StartDate: 2021-05-14 11:02:43+00:00 CpuId: 32x Intel Xeon W 2000 / Scalable Bronze 3000 / Silver 4000 / Gold 5000 / 6000 / Platinum 8000 (Skylake), 14nm CommitSHA: d1bae2796f8b0f5158495e0858570007f519b8eb CommitTime: 2021-05-14 00:06:29 +0200 CommitAuthor: Frederick Stein CommitSubject: Adjust arch files to removed SRLDA functional Trying to pull image cp2k-toolchain-openmpi... image not found. #################### Building Image cp2k-toolchain-openmpi #################### Dockerfile: /tools/toolchain/Dockerfile Build-Args: LIBINT_LMAX=4 MPI_MODE=openmpi Sending build context to Docker daemon 506.9kB Step 1/33 : ARG BASE_IMAGE=ubuntu:20.04 Step 2/33 : FROM ${BASE_IMAGE} 20.04: Pulling from library/ubuntu 345e3491a907: Already exists 57671312ef6f: Already exists 5e9250ddb7d0: Already exists Digest: sha256:cf31af331f38d1d7158470e095b132acd126a7180a54f263d386da88eb681d93 Status: Downloaded newer image for ubuntu:20.04 ---> 7e0aa2d69a15 Step 3/33 : ARG MPI_MODE=mpich ---> Using cache ---> 17dbc7c6ea91 Step 4/33 : ARG LIBINT_LMAX=5 ---> Using cache ---> c9060d277b11 Step 5/33 : ARG BASE_IMAGE ---> Using cache ---> f3f77403f25e Step 6/33 : USER root ---> Using cache ---> c2c5a8914c84 Step 7/33 : COPY ./install_requirements*.sh ./ ---> Using cache ---> 3e703ec43efe Step 8/33 : RUN ./install_requirements.sh ${BASE_IMAGE} ---> Using cache ---> 786381b191ef Step 9/33 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 04e6bfb24852 Step 10/33 : RUN mkdir scripts ---> Using cache ---> acfcbbe21f8f Step 11/33 : COPY ./scripts/VERSION ./scripts/parse_if.py ./scripts/tool_kit.sh ./scripts/common_vars.sh ./scripts/signal_trap.sh ./scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> 65261dc02294 Step 12/33 : COPY ./install_cp2k_toolchain.sh . ---> Using cache ---> fcb07d82e0e2 Step 13/33 : RUN ./install_cp2k_toolchain.sh --install-all --mpi-mode=${MPI_MODE} --libint-lmax=${LIBINT_LMAX} --dry-run ---> Using cache ---> 64a9ebdb9248 Step 14/33 : COPY ./scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> a7ca2cca3bdb Step 15/33 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 3fc9e9672ba0 Step 16/33 : COPY ./scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 37d341c098a0 Step 17/33 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> d1538e2d1832 Step 18/33 : COPY ./scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 80f848d46403 Step 19/33 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> caa3aa9c81c0 Step 20/33 : COPY ./scripts/stage3/ ./scripts/stage3/ ---> 40f7e137d75d Step 21/33 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in d1ab09f020a9 ==================== Installing LIBINT ==================== libint-v2.6.0-cp2k-lmax-4.tgz: OK Checksum of libint-v2.6.0-cp2k-lmax-4.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4 Step libint took 295.00 seconds. ==================== Installing LIBXC ==================== libxc-5.1.4.tar.gz: OK Checksum of libxc-5.1.4.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-5.1.4 Step libxc took 95.00 seconds. Removing intermediate container d1ab09f020a9 ---> 3f069bfc04c3 Step 22/33 : COPY ./scripts/stage4/ ./scripts/stage4/ ---> 82caf6481f04 Step 23/33 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 6ed570969411 ==================== Installing libsmm ==================== Searching for an optimised libsmm binary from CP2K website No optimised binary found ... Searching for a generic libsmm binary from CP2K website A generic libsmm libsmm_dnn_x86_64-latest.a is available. Consider building and contributing to CP2K an optimized libsmm for your x86_64 skylakex using the toolkit in tools/build_libsmm provided in cp2k package libsmm_dnn_x86_64-latest.a: OK Checksum of libsmm_dnn_x86_64-latest.a Ok Step libsmm took 3.00 seconds. ==================== Installing Libxsmm ==================== libxsmm-1.16.1.tar.gz: OK Checksum of libxsmm-1.16.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-1.16.1 Step libxsmm took 20.00 seconds. ==================== Installing ScaLAPACK ==================== scalapack-2.1.0.tgz: OK Checksum of scalapack-2.1.0.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.1.0 patching file BLACS/TESTING/CMakeLists.txt patching file PBLAS/TESTING/CMakeLists.txt patching file PBLAS/TIMING/CMakeLists.txt patching file SRC/pclarf.f patching file SRC/pclarfc.f patching file SRC/pclarz.f patching file SRC/pclarzc.f patching file SRC/pclattrs.f patching file SRC/pclawil.f patching file SRC/pctrevc.f patching file SRC/pdhseqr.f patching file SRC/pdlacon.f patching file SRC/pdlarf.f patching file SRC/pdlarz.f patching file SRC/pdlawil.f patching file SRC/pdstebz.f patching file SRC/pdtrord.f patching file SRC/pdtrsen.f patching file SRC/pshseqr.f patching file SRC/pslacon.f patching file SRC/pslarf.f patching file SRC/pslarz.f patching file SRC/pslawil.f patching file SRC/psstebz.f patching file SRC/pstrord.f patching file SRC/pstrsen.f patching file SRC/pzlarf.f patching file SRC/pzlarfc.f patching file SRC/pzlarz.f patching file SRC/pzlarzc.f patching file SRC/pzlattrs.f patching file SRC/pzlawil.f patching file SRC/pztrevc.f patching file TESTING/EIG/CMakeLists.txt patching file TESTING/LIN/CMakeLists.txt Step scalapack took 46.00 seconds. ==================== Installing cosma ==================== cosma-2.2.0.tar.gz: OK Checksum of cosma-2.2.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/cosma-2.2.0 Step cosma took 23.00 seconds. Removing intermediate container 6ed570969411 ---> 3d6d3ec5994d Step 24/33 : COPY ./scripts/stage5/ ./scripts/stage5/ ---> ac67442f6a17 Step 25/33 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 6b33531ac077 ==================== Installing ELPA ==================== elpa-2020.11.001.tar.gz: OK Checksum of elpa-2020.11.001.tar.gz Ok patching file nvcc_wrap Installing from scratch into /opt/cp2k-toolchain/install/elpa-2020.11.001/cpu Step elpa took 211.00 seconds. ==================== Installing PT-Scotch ==================== scotch_6.0.0.tar.gz: OK Checksum of scotch_6.