023540 OK ( 0.42 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084753 OK ( 0.12 sec) Hg.inp -18489.969415112198 OK ( 0.53 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656406 OK ( 0.24 sec) I.inp -6277.337937891352 OK ( 0.02 sec) In.inp -5742.002592064525 OK ( 0.35 sec) Ir.inp -16809.392853649348 OK ( 0.30 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503373 OK ( 0.08 sec) La.inp -8907.178393448130 OK ( 0.10 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558688 OK ( 0.16 sec) Lu.inp -13847.754838320014 OK ( 0.10 sec) Md.inp -32034.920390459061 OK ( 0.15 sec) Mg.inp -199.838235999810 OK ( 0.03 sec) Mn.inp -1148.426745992359 OK ( 0.18 sec) Mo.inp -7.280764062212 OK ( 0.06 sec) Na.inp -162.164361900050 OK ( 0.51 sec) Nb.inp -3788.706944734585 OK ( 0.14 sec) Nd.inp -9285.360557295486 OK ( 0.42 sec) Ne.inp -128.741292431383 OK ( 0.37 sec) Ni.inp -1507.584369129007 OK ( 0.40 sec) N.inp -54.324392743876 OK ( 0.09 sec) No.inp -32781.062987846883 OK ( 0.08 sec) Np.inp -26324.227023421812 OK ( 0.10 sec) O.inp -74.916452218172 OK ( 0.09 sec) Os.inp -16293.593739778888 OK ( 0.19 sec) Pa.inp -25009.637645804287 OK ( 0.20 sec) Pb.inp -19523.620036653585 OK ( 0.36 sec) Pd.inp -4937.941493761918 OK ( 0.41 sec) P.inp -341.025422074612 OK ( 0.65 sec) Pm.inp -9651.249736044902 OK ( 0.28 sec) Po.inp -20670.502303047506 OK ( 0.21 sec) Pr.inp -8895.969300207924 OK ( 0.14 sec) Pt.inp -16995.855824396458 OK ( 0.14 sec) Pu.inp -27028.459891878814 OK ( 0.34 sec) Ra.inp -14723.104398983769 OK ( 0.06 sec) Rb.inp -2936.319637163684 OK ( 0.29 sec) Re.inp -15779.783125021464 OK ( 0.09 sec) Rh.inp -4682.991529519681 OK ( 0.05 sec) Rn.inp -21819.776384259461 OK ( 0.53 sec) Ru.inp -4438.882360361491 OK ( 0.23 sec) Sb.inp -6310.230407621426 OK ( 0.15 sec) Sc.inp -758.665287388328 OK ( 0.16 sec) Se.inp -2401.120959563849 OK ( 0.24 sec) Si.inp -289.360567005379 OK ( 0.24 sec) S.inp -398.093297681921 OK ( 0.24 sec) Sm.inp -10038.122558654830 OK ( 0.43 sec) Sn.inp -6019.814831869673 OK ( 0.23 sec) Sr.inp -3129.388218546483 OK ( 0.17 sec) Ta.inp -14795.474901677373 OK ( 0.19 sec) Tb.inp -11229.649115708389 OK ( 0.11 sec) Tc.inp -4206.714144398868 OK ( 0.08 sec) Te.inp -6614.277191170444 OK ( 0.30 sec) Th.inp -24362.665311389985 OK ( 0.43 sec) Ti.inp -849.069869775764 OK ( 0.26 sec) Tl.inp -18964.980392422654 OK ( 0.10 sec) Tm.inp -12943.673231341236 OK ( 0.31 sec) U.inp -25598.130377186208 OK ( 0.64 sec) V.inp -941.660675122608 OK ( 0.07 sec) W.inp -15283.018032218459 OK ( 0.21 sec) Xe.inp -5307.534782330837 OK ( 0.17 sec) Yb.inp -13395.794054369175 OK ( 0.11 sec) Y.inp -3333.557345854176 OK ( 0.11 sec) Zn.inp -1699.535304184784 OK ( 0.07 sec) Zr.inp -3536.662607697581 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/ATOM/regtest-1 (147 of 264) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-9 (188 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.55 sec) HeH-cdft-newton-fd1backward.inp -2.80099212167407 OK ( 1.43 sec) HeH-cdft-newton-fd2.inp -2.71320096473557 OK ( 1.92 sec) HeH-cdft-newton-fd1central.inp -2.76357607818313 OK ( 1.90 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852725017425 OK ( 5.05 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516501 OK ( 1.04 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811927715 OK ( 5.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-4-2 (172 of 264) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-double-hybrid-1 (189 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581142 OK ( 2.69 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728318 OK ( 3.54 sec) CH3-hybrid-handh-lsd.inp -39.50416074421387 OK ( 3.10 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535580 OK ( 3.04 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303235 OK ( 2.99 sec) NE-hybrid-HSE03-lda.inp -128.91384797314009 OK ( 2.92 sec) NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 2.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hybrid-2 (170 of 264) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nlmo (190 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gw-ic-model (184 of 264) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-4 (191 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753359 OK ( 9.14 sec) Cubic_RPA_RSE_H2.inp -1.174785704101150 OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ri-rpa-rse (181 of 264) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-8 (192 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467940 OK ( 0.06 sec) ch2o-2.inp -5.82159061359820 OK ( 0.14 sec) ch2o-3.inp -5.81373413468792 OK ( 0.16 sec) ch2o-r.inp -5.81373413468792 OK ( 0.16 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.08 sec) h2o-32_1.inp -131.08636939008767 OK ( 0.50 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.63 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 ( 0.62 sec) s2.inp -4.83731808711857 OK ( 0.16 sec) ch2o_atprop.inp -5.81281420275334 OK ( 0.10 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.36 sec) h2o-32_atprop.inp -131.08636939008767 OK ( 0.54 sec) co2_1.inp -8.55586246566686 OK ( 0.06 sec) co2_2.inp -8.55586246566685 OK ( 0.06 sec) co2_3.inp -8.55586246566685 OK ( 0.05 sec) si_kp1.inp -10.06358203475393 OK ( 0.77 sec) si_kp2.inp - OK ( 7.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/DFTB/regtest-nonscc (173 of 264) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-4-1 (193 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.31 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.29 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-epr-2 (183 of 264) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/SE/regtest_2 (194 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501134 OK ( 1.31 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.45 sec) H2O-32-xtb-ls-3.inp -92.315985244652239 OK ( 0.60 sec) H2O-32-xtb-ls-4.inp -92.315984055047508 OK ( 0.80 sec) H2O-32-xtb-ls-5.inp -92.315984900840121 OK ( 0.69 sec) H2O-32-xtb-ls-6.inp -92.315984055047508 OK ( 0.63 sec) H2O-32-xtb-ls-7.inp -92.315984880279302 OK ( 0.67 sec) H2O-32-xtb-ls-8.inp -92.315984903564328 OK ( 0.51 sec) H2O-xtb-tc2-1.inp -92.315984177511965 OK ( 0.74 sec) H2O-xtb-tc2-2.inp -92.315984177511268 OK ( 0.57 sec) H2O-32-xtb-trs4.inp -46.150675498649129 OK ( 0.40 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649129 OK ( 0.43 sec) h2o_vib.inp 1465.675518 OK ( 3.09 sec) tmol.inp -41.908538858132424 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/xTB/regtest-4 (180 of 264) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mp2-1 (195 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.724767496356163 OK ( 6.33 sec) H2O-rsLDAlrMP2.inp -16.899255585036187 OK ( 7.