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/scotch-6.0.0 Step ptscotch took 7.00 seconds. ==================== Installing SuperLU_DIST ==================== superlu_dist_6.1.0.tar.gz: OK Checksum of superlu_dist_6.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/superlu_dist-6.1.0 Step superlu took 11.00 seconds. ==================== Installing PEXSI ==================== pexsi_v1.2.0.tar.gz: OK Checksum of pexsi_v1.2.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pexsi-1.2.0 Step pexsi took 85.00 seconds. Removing intermediate container 6b33531ac077 ---> 561ee1a6f89c Step 26/33 : COPY ./scripts/stage6/ ./scripts/stage6/ ---> 49d3c65ebea7 Step 27/33 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in e6ae2a42c0d3 ==================== Installing QUIP ==================== QUIP-b4336484fb65b0e73211a8f920ae4361c7c353fd.tar.gz: OK Checksum of QUIP-b4336484fb65b0e73211a8f920ae4361c7c353fd.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd Step quip took 338.00 seconds. ==================== Installing gsl ==================== gsl-2.6.tar.gz: OK Checksum of gsl-2.6.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.6 Step gsl took 89.00 seconds. ==================== Installing PLUMED ==================== plumed-2.6.2.tgz: OK Checksum of plumed-2.6.2.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/plumed-2.6.2 Step plumed took 82.00 seconds. Removing intermediate container e6ae2a42c0d3 ---> 8a701c572983 Step 28/33 : COPY ./scripts/stage7/ ./scripts/stage7/ ---> 54397efa90f2 Step 29/33 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 7936b9f55a26 ==================== Installing hdf5 ==================== hdf5-1.12.0.tar.bz2: OK Checksum of hdf5-1.12.0.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.12.0 Step hdf5 took 164.00 seconds. ==================== Installing libvdwxc ==================== libvdwxc-0.4.0.tar.gz: OK Checksum of libvdwxc-0.4.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.4.0 Step libvdwxc took 14.00 seconds. ==================== Installing spglib ==================== spglib-1.16.0.tar.gz: OK Checksum of spglib-1.16.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-1.16.0 Step spglib took 2.00 seconds. ==================== Installing libvori ==================== libvori-210412.tar.gz: OK Checksum of libvori-210412.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-210412 Step libvori took 25.00 seconds. Removing intermediate container 7936b9f55a26 ---> 9a56fdac928e Step 30/33 : COPY ./scripts/stage8/ ./scripts/stage8/ ---> c6d6f666553b Step 31/33 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 586a59396ee8 ==================== Installing spfft ==================== SpFFT-0.9.13.tar.gz: OK Checksum of SpFFT-0.9.13.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-0.9.13 Step spfft took 6.00 seconds. ==================== Installing spla ==================== SpLA-1.2.1.tar.gz: OK Checksum of SpLA-1.2.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.2.1 Step spla took 9.00 seconds. ==================== Installing SIRIUS ==================== SIRIUS-7.0.2.tar.gz: OK Checksum of SIRIUS-7.0.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.0.2 Step sirius took 126.00 seconds. Removing intermediate container 586a59396ee8 ---> 0034828170d3 Step 32/33 : COPY ./scripts/arch_base.tmpl ./scripts/generate_arch_files.sh ./scripts/ ---> 19777389a4ed Step 33/33 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in bdc2637025e0 ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_valgrind.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_valgrind.psmp ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 32 ARCH=local VERSION="ssmp sdbg psmp pdbg" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for valgrind versions are named "local_valgrind.*" arch files for coverage versions are named "local_coverage.*" Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers. It is possible to use the provided CP2K arch files as guidance. Removing intermediate container bdc2637025e0 ---> 1168a3204cf8 Successfully built 1168a3204cf8 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-toolchain-openmpi-arch-f73:gittree-204a562-buildargs-c7d4c98 Pushing image cp2k-toolchain-openmpi... done. Trying to pull image cp2k-openmpi-psmp... image not found. #################### Building Image cp2k-openmpi-psmp #################### Dockerfile: /tools/docker/Dockerfile.test_psmp Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-openmpi-arch-f73:gittree-204a562-buildargs-c7d4c98 Sending build context to Docker daemon 74.24kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 1168a3204cf8 Step 3/9 : WORKDIR /workspace ---> Running in a26b07c7d568 Removing intermediate container a26b07c7d568 ---> aaf1aff6465e Step 4/9 : COPY ./scripts/install_basics.sh . ---> 12e4f50a09de Step 5/9 : RUN ./install_basics.sh ---> Running in b48683f48668 Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpopt0:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 14718 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-14_amd64.deb ... Unpacking libpopt0:amd64 (1.16-14) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.3-8_amd64.deb ... Unpacking rsync (3.1.3-8) ... Setting up libpopt0:amd64 (1.16-14) ... Setting up rsync (3.1.3-8) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Processing triggers for libc-bin (2.31-0ubuntu9.2) ... done. Cloning cp2k repository... done. Removing intermediate container b48683f48668 ---> fc3d66904f72 Step 6/9 : COPY ./scripts/install_regtest.sh . ---> ec338c42a92f Step 7/9 : RUN ./install_regtest.sh local psmp ---> Running in 09ba2e86b7b1 './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_valgrind.psmp' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.psmp' './local_valgrind.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.ssmp' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Removing intermediate container 09ba2e86b7b1 ---> f3ff2b2de2e7 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> e1308ba59c65 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "psmp"] ---> Running in 5428811c8f81 Removing intermediate container 5428811c8f81 ---> 0c708a8e9d9c Successfully built 0c708a8e9d9c Successfully tagged gcr.io/cp2k-org-project/img_cp2k-openmpi-psmp-arch-f73:gittree-3b5c76b-buildargs-8fe7518 Pushing image cp2k-openmpi-psmp... done. #################### Running Image cp2k-openmpi-psmp #################### ========== Fetching Git Commit ========== CommitSHA: d1bae2796f8b0f5158495e0858570007f519b8eb CommitTime: 2021-05-14 00:06:29 +0200 CommitAuthor: Frederick Stein CommitSubject: Adjust arch files to removed SRLDA functional ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 55 input files and 0 errors. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/psmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version psmp -cp2kdir ../../../ -mpiexec 'mpiexec --bind-to none --allow-run-as-root' *************************** testing started ****************************** started on Fri May 14 11:50:56 UTC 2021 configuration: local-psmp regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56 regtesting location last dir: /workspace/cp2k/regtesting/local/psmp/LAST-local-psmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 2 OMP_NUM_THREADS = 2 cp2k_run_prefix = mpiexec --bind-to none --allow-run-as-root -np 2 cp2k_run_postfix = cp2k_prefix = mpiexec --bind-to none --allow-run-as-root -np 2 /workspace/cp2k/regtesting/local/psmp/../../..//exe/local/cp2k.psmp cp2k_postfix = cp2k_version = psmp 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: d1bae2796f8b0f5158495e0858570007f519b8eb Commmit SHA of submodule in exts/dbcsr: 46cd0928465ee6bf21d82e5aac0a1970dcb54501 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2021-05-14 00:06:29 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Adjust arch files to removed SRLDA functional --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115556 115556 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ 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 = mpif90 LD = mpif90 # DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__COSMA -D__ELPA -D__LIBPEXSI -D__QUIP -D__GSL -D__PLUMED2 -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SPLA -D__SIRIUS # 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/openmpi-4.0.5/include' -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-4/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/include/elpa_openmp-2020.11.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/include/elpa_openmp-2020.11.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/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/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.13/include' -I'/opt/cp2k-toolchain/install/SpLA-1.2.1/include' -I/opt/cp2k-toolchain/install/sirius-7.0.2/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/openmpi-4.0.5/include' -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-4/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/include/elpa_openmp-2020.11.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/include/elpa_openmp-2020.11.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/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/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.13/include' -I'/opt/cp2k-toolchain/install/SpLA-1.2.1/include' -I/opt/cp2k-toolchain/install/sirius-7.0.2/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openmpi-4.0.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openmpi-4.0.5/lib' -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-4/lib' -L'/opt/cp2k-toolchain/install/libxc-5.1.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.4/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/scalapack-2.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -L'/opt/cp2k-toolchain/install/cosma-2.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/cosma-2.2.0/lib' -L'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -L'/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-1.2.0/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/plumed-2.6.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.6.2/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/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/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-0.9.13/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.13/lib' -L'/opt/cp2k-toolchain/install/SpLA-1.2.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpLA-1.2.1/lib' -L'/opt/cp2k-toolchain/install/sirius-7.0.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.0.2/lib' LIBS = -lsirius -lspla -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -lplumed -ldl -lstdc++ -lz -ldl -lgsl -lgslcblas -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lcosma_pxgemm -lcosma -lgrid2grid -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lopenblas -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (psmp) =========== mpif90 --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 (psmp) =========== /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 (psmp) =========== 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 (psmp) ========== 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 (psmp) ========= /usr/bin/env python3 --version Python 3.8.5 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0 (2020-12-09) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=psmp (make output is written to /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/make.out) make -j 32 ARCH=local VERSION=psmp went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/psmp/../../..