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-rs-dhft (185 of 264) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/DFTB/regtest (196 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346195351196 OK ( 7.07 sec) H2O_B2PLYP.inp -76.294872753305640 OK ( 3.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-double-hybrid-1 (189 of 264) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-10 (197 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260903 OK ( 2.26 sec) 2gly_IT-NEB-CV.inp -1.78745287510836 OK ( 5.12 sec) 2gly_IT-NEB-CV-res.inp -1.79824935441236 OK ( 1.94 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294934001 OK ( 7.99 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84485228179540 OK ( 6.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/NEB/regtest-4 (178 of 264) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sccs-2 (198 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.05 sec) crys_per_qmmm_anal.inp -0.03306937253909 OK ( 2.26 sec) crys_per_qmmm_spln.inp -0.03306936689207 OK ( 1.97 sec) crys_per_qmmm_none.inp -0.08375440741161 OK ( 1.36 sec) acn-qmmm-re.inp -14.78512402427910 OK ( 0.63 sec) acn-conn-1.inp -291.88277950530107 OK ( 2.15 sec) wat_nacl.inp -16.691503876246994 OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-4 (191 of 264) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-6-3 (199 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.22 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.22 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.26 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.26 sec) epc_1.inp -5.77019903377017 OK ( 0.28 sec) epc_2.inp -5.77017237051011 OK ( 0.22 sec) epc_3.inp -5.77019903377017 OK ( 0.23 sec) epc_4.inp -5.77021119370205 OK ( 0.26 sec) fdeb_1.inp - OK ( 1.25 sec) fdeb_2.inp - OK ( 1.04 sec) fdeb_3.inp - OK ( 0.94 sec) fdeb_4.inp - OK ( 1.12 sec) fdeb_5.inp - OK ( 0.97 sec) fdeb_6.inp - OK ( 1.44 sec) fdeb_7.inp - OK ( 1.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/xTB/regtest (187 of 264) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sym-4 (200 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 16.99 sec) acid_water_meta.inp -79.84585655596861 OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-meta (186 of 264) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-md-lgvregion (201 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052111626 OK ( 2.00 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.21 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.07 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.06 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.58 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.38 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.14 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.33 sec) dftd3src1.inp -0.02610167828267 OK ( 4.89 sec) dftd3src2.inp -0.01190472610032 OK ( 8.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dft-vdw-corr-1 (182 of 264) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hirshfeld (202 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-kp-3 cc1.inp -45.38964266770503 OK ( 28.53 sec) bn1.inp 27 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-kp-3 (179 of 264) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-almo-eda (203 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10530459905861 OK ( 7.44 sec) C2H4_GRRM.inp -13.92453880694745 OK ( 0.33 sec) h2o_GRRM.inp 1465.675518 OK ( 3.21 sec) C2H4_frozen_GRRM.inp -13.92453880694745 OK ( 0.30 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.30 sec) C2H4_SCINE.inp -13.13721155240723 OK ( 0.49 sec) h2o_SCINE.inp 1465.675518 OK ( 2.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-9 (188 of 264) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-2-1 (204 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586602 OK ( 10.61 sec) Si-nlmos.inp 118.5296581662 OK ( 9.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nlmo (190 of 264) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-1 (205 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.00 sec) G87_2.inp -0.145433971013E+01 OK ( 2.56 sec) G96.inp -0.136974966200E+01 OK ( 2.57 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.85 sec) water.inp -0.217671791223E-04 OK ( 0.82 sec) water_vel.inp 0.326955141887E-03 OK ( 0.91 sec) water_2.inp 0.210987116850E-02 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-8 (192 of 264) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ot-refine (206 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.49 sec) HeH-cdft-secant.inp -2.43380161366964 OK ( 2.25 sec) HeH-cdft-broyden-bt1.inp -2.43247404298130 OK ( 3.77 sec) HeH-cdft-broyden-bt2.inp -2.43226496743094 OK ( 3.79 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270791021000 OK ( 2.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-4-1 (193 of 264) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gapw-2 (207 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641247491 OK ( 8.02 sec) Si_bulk8-2.inp -31.297821641278571 OK ( 8.35 sec) Si_bulk8-3.inp -31.297821641283029 OK ( 7.87 sec) Si_bulk8-4.inp -31.297821641280361 OK ( 8.05 sec) Si_bulk8-5.inp -31.297821643847382 OK ( 8.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dft-filtermat (175 of 264) done in 44.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.74 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.74 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.69 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.74 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.56 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.75 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.65 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.74 sec) Si_tersoff_qmmm.inp -3418.06809308970514 OK ( 4.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/SE/regtest_2 (194 of 264) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dm-ls-scf-4 (208 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-1-1 (209 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012467 OK ( 6.17 sec) Li.inp -7.442887463667667 OK ( 7.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mp2-1 (195 of 264) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-all-electron (210 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049702956 OK ( 11.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sccs-2 (198 of 264) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-shell-pol (211 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.28 sec) He_1.inp -1.399307796698 OK ( 0.04 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.09 sec) F_2.inp -24.171954774816 OK ( 0.10 sec) F_3.inp -24.171954774816 OK ( 0.10 sec) F_4.inp -23.517790822115 OK ( 0.08 sec) F_5.inp -23.437623684262 OK ( 0.08 sec) U.inp -25598.253318868752 OK ( 5.05 sec) Ru.inp -15.9518066199 OK ( 2.36 sec) Ru_basis.inp -15.951806619855 OK ( 0.05 sec) Ru_conf.inp -15.9897774741 OK ( 4.77 sec) atom_1.inp -0.462506882641 OK ( 0.07 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.05 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 ( 0.03 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 ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.02 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046113 OK ( 0.22 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 3762956.0627537626 OK ( 0.15 sec) slater_7.inp -2.8616551305 OK ( 1.31 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.26 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766750971 OK ( 2.93 sec) C.inp -37.799871796427 OK ( 0.24 sec) C_ADMM.inp -37.758721798836 OK ( 0.19 sec) C_tpss.inp -37.801438870459 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/ATOM/regtest-2 (177 of 264) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-double-hybrid-2 (212 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.10 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.09 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.10 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.10 sec) epc_1.inp -4.07357205844601 OK ( 0.12 sec) epc_2.inp -4.07355023693330 OK ( 0.10 sec) epc_3.inp -4.10500910796087 OK ( 0.12 sec) epc_4.inp -4.07358020377115 OK ( 0.14 sec) fdeb_1.inp - OK ( 1.18 sec) fdeb_2.inp - OK ( 0.90 sec) fdeb_3.inp - OK ( 0.85 sec) fdeb_4.inp - OK ( 1.05 sec) fdeb_5.inp - OK ( 0.96 sec) fdeb_6.inp - OK ( 1.25 sec) fdeb_7.inp - OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/DFTB/regtest (196 of 264) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-excl-R (213 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073058538 OK ( 10.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-almo-eda (203 of 264) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-14 (214 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.11 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.21 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.17 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.20 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.18 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.13 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.61 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.58 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.65 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.70 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.19 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.34 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.27 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.24 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.70 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.89 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-10 (197 of 264) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-excl-G (215 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029996 OK ( 1.32 sec) langevin_regions-2.inp -34.29678091854695 OK ( 1.34 sec) langevin_regions-3.inp -34.28350497029996 OK ( 1.37 sec) langevin_regions-4.inp -34.28727330165908 OK ( 1.31 sec) langevin_regions-5.inp -34.36743843099325 OK ( 1.68 sec) langevin_regions-6.inp -34.36335813030995 OK ( 1.83 sec) langevin_regions-7.inp -34.37404120268136 OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-md-lgvregion (201 of 264) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/FE/regtest-1 (216 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 1.12 sec) NO2-ROKS.inp -203.77833570926882 OK ( 2.20 sec) C-levelshift.inp -37.44694658477724 OK ( 1.24 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 3.77 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gapw-2 (207 of 264) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hfx-2 (217 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.59 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.35 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 5.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-all-electron (210 of 264) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668717 OK ( 1.45 sec) water-cdft-1.inp 7.980507208154 OK ( 0.35 sec) water-cdft-2.inp 7.980507208154 OK ( 0.41 sec) water-cdft-3.inp 7.980507208154 OK ( 0.41 sec) water-cdft-4.inp 7.980507208154 OK ( 0.40 sec) water-cdft-5.inp 7.980507208154 OK ( 0.41 sec) water-cdft-6.inp 7.980507208154 OK ( 0.40 sec) water-cdft-9.inp 9.993315307080 OK ( 4.07 sec) water-cdft-7.inp 7.895327942825 OK ( 0.40 sec) water-cdft-8.inp 7.980463707323 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-1 (205 of 264) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nmr-3 (218 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508768 OK ( 3.81 sec) H2O_DSD-BLYP.inp -76.311305833143152 OK ( 3.