//exe/local/cp2k.psmp : linux-vdso.so.1 (0x00007ffc16ed1000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.13/lib/libspfft.so.0 (0x00007fa8189cf000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007fa818980000) libhdf5.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5.so.200 (0x00007fa81848b000) libhdf5_hl.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5_hl.so.200 (0x00007fa818465000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumed.so (0x00007fa81845c000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fa818452000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libstdc++.so.6 (0x00007fa81827b000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007fa81825f000) libgsl.so.25 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgsl.so.25 (0x00007fa817fa7000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgslcblas.so.0 (0x00007fa817f6a000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fa817f47000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007fa817f30000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007fa817c93000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007fa817c8b000) libmpi.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.5/lib/libmpi.so.40 (0x00007fa817b76000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.10/lib/libopenblas.so.0 (0x00007fa816fd4000) libmpi_usempif08.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.5/lib/libmpi_usempif08.so.40 (0x00007fa816f9c000) libmpi_usempi_ignore_tkr.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.5/lib/libmpi_usempi_ignore_tkr.so.40 (0x00007fa816f8f000) libmpi_mpifh.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.5/lib/libmpi_mpifh.so.40 (0x00007fa816f23000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgfortran.so.5 (0x00007fa816c6a000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fa816b1b000) libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 (0x00007fa816aef000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgomp.so.1 (0x00007fa816aae000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgcc_s.so.1 (0x00007fa816a94000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libquadmath.so.0 (0x00007fa816a49000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fa816857000) /lib64/ld-linux-x86-64.so.2 (0x00007fa818a09000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumedKernel.so (0x00007fa816055000) libopen-rte.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.5/lib/libopen-rte.so.40 (0x00007fa815f9f000) libopen-pal.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.5/lib/libopen-pal.so.40 (0x00007fa815ea6000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007fa815e99000) libutil.so.1 => /lib/x86_64-linux-gnu/libutil.so.1 (0x00007fa815e94000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack quip smm_dnn smm xsmm plumed2 spglib sirius libvori libbqb Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/test/UNIT/parallel_rng_types_unittest (1 of 274) Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/test/UNIT/memory_utilities_unittest (2 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/UNIT/parallel_rng_types_unittest (1 of 274) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/UNIT/memory_utilities_unittest (2 of 274) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/test/UNIT/libcp2k_unittest (3 of 274) Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/test/UNIT/grid_unittest (4 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-grid (5 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-corr_dipm (6 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-admm-gapw (7 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-rs-dhft (8 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/UNIT/grid_unittest grid_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/UNIT/grid_unittest (4 of 274) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sos-mp2-lr (9 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/UNIT/libcp2k_unittest (3 of 274) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-rpa-lr (10 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mp2-lr (11 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-xastdp (12 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.724767496356116 OK ( 4.64 sec) H2O-rsLDAlrMP2.inp -16.899255585036229 OK ( 4.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-rs-dhft (8 of 274) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gw2x (13 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661936 OK ( 5.71 sec) H2O-sos-mp2-lr.inp -16.861066997408003 OK ( 5.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sos-mp2-lr (9 of 274) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-negf (14 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 2.73 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 9.