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-double-hybrid-2 (212 of 264) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hybrid-1 (219 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-rtp-1 (220 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 0.30 sec) htest_2.inp -17.14603641519600 OK ( 0.30 sec) htest_3.inp -17.14603641519600 OK ( 0.39 sec) htest_4.inp -17.14603641519601 OK ( 0.39 sec) htest_5.inp -17.14603641519601 OK ( 0.37 sec) htest_6.inp -17.14603641519601 OK ( 0.48 sec) htest_7.inp -17.13771713041179 OK ( 0.36 sec) htest_8.inp -17.13771713041178 OK ( 0.38 sec) htest_9.inp -17.13771713041178 OK ( 0.51 sec) hlsd_1.inp -16.81101156813314 OK ( 0.67 sec) hlsd_2.inp -16.81101156813314 OK ( 0.73 sec) hlsd_3.inp -16.81101156813313 OK ( 0.58 sec) hlsd_4.inp -16.81101156813312 OK ( 0.65 sec) hlsd_5.inp -16.81101156813314 OK ( 0.67 sec) hlsd_6.inp -16.80070757658131 OK ( 0.76 sec) hlsd_7.inp -16.80070757658132 OK ( 0.72 sec) hlsd_8.inp -16.80070757658132 OK ( 0.98 sec) hlsd_9.inp -16.80070757658133 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hirshfeld (202 of 264) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-as (221 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 4.93 sec) H2-vib_tc.inp -5.75148845 OK ( 4.61 sec) H2O-2.inp -17.14619644944914 OK ( 0.84 sec) H2O-3.inp -17.14553123442894 OK ( 0.79 sec) H2O-4.inp -17.14677584577025 OK ( 0.81 sec) ZrO.inp -62.20561057734395 OK ( 0.49 sec) Ar-12.inp -21.04251999575907 OK ( 0.77 sec) Ar-13.inp -21.12624107439710 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-2-1 (204 of 264) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sym-3 (222 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 0.70 sec) h2o_ot_refine_2.inp -17.09533893327903 OK ( 0.73 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 0.93 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 0.81 sec) o2_ot_refine_1.inp -31.50322326962599 OK ( 1.42 sec) o2_ot_refine_2.inp -31.29867256671332 OK ( 1.36 sec) o2_ot_refine_diis_1.inp -31.68975974949758 OK ( 1.47 sec) o2_ot_refine_diis_2.inp -31.26277230138910 OK ( 1.30 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.31 sec) o2_ot_refine_roks.inp -31.23722653728789 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ot-refine (206 of 264) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/FARMING/regtest-1 (223 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137081321 OK ( 3.97 sec) si8_lsd_broy_wc_list.inp 992.1693046490 OK ( 4.26 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824570 OK ( 3.88 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 4.23 sec) c8_kerker.inp -44.11857062837819 OK ( 0.96 sec) c8_pmix.inp -43.56688833744318 OK ( 0.98 sec) c8_pmix_gapw.inp -41.11266625407766 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-gpw-6-3 (199 of 264) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-2 (224 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.17 sec) pot_input.inp 0.427871243040E-01 OK ( 0.05 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.08 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.08 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.07 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.06 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.07 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.06 sec) gmax.inp -0.108299222629E+01 OK ( 0.12 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.11 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.91 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.22 sec) argon.inp -0.211229963864E+00 OK ( 0.90 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.77 sec) water_1.inp 0.374760458659E-02 OK ( 1.01 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.12 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.15 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.16 sec) water_2.inp 0.268336530288E-02 OK ( 0.92 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-1-1 (209 of 264) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sym-1 (225 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429005148 OK ( 9.02 sec) input_shell.inp -178.836492432576136 OK ( 9.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-shell-pol (211 of 264) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sym-2 (226 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.46 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.70 sec) H2-rtp.inp -0.90223968349591 OK ( 0.97 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.26 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.91 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-rtp-1 (220 of 264) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ot-refine-2 (227 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705912359 OK ( 0.87 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912356 OK ( 0.80 sec) H2O-dft-ls-PROOT3.inp -17.031737715859990 OK ( 0.83 sec) H2O-dft-ls-PROOT4.inp -17.031737702677937 OK ( 0.84 sec) H2O-dft-ls-PROOT5.inp -17.031737600352219 OK ( 0.78 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156239 OK ( 0.79 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156235 OK ( 0.60 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156235 OK ( 0.84 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156161 OK ( 0.69 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162673 OK ( 0.76 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912359 OK ( 0.76 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912359 OK ( 0.67 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156235 OK ( 0.82 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156235 OK ( 0.87 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706156232 OK ( 0.70 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706156235 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-dm-ls-scf-4 (208 of 264) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 4.38 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.72 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nmr-3 (218 of 264) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/NEB/regtest-2 (228 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nmr-2 (229 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 1.04 sec) H2O-sl.inp -16.68704759379986 OK ( 1.28 sec) H2O-lsd-c.inp -16.68704759379992 OK ( 0.92 sec) H2O-lsd-sl.inp -16.68704759379986 OK ( 1.68 sec) H2O-lsd-c_ic.inp -16.68704759379992 OK ( 1.11 sec) H2O-lsd-sl_ic.inp -16.68704759379986 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hfx-2 (217 of 264) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-3-1 (230 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088573 OK ( 2.38 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104153 OK ( 2.08 sec) H2O-hybrid-pbe0.inp -76.31995335312668 OK ( 2.55 sec) H2O-hybrid-b3lyp.inp -76.37338940401851 OK ( 2.