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-corr_dipm (6 of 274) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-negf-fft (15 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254477362 OK ( 0.20 sec) simple_non-ortho_grid_validate.inp -18.04976254477366 OK ( 0.36 sec) simple_non-ortho_grid_ref.inp -18.04976254477411 OK ( 0.27 sec) simple_non-ortho_grid_dgemm.inp -18.05635361765906 OK ( 0.39 sec) simple_ortho_grid_auto.inp -21.04944231395059 OK ( 0.50 sec) simple_ortho_grid_validate.inp -21.04944231395060 OK ( 0.58 sec) simple_ortho_grid_ref.inp -21.04944231395059 OK ( 0.56 sec) simple_ortho_grid_dgemm.inp -21.04944231897074 OK ( 0.51 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472391000 OK ( 3.64 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857472591240 OK ( 4.51 sec) H2O-1_ortho_grid_auto.inp -17.17857476450144 OK ( 3.51 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476455105 OK ( 3.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-grid (5 of 274) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ri-rpa-axk (16 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265956 OK ( 5.00 sec) H2O-mp2-gpw-lr.inp -16.964068900721969 OK ( 3.05 sec) H2O-ri-mp2-lr.inp -16.861821881786021 OK ( 3.93 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033291 OK ( 12.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mp2-lr (11 of 274) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ri-rpa-rse (17 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958559912 OK ( 5.07 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018898 OK ( 3.34 sec) H2O-rpa-axk-lr.inp -16.840956522834890 OK ( 8.67 sec) H2O-rpa-cubic-lr.inp -16.867724875643379 OK ( 5.36 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482754056 OK ( 2.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-rpa-lr (10 of 274) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-hirshfeld-2 (18 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-negf li_chain.inp - OK ( 24.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-negf (14 of 274) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-hirshfeld (19 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753357 OK ( 6.67 sec) Cubic_RPA_RSE_H2.inp -1.174785704101151 OK ( 1.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ri-rpa-rse (17 of 274) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SIRIUS/regtest-1 (20 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.39 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 0.79 sec) HeH-cdft-state-2.inp 1.849710970125 OK ( 1.60 sec) HeH-mixed-cdft-1.inp 204.357138289218 OK ( 0.57 sec) HeH-mixed-cdft-2.inp 154.149819064051 OK ( 0.57 sec) HeH-mixed-cdft-3.inp -2.80477609770118 OK ( 0.59 sec) HeH-mixed-cdft-8.inp 204.357138289219 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-hirshfeld-2 (18 of 274) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-embed (21 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 30.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-negf-fft (15 of 274) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-pod (22 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615065 OK ( 1.25 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.47 sec) H-noconstraint.inp -0.45734465780296 OK ( 0.53 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.32 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.32 sec) HeH-cdft-3.inp 1.197176182544 OK ( 0.38 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-hirshfeld (19 of 274) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-debug-1 (23 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405793180 OK ( 14.87 sec) RPA_AXK_H2O_svd.inp -17.230359322897876 OK ( 13.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ri-rpa-axk (16 of 274) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-debug-2 (24 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 5.47 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 5.78 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 4.82 sec) O2-HF-uks.inp 524.866496 OK ( 3.03 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 17.18 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 2.58 sec) Ne-pbc-truncated.inp 919.922795 OK ( 3.38 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 7.93 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 9.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gw2x (13 of 274) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-debug-3 (25 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918438 OK ( 4.88 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918444 OK ( 4.99 sec) CH3-BP-CAUCHY.inp -7.34857884918445 OK ( 5.30 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959389 OK ( 3.86 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 7.05 sec) H2O-ADMMP-OPTX.inp -16.84585714177487 OK ( 2.75 sec) O2-triplet-ADMMS.inp -31.32005439223513 OK ( 14.60 sec) MD-1.inp -8.05212222518180 OK ( 12.14 sec) H2-geo-ALL.inp -1.15560300364648 OK ( 9.99 sec) MD-2-ALL.inp -8.05318571883493 OK ( 10.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-admm-gapw (7 of 274) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-diag (26 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 1.23 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.03 sec) H2O-B3LYP-full.inp 519.822873 OK ( 5.32 sec) H2O-B3LYP-full-restart.inp - OK ( 1.13 sec) CO-PBE0.inp 519.471902 OK ( 3.83 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 6.39 sec) H2O-32-ot_solver.inp 500.422869 OK ( 11.61 sec) Ne-pbc-truncated.inp 890.773794 OK ( 2.99 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 4.00 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 2.49 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 2.90 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 2.92 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 13.81 sec) CH3-PBE-uks.inp 265.243341 OK ( 10.32 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 2.36 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 2.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-xastdp (12 of 274) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/xTB/regtest-1 (27 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212970 OK ( 7.45 sec) helium-pbe-4A.inp -5.08059541363933 OK ( 9.84 sec) helium-pbe-5A.inp -5.08297666385503 OK ( 5.57 sec) ethylene-pbe-4A.inp -26.56120428945604 OK ( 9.61 sec) furane-pbe-4A.inp -80.83277823390648 OK ( 25.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-pod (22 of 274) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/xTB/regtest-2 (28 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 8.03 sec) h2o_polar.inp 0.164538039002E+02 OK ( 10.22 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 6.05 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 7.67 sec) h2o_gga.inp 0.163373158129E+02 OK ( 20.86 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 22.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-debug-1 (23 of 274) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/xTB/regtest-3 (29 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 25.20 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 25.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-debug-3 (25 of 274) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/xTB/regtest-4 (30 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331293907E+02 OK ( 22.91 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 23.10 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 13.39 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 29.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-debug-2 (24 of 274) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/xTB/regtest-5 (31 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501120 OK ( 1.42 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.47 sec) H2O-32-xtb-ls-3.inp -92.315985244652140 OK ( 0.57 sec) H2O-32-xtb-ls-4.inp -92.315984055047466 OK ( 0.71 sec) H2O-32-xtb-ls-5.inp -92.315984900840064 OK ( 0.65 sec) H2O-32-xtb-ls-6.inp -92.315984055047466 OK ( 0.62 sec) H2O-32-xtb-ls-7.inp -92.315984880279345 OK ( 0.61 sec) H2O-32-xtb-ls-8.inp -92.315984903564384 OK ( 0.62 sec) H2O-xtb-tc2-1.inp -92.315984177510941 OK ( 0.53 sec) H2O-xtb-tc2-2.inp -92.315984177511325 OK ( 0.61 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.37 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.46 sec) h2o_vib.inp 1465.664690 OK ( 2.05 sec) tmol.inp -41.908538858132438 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/xTB/regtest-4 (30 of 274) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/xTB/regtest-debug (32 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 1.52 sec) H2O-field-gopt-lsd.inp -5.76960970095175 OK ( 2.77 sec) H2O-field.inp - OK ( 10.71 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.57 sec) HF-field.inp -5.62817044142137 OK ( 1.23 sec) HF-field-gopt.inp -5.66007154678979 OK ( 0.98 sec) HF-field-debug.inp - OK ( 6.48 sec) HF-dfilter-debug.inp - OK ( 3.49 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 1.44 sec) HF-dfield.inp -5.66099020966660 OK ( 0.46 sec) HF-dfield-debug.inp - OK ( 3.06 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.19 sec) HF-loc-field-gopt.inp -5.66976248349990 OK ( 1.16 sec) HF-loc-field-debug.inp - OK ( 1.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/xTB/regtest-2 (28 of 274) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-almo-strong (33 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.87 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.51 sec) ch2o_lsd.inp -7.19650182424155 OK ( 3.17 sec) ch2o_smear.inp -7.19650182424155 OK ( 2.77 sec) tmol.inp -41.90853885813242 OK ( 0.60 sec) h2.inp -1.03458111733093 OK ( 0.48 sec) h2_kab.inp -0.99816595710837 OK ( 0.46 sec) h2o-md.inp -185.14802701162785 OK ( 7.75 sec) h2o_str.inp -5.76547341028039 OK ( 2.88 sec) h2o-atprop.inp -185.16704903779495 OK ( 8.95 sec) h2o-atprop0.inp -187.45499307089003 OK ( 1.57 sec) si_geo.inp -14.55678348978412 OK ( 1.92 sec) si_kp.inp -14.75431646565682 OK ( 23.36 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/xTB/regtest-1 (27 of 274) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-elpa-2 (34 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484170 OK ( 0.35 sec) H2O-elpa-redistribute-forced.inp -16.973327966484170 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-elpa-2 (34 of 274) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-5 (35 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846815 OK ( 1.52 sec) He2-cdft-diag-1.inp -4.526329437291809 OK ( 1.81 sec) He2-cdft-diag-2.inp -4.526329530761158 OK ( 1.89 sec) He2-mixed-cdft-diag-1.inp 444.493157682008 OK ( 0.95 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 1.05 sec) He2-mixed-cdft-diag-3.inp 444.493471275985 OK ( 1.03 sec) He2-mixed-cdft-diag-5.inp 444.493471275985 OK ( 1.02 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 0.95 sec) He2-mixed-cdft-diag-7.inp 535.869873289156 OK ( 0.90 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112114241 OK ( 1.36 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417264351 OK ( 1.67 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790172566 OK ( 1.00 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520122 OK ( 9.93 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492494 OK ( 8.95 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075418030 OK ( 12.13 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177825 OK ( 10.63 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401422 OK ( 5.