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-hybrid-1 (219 of 264) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-hirshfeld (231 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 4.68 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.69 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/FE/regtest-1 (216 of 264) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-optbas (232 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.82 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.27 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.72 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.08 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 1.01 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 2.18 sec) imp_test_11.inp 0.804574647188983 OK ( 0.01 sec) imp_test_12.inp 0.804574647188983 OK ( 0.02 sec) imp_test_21.inp 0.804574647188983 OK ( 0.01 sec) imp_test_22.inp 0.804574647188983 OK ( 0.01 sec) opbend_test.inp 3.691532536434223 OK ( 0.02 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.02 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 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 ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-14 (214 of 264) done in 20.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-as h2o.inp -17.12434837130650 OK ( 2.08 sec) be.inp -14.49107600944331 OK ( 7.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-as (221 of 264) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-spin-spin-1 (233 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ot-refine-3 (234 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.14 sec) farming-2.inp - OK ( 1.08 sec) farming-3.inp - OK ( 1.02 sec) farming-4.inp - OK ( 0.91 sec) farming-5.inp - OK ( 1.10 sec) farming-6.inp - OK ( 0.80 sec) farming-7.inp - OK ( 0.91 sec) farming-8.inp - OK ( 0.98 sec) farming-9.inp - OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/FARMING/regtest-1 (223 of 264) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sym-5 (235 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845330 OK ( 0.93 sec) opt-1.inp -.46916008E+03 OK ( 3.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-optbas (232 of 264) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-9 (236 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.44 sec) HeH-cdft-state-1.inp 0.048406444561 OK ( 1.87 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 1.78 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574729 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-3-1 (230 of 264) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mom-1 (237 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615065 OK ( 1.32 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.35 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.38 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.33 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.33 sec) HeH-cdft-3.inp 1.197176182544 OK ( 0.29 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-hirshfeld (231 of 264) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/TAMC/regtest (238 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.68 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.45 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.48 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.27 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.40 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.27 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.33 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.44 sec) HeH-cdft-5.inp 0.1451730892931 OK ( 0.69 sec) HeH-cdft-6.inp 0.1451730892936 OK ( 0.74 sec) HeH-cdft-7.inp 0.1451730892931 OK ( 0.73 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.32 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-cdft-2 (224 of 264) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-13 (239 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.20 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-nmr-2 (229 of 264) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/NEB/regtest-1 (240 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.79 sec) ch4-gapw-issc-2.inp 0.1124123675279298E+01 OK ( 0.91 sec) no-gapw-issc-1.inp 0.2411285287740236E+03 OK ( 0.89 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.33 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.64 sec) he-polar-1.inp 0.136258E+02 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-spin-spin-1 (233 of 264) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS (241 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.07 sec) 2gly_DIIS-NEB.inp -2.62726002521103 OK ( 1.54 sec) 2gly_DIIS-SD-NEB.inp -0.92697352471838 OK ( 0.84 sec) 2gly_DIIS-SD-2.inp -1.06490775360932 OK ( 1.22 sec) 2gly_DIIS-DNEB.inp -1.91989337360657 OK ( 1.13 sec) 2gly_DIIS-SM.inp 1.75820641299356 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/NEB/regtest-2 (228 of 264) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-11 (242 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.23 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.10 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.19 sec) c_32_Ca33Ge.inp - OK ( 0.12 sec) c_32_Ca7Ge.inp - OK ( 0.27 sec) c_32_causterite.inp - OK ( 0.12 sec) c_32_cferrite.inp - OK ( 0.69 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 ( 0.19 sec) c_32_Cu3Au.inp - OK ( 0.03 sec) c_32_diamond.inp - OK ( 0.10 sec) c_32_F3W3C.inp - OK ( 0.23 sec) c_32_fcc.inp - OK ( 0.07 sec) c_32_ferrite.inp - OK ( 0.13 sec) c_32_fluorite.inp - OK ( 0.25 sec) c_32_Ga4Ni3.inp - OK ( 0.29 sec) c_32_hausterite.inp - OK ( 0.11 sec) c_32_Heusler.inp - OK ( 0.33 sec) c_32_hferrite16.inp - OK ( 0.17 sec) c_32_hferrite54.inp - OK ( 0.20 sec) c_32_La2O3.inp - OK ( 0.10 sec) c_32_NaCl.inp - OK ( 0.20 sec) c_32_NbO.inp - OK ( 0.04 sec) c_32_NiTi2.inp - OK ( 0.17 sec) c_32_Pt3O4.inp - OK ( 0.08 sec) c_32_Sb2Tl7.inp - OK ( 0.13 sec) c_32_Si34.inp - OK ( 0.26 sec) c_32_Si46.inp - OK ( 0.19 sec) c_32_spinel.inp - OK ( 0.30 sec) c_32_UB12.inp - OK ( 0.20 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.03 sec) c_5_AgAuTe4.inp - OK ( 0.04 sec) c_5_AlCl3.inp - OK ( 0.05 sec) c_5_AsCu3S4.inp - OK ( 0.06 sec) c_5_aSe.inp - OK ( 0.12 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.08 sec) c_5_Au5Mn2.inp - OK ( 0.03 sec) c_5_AuTe2.inp - OK ( 0.04 sec) c_5_B2Pd5.inp - OK ( 0.07 sec) c_5_bSe.inp - OK ( 0.05 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.02 sec) c_5_CuO.inp - OK ( 0.03 sec) c_5_FeCaSi2O6.inp - OK ( 0.09 sec) c_5_GeS2.inp - OK ( 0.06 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.03 sec) c_5_NiTi.inp - OK ( 0.02 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.40 sec) c_5_PdSn2.inp - OK ( 0.04 sec) c_5_Pu.inp - OK ( 0.05 sec) c_5_ZrO2.inp - OK ( 0.06 sec) c_7_AgZn.inp - OK ( 0.03 sec) c_7_BiI3.inp - OK ( 0.02 sec) c_7_cubane.inp - OK ( 0.10 sec) c_7_FeTiO3.inp - OK ( 0.04 sec) c_7_PdAl.inp - OK ( 0.13 sec) c_8_AlF3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sym-4 (200 of 264) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/FE/regtest-3 (243 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/TAMC/regtest dimer.inp -31.336010769877401 OK ( 4.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/TAMC/regtest (238 of 264) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-spgr (244 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 0.38 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683764 OK ( 0.41 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232901 OK ( 0.67 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232900 OK ( 0.76 sec) h2o_ot_refine_3.inp -17.08884672065213 OK ( 0.25 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.26 sec) o2_ot_refine_3.inp -31.60858514413052 OK ( 0.43 sec) o2_ot_refine_4.inp -31.58768162895350 OK ( 0.34 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.14 sec) h2o_ot_precond_2.inp -16.06790080254975 OK ( 0.14 sec) h2o_ot_precond_3.inp -16.02559849783372 OK ( 0.19 sec) h2o_ot_precond_4.inp -15.85782186391533 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ot-refine-3 (234 of 264) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sto (245 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775297 OK ( 0.97 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 1.24 sec) 2gly_EB-NEB.inp 49.27319370383506 OK ( 1.01 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/NEB/regtest-1 (240 of 264) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SWARM/regtest-glbopt-1 (246 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS C.inp -5.33863059845550 OK ( 5.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS (241 of 264) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-properties/resp (247 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 0.80 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 0.68 sec) h2o_pbe_mom_s2.inp -16.85959056543651 OK ( 0.75 sec) h2o_pbe_mom_s3.inp -16.81975343065703 OK ( 0.65 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 0.84 sec) h2o_pbe_mom_t2.inp -16.87080862224982 OK ( 0.61 sec) h2o_pbe_mom_t3.inp -16.82720533371020 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-mom-1 (237 of 264) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-pao-3 (248 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sto H2O_t1.inp -75.65968909944584 OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sto (245 of 264) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/DFTB/regtest-debug (249 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-spgr copper.inp 225 OK ( 1.24 sec) quartz.inp 154 OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-spgr (244 of 264) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/optimize_input/regtest-1 (250 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669215 OK ( 0.24 sec) h2o_ot_chol_diis_1.inp -17.13847256795214 OK ( 0.31 sec) h2o_ot_lwdn_1.inp -17.09607220197871 OK ( 0.26 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.25 sec) o2_ot_chol_1.inp -31.70785812512629 OK ( 0.40 sec) o2_ot_chol_diis_1.inp -31.82229826058806 OK ( 0.42 sec) o2_ot_lwdn_1.inp -31.70373819277468 OK ( 0.36 sec) o2_ot_lwdn_diis_1.inp -31.81621403029272 OK ( 0.49 sec) h2o_ot_precond_2.inp -15.99989407904090 OK ( 0.10 sec) h2o_ot_precond_3.inp -15.99989407904090 OK ( 0.13 sec) h2o_ot_precond_5.inp -15.99918948167221 OK ( 0.15 sec) h2o_ot_precond_6.inp -15.99918948167221 OK ( 0.12 sec) h2o_ot_precond_7.inp -15.97103079420189 OK ( 0.15 sec) h2o_ot_precond_8.inp -15.97103079420188 OK ( 0.11 sec) h2o_ot_precond_10.inp -16.03148125390910 OK ( 0.14 sec) h2o_ot_precond_11.inp -16.03148125390910 OK ( 0.17 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.20 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.17 sec) no_ot_precond_5.inp -24.52785846600641 OK ( 0.18 sec) no_ot_precond_6.inp -24.52785846600640 OK ( 0.21 sec) no_ot_precond_7.inp -24.50843741735971 OK ( 0.22 sec) no_ot_precond_8.inp -24.50843741735971 OK ( 0.24 sec) no_ot_precond_10.inp -24.51330398781535 OK ( 0.17 sec) no_ot_precond_11.inp -24.51330398781534 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-ot-refine-2 (227 of 264) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/FE/regtest-2 (251 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 2.81 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/FE/regtest-3 (243 of 264) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-lsroks (252 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.29 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.19 sec) LJ10_mincrawl_1.inp -0.28422233E-01 OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SWARM/regtest-glbopt-1 (246 of 264) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.50 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.23 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.29 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.23 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 ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-9 (236 of 264) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/NEB/regtest-3 (253 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-linearscaling (254 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 6.02 sec) check_ex_14.inp 0.005020140884419 OK ( 0.05 sec) test_ex_14.inp 0.005020140884419 OK ( 0.07 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-2021-07-28_21-22-12/tests/Fist/regtest-13 (239 of 264) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/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 ( 0.28 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.22 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.21 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 ( 0.25 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.23 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 ( 0.24 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 ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-11 (242 of 264) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest-3-1 (255 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-lrigpw (256 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-lsroks O2.inp -31.43642997434278 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-lsroks (252 of 264) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-field (257 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.27 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.20 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.44 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/DFTB/regtest-debug (249 of 264) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-gauss (258 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.46 sec) CH3OH_periodic.inp 2.456029 OK ( 0.38 sec) graphite.inp -1.073313 OK ( 1.06 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.39 sec) graphite_REPEAT.inp 0.006058 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-properties/resp (247 of 264) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 2.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/FE/regtest-2 (251 of 264) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.78 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/NEB/regtest-3 (253 of 264) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-gal19 (259 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.08 sec) driver.inp 0.1072347063760515E+03 OK ( 0.46 sec) driver-restart.inp 0.1076965059321593E+03 OK ( 0.73 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/optimize_input/regtest-1 (250 of 264) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-gal21 (260 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-fftw (261 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/ATOM/regtest-libxc (262 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.70 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.45 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.34 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.50 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-pao-3 (248 of 264) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-spgr (263 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097652 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QMMM/QS/regtest-lrigpw (256 of 264) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-quip (264 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.49 sec) w3-filter.inp -51.14051793253210 OK ( 0.85 sec) w3-filter-2.inp -78.30555080313516 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-linearscaling (254 of 264) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-field efield.inp - OK ( 0.16 sec) dfield.inp - OK ( 0.11 sec) efield_md.inp 0.374760458659E-02 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-field (257 of 264) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-quip (264 of 264) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-fftw H2-big-1.inp -28.149134408985862 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-fftw (261 of 264) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.03 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/ATOM/regtest-libxc (262 of 264) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.08 sec) zro_print_atoms.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-spgr (263 of 264) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171516 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-gal19 (259 of 264) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.31 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.15 sec) H2.inp -0.037305167769230 OK ( 0.10 sec) H2O-MNDO.inp -12.913048351744974 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/SE/regtest-3-1 (255 of 264) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-gal21 test_gal21.inp -2.729695004946011 OK ( 1.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-gal21 (260 of 264) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.14 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.15 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 ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.13 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 ( 0.15 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.15 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 ( 0.10 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.11 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.13 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.10 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-2021-07-28_21-22-12/tests/Fist/regtest-excl-R (213 of 264) done in 44.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.10 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.13 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.14 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.11 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.12 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.12 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.10 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.10 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 ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/Fist/regtest-excl-G (215 of 264) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/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 ( 0.10 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.09 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 ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.04 sec) c_27_FeB.inp - OK ( 0.07 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.06 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.06 sec) c_27_MgB2C2.inp - OK ( 0.16 sec) c_27_MgB4.inp - OK ( 0.07 sec) c_27_MnP.inp - OK ( 0.05 sec) c_27_MoPt2.inp - OK ( 0.03 sec) c_27_PbCl2.inp - OK ( 0.05 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.07 sec) c_27_Sb2S3.inp - OK ( 0.07 sec) c_27_sGa.inp - OK ( 0.02 sec) c_27_SnS.inp - OK ( 0.03 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.12 sec) c_27_TiS2.inp - OK ( 0.05 sec) c_27_TlF.inp - OK ( 0.03 sec) c_28_aHg.inp - OK ( 0.02 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.07 sec) c_28_CoU.inp - OK ( 0.03 sec) c_28_CuPt.inp - OK ( 0.02 sec) c_28_Ga4Ni.inp - OK ( 0.07 sec) c_28_NH3.inp - OK ( 0.10 sec) c_28_NiSSb.inp - OK ( 0.04 sec) c_29_Al12W.inp - OK ( 0.07 sec) c_29_aN2.inp - OK ( 0.03 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.23 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.07 sec) c_2_aPu.inp - OK ( 0.09 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.16 sec) c_31_AsCu3S4.inp - OK ( 0.03 sec) c_31_C3Pu2.inp - OK ( 0.07 sec) c_31_cl16.inp - OK ( 0.04 sec) c_31_Cu5Zn8.inp - OK ( 0.08 sec) c_31_Fe4C.inp - OK ( 0.03 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 ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sym-3 (222 of 264) done in 36.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.08 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.02 sec) c_10_bB.inp - OK ( 0.63 sec) c_10_Bi2Te3.inp - OK ( 0.03 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.05 sec) c_10_caswellsiverite.inp - OK ( 0.04 sec) c_10_Fe7W6.inp - OK ( 0.05 sec) c_10_H3Ho.inp - OK ( 0.14 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.05 sec) c_10_Mo2B5.inp - OK ( 0.05 sec) c_10_omega.inp - OK ( 0.03 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.04 sec) c_12_BPO4.inp - OK ( 0.03 sec) c_13_MoNi4.inp - OK ( 0.04 sec) c_13_PdS.inp - OK ( 0.06 sec) c_13_Te4Ti5.inp - OK ( 0.04 sec) c_14_cristaobalite.inp - OK ( 0.04 sec) c_14_keatite.inp - OK ( 0.16 sec) c_14_ST12.inp - OK ( 0.04 sec) c_15_BaS3.inp - OK ( 0.03 sec) c_15_chalcopyrite.inp - OK ( 0.04 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.04 sec) c_17_Al2Cu.inp - OK ( 0.04 sec) c_17_Al3Ti.inp - OK ( 0.05 sec) c_17_Al3Zr.inp - OK ( 0.05 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.04 sec) c_17_aPa.inp - OK ( 0.04 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 ( 0.02 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.04 sec) c_17_bU.inp - OK ( 0.08 sec) c_17_Cu2Sb.inp - OK ( 0.04 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.06 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 ( 0.05 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-2021-07-28_21-22-12/tests/QS/regtest-sym-1 (225 of 264) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/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-2021-07-28_21-22-12/tests/Fist/regtest-gauss (258 of 264) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.07 sec) c_17_sCrFe.inp - OK ( 0.13 sec) c_17_SeTl.inp - OK ( 0.04 sec) c_17_Si2U3.inp - OK ( 0.05 sec) c_17_SiU3.inp - OK ( 0.06 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 ( 0.08 sec) c_1_AsKSe2.inp - OK ( 0.05 sec) c_1_FeS2.inp - OK ( 0.04 sec) c_21_bainite.inp - OK ( 0.04 sec) c_21_bquartz.inp - OK ( 0.05 sec) c_21_CrSi2.inp - OK ( 0.04 sec) c_21_Mg2Ni.inp - OK ( 0.05 sec) c_22_Al5C3N.inp - OK ( 0.08 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.03 sec) c_22_moissanite4.inp - OK ( 0.04 sec) c_22_moissanite6.inp - OK ( 0.05 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.05 sec) c_23_Fe2P.inp - OK ( 0.05 sec) c_23_KAgCN2.inp - OK ( 0.10 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.04 sec) c_24_AlCCr2.inp - OK ( 0.04 sec) c_24_AlN3Ti4.inp - OK ( 0.10 sec) c_24_AsTi.inp - OK ( 0.05 sec) c_24_BNk.inp - OK ( 0.04 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.05 sec) c_24_CMo.inp - OK ( 0.09 sec) c_24_CoSn.inp - OK ( 0.03 sec) c_24_Ctb.inp - OK ( 0.06 sec) c_24_Cu2Te.inp - OK ( 0.02 sec) c_24_CuS.inp - OK ( 0.04 sec) c_24_graphite.inp - OK ( 0.04 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.03 sec) c_24_InNi2.inp - OK ( 0.06 sec) c_24_lavesC14.inp - OK ( 0.05 sec) c_24_lavesC36.inp - OK ( 0.09 sec) c_24_Li3N.inp - OK ( 0.03 sec) c_24_LiBC.inp - OK ( 0.04 sec) c_24_londsalite.inp - OK ( 0.04 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 ( 0.01 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 ( 0.04 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 ( 0.07 sec) c_27_aU.inp - OK ( 0.01 sec) c_27_bP.inp - OK ( 0.02 sec) c_27_C3Cr7.inp - OK ( 0.15 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-2021-07-28_21-22-12/tests/QS/regtest-sym-2 (226 of 264) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.05 sec) c_8_Fe2P.inp - OK ( 0.04 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.06 sec) c_9_moissanite.inp - OK ( 0.04 sec) c_9_NiS.inp - OK ( 0.03 sec) c_s24_CrCl3.inp - OK ( 0.09 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.01 sec) G_C3h.inp - OK ( 0.02 sec) G_C3.inp - OK ( 0.01 sec) G_C3v.inp - OK ( 0.01 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 ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.01 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.01 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 ( 0.01 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 ( 0.02 sec) G_Cs.inp - OK ( 0.02 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 ( 0.02 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-2021-07-28_21-22-12/tests/QS/regtest-sym-5 (235 of 264) done in 30.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_21-22-12 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=79.79, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=29.524000000000033, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=19.510599999999837, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=12.216999999999999, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=8.184000000000005, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=4.518000000000002, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3394 Total number of tests 3394 GREPME 0 0 3394 0 3394 X Summary: correct: 3394 / 3394; 13min Status: OK -------------------------------------------------------------------------- Regtest took 794.00 seconds. -------------------------------------------------------------------------- Wed Jul 28 21:35:25 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-07-28 21:35:25+00:00