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-diag (26 of 274) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Pimd/regtest-1 (36 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.30 sec) h2o_rtp.inp -5.76549019124211 OK ( 3.98 sec) h2o_emd.inp -5.76683221354590 OK ( 3.22 sec) si8_wan.inp -14.36403406802529 OK ( 1.39 sec) si_kp.inp -14.75266668155250 OK ( 2.66 sec) tmol.inp -41.90853885813242 OK ( 0.91 sec) ch2o.inp -7.84456570305608 OK ( 0.28 sec) ch2o_print.inp -7.84456570305608 OK ( 0.42 sec) ch2o_cube.inp -7.84456570305608 OK ( 0.68 sec) ch2o_dens.inp -7.84456570305608 OK ( 1.11 sec) ch2o_loc.inp -13.55045387785822 OK ( 1.28 sec) ch2o_mos.inp -7.84456570305608 OK ( 0.69 sec) si_print.inp -14.75266668154361 OK ( 2.54 sec) si_band.inp -14.75266668154361 OK ( 2.15 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.35 sec) graphite-stm.inp -7.91352193418837 OK ( 1.70 sec) si_dos.inp -14.75266668154361 OK ( 2.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/xTB/regtest-3 (29 of 274) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Pimd/regtest-2 (37 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716967 OK ( 6.75 sec) bn.inp -50.599959228811933 OK ( 6.10 sec) BNH2-sheet.inp -13.641848377424127 OK ( 4.91 sec) FH-chain.strong.inp -98.638850796748173 OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-almo-strong (33 of 274) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mp2-grad (38 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SIRIUS/regtest-1 Au.inp -147.225566687649035 OK ( 22.34 sec) Fe.inp -253.637351930717216 OK ( 15.33 sec) Fe_dos.inp -253.637351930717216 OK ( 16.25 sec) He-full-potential.inp -2.834735467594099 OK ( 50.71 sec) SrVO.inp -156.376729558308966 OK ( 25.71 sec) LiF.inp -36.658529463725230 OK ( 4.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SIRIUS/regtest-1 (20 of 274) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-kp-2 (39 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.47 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.51 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.07 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 3.22 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.58 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.05 sec) ch3br_nonbond_2.inp -11.78062819229339 OK ( 1.26 sec) ch3br_nonbond.inp -11.78062802267188 OK ( 0.23 sec) ch3br_atprop_nonbond.inp -11.78101985876921 OK ( 14.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/xTB/regtest-debug (32 of 274) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-pao-2 (40 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102490 OK ( 0.59 sec) He2H-cdft-state-1a.inp 1.594524947125 OK ( 1.28 sec) He2H-cdft-state-1b.inp 0.515235783268 OK ( 2.48 sec) He2H-cdft-state-2a.inp 1.994632273700 OK ( 2.16 sec) He2H-cdft-state-2b.inp 1.852668458858 OK ( 1.19 sec) He2H-mixed-cdft-1.inp -6.84813719564473 OK ( 1.18 sec) He2H-mixed-cdft-2.inp -7.90368523782488 OK ( 1.19 sec) He2H-mixed-cdft-3.inp -5.78009324694440 OK ( 0.90 sec) He2H-mixed-cdft-4.inp -6.73674733804999 OK ( 4.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-5 (35 of 274) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-tddfpt-2 (41 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385551844 OK ( 9.71 sec) H2O_H2_pbe_mp2.inp -18.317851247003766 OK ( 14.48 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682814984 OK ( 7.21 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805935457 OK ( 36.76 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711924 OK ( 6.54 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558189 OK ( 6.04 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244875 OK ( 12.08 sec) H2O_H2_pbe_grid.inp -18.324624975505738 OK ( 8.87 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387297 OK ( 5.48 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378213 OK ( 4.76 sec) H_H_given_embed.inp -0.490806789474798 OK ( 1.89 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016766141 OK ( 14.48 sec) H2O_H2_pbe_FAB.inp -18.382658543410379 OK ( 11.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-embed (21 of 274) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-tddfpt-3 (42 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 6.83 sec) ch2o_t2.inp 0.241502E+00 OK ( 9.63 sec) ch2o_t3.inp 0.182932E+00 OK ( 5.02 sec) ch2o_t4.inp 0.241502E+00 OK ( 3.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-tddfpt-3 (42 of 274) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-p-efield (43 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.84964 OK ( 3.96 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21160 OK ( 3.69 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 5.51 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.23197 OK ( 4.23 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87160 OK ( 6.56 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86884 OK ( 5.95 sec) no_pbe_uks_d_tddfpt.inp 0.28494 OK ( 4.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-tddfpt-2 (41 of 274) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mp2-stress (44 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106034612 OK ( 8.66 sec) H2O_grad_gpw.inp -16.990049377862523 OK ( 9.19 sec) H2_H2_no_freeHFX.inp -2.307711033963859 OK ( 4.67 sec) O2_dyn.inp -31.519148246527116 OK ( 6.42 sec) O2_dyn_mme.inp 0.50585576 OK ( 9.21 sec) CH_dyn_screen.inp -5.700371305304031 OK ( 8.94 sec) MOM_MP2_geoopt.inp -13.969020180761229 OK ( 7.83 sec) H2O_MD_mme.inp -17.056807611794618 OK ( 12.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mp2-grad (38 of 274) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ri-rpa (45 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550168855E-01 OK ( 3.50 sec) H2O_stress_numdiag_mme.inp 7.71586254405E-02 OK ( 7.00 sec) H2_stress_num.inp -3.15708775889E+00 OK ( 6.86 sec) H2_stress_num_mme.inp -1.10003978489E+00 OK ( 7.85 sec) CH3_stress_an.inp 1.66383005775E+01 OK ( 8.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mp2-stress (44 of 274) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-kg (46 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376186 OK ( 3.84 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244108 OK ( 4.14 sec) RI_RPA_CH3.inp -7.415612316029163 OK ( 6.06 sec) RI_RPA_H2O_SYRK.inp -17.145691221376186 OK ( 4.15 sec) RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 1.90 sec) RI_RPA_H2O_minimax.inp -17.145691263471385 OK ( 4.49 sec) RI_RPA_H2O_PBE0.inp -17.122863632433710 OK ( 5.51 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055632 OK ( 7.08 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745185 OK ( 2.59 sec) RI_RPA_H2O_svd.inp -17.145632690184996 OK ( 4.34 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845899 OK ( 4.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ri-rpa (45 of 274) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ec (47 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 29.12 sec) Ar_2.inp -1055.79170847233013 OK ( 2.27 sec) Ar_3.inp -1055.30526447110992 OK ( 2.01 sec) Al_1_4.inp -8.27931596571889 OK ( 13.53 sec) H_sym.inp - OK ( 1.00 sec) cc1.inp -45.64761389790402 OK ( 14.45 sec) cc2.inp -46.03625569798444 OK ( 16.47 sec) C_bs.inp -11.26359819446578 OK ( 1.40 sec) C_band1.inp -45.08915810850810 OK ( 5.92 sec) C_band2.inp -45.08915810850812 OK ( 5.65 sec) C_band3.inp -45.08903830921201 OK ( 7.02 sec) ccn1.inp 12.8455 OK ( 4.74 sec) ccn2.inp 12.8456 OK ( 7.45 sec) ccn3.inp 3.7586 OK ( 2.81 sec) ccn4.inp 3.7586 OK ( 4.08 sec) cc2_lri.inp -55.63725191466547 OK ( 9.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-kp-2 (39 of 274) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-4 (48 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-kg H2_MD.inp -3.154884545170562 OK ( 7.69 sec) H2_MD-2.inp -3.154887400589871 OK ( 5.76 sec) H2_MD-3.inp -2.128219655485295 OK ( 3.82 sec) H2-libxc.inp -3.045353063882906 OK ( 0.46 sec) H2-libxc-ot.inp -3.045353063674066 OK ( 1.67 sec) H2-libxc-diag.inp -3.045353063886811 OK ( 0.91 sec) geo-phase-1.inp -2.229629926461231 OK ( 9.12 sec) geo-phase-2.inp - OK ( 0.09 sec) H2_KG-1.inp -3.085715087444293 OK ( 0.52 sec) H2_KG-2.inp -3.226998421481829 OK ( 2.15 sec) H2_H2O-xcLC.inp -18.143825548681001 OK ( 0.81 sec) H2_H2O-xcLLP.inp -18.143534965542067 OK ( 0.86 sec) H2_H2O-xcPW86.inp -18.143043341041849 OK ( 0.94 sec) H2_H2O-xcPW91.inp -18.142668217740209 OK ( 0.80 sec) H2_H2O-xcT92.inp -18.143724635395110 OK ( 0.85 sec) H2_H2O_ks.inp -18.130229623675397 OK ( 1.56 sec) H2_H2O_lsks.inp -18.130225855669185 OK ( 1.56 sec) H2-none.inp -3.359680083494876 OK ( 1.36 sec) H2_H2O-vdW.inp -18.149003391709385 OK ( 0.94 sec) H2_H2O-lri.inp 0.00011458 OK ( 3.52 sec) H2_H2O-kglri.inp -18.315743005720421 OK ( 3.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-kg (46 of 274) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-8 (49 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861027 OK ( 1.63 sec) H2O-field-gopt-lsd.inp -16.84348812829900 OK ( 2.91 sec) H2O-field.inp -15.90320150373300 OK ( 0.47 sec) H2O-field-lsd.inp -15.92914916395201 OK ( 0.76 sec) HF-field.inp -24.70767796237103 OK ( 3.49 sec) HF-field-gopt.inp -24.70292863028867 OK ( 9.91 sec) HF-field-debug.inp - OK ( 16.97 sec) HF-dfilter-debug.inp - OK ( 10.97 sec) HF-dfield-gopt.inp -24.70417205608727 OK ( 6.79 sec) HF-dfield.inp -24.70404339826403 OK ( 3.53 sec) HF-dfield-debug.inp - OK ( 17.81 sec) HF-loc-field.inp -24.70412191165734 OK ( 3.38 sec) HF-loc-field-gopt.inp -24.72100063320897 OK ( 10.33 sec) HF-loc-field-debug.inp - OK ( 8.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-p-efield (43 of 274) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-2-3 (50 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 31.92 sec) ice.inp -46.31849039724637 OK ( 7.87 sec) ice2.inp -46.30633640910414 OK ( 18.11 sec) Ru_geo.inp -7.01246011344143 OK ( 14.18 sec) ef_stress1.inp - OK ( 28.86 sec) ef_stress2.inp - OK ( 3.44 sec) ef_stress3.inp - OK ( 82.47 sec) ef_stress4.inp - OK ( 4.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/xTB/regtest-5 (31 of 274) done in 200.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sccs-3 (51 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048717 OK ( 6.33 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110424 OK ( 8.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sccs-3 (51 of 274) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-5 (52 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153526 OK ( 1.02 sec) H2_H2O_ec.inp -18.464108628179222 OK ( 1.74 sec) H2_H2O_ecprim.inp -18.407102543305768 OK ( 1.58 sec) 2H2O_ecmao.inp -34.083890171069179 OK ( 5.83 sec) 2H2O_ecmao2.inp -34.502439004086021 OK ( 36.36 sec) H2O_ec.inp -17.262953794247260 OK ( 1.34 sec) HF_ec_dipole.inp -24.891706036835359 OK ( 3.42 sec) HF_ec_field.inp -24.890870603139486 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ec (47 of 274) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hfx (53 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812329226 OK ( 1.03 sec) H2O_pao_exp.inp -17.202700832968379 OK ( 9.87 sec) H2O_pao_fock.inp -17.202700809208743 OK ( 21.35 sec) H2O_pao_rotinv.inp -17.202692125228651 OK ( 52.17 sec) H2O_pao_eq_prim.inp -17.202700829854844 OK ( 0.53 sec) H2O_pao_gth.inp -17.202684748187995 OK ( 23.81 sec) H2O_pao_exp_cluster.inp -17.202700830167235 OK ( 0.79 sec) H2O_pao_exp_cluster_sp.inp -17.202700461849151 OK ( 0.57 sec) H2O_pao_exp_sp.inp -17.202701089192178 OK ( 0.55 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 19.91 sec) H2O_pao_exp_hybrid.inp -17.202700830087192 OK ( 4.08 sec) H2O_pao_fock_hybrid.inp -17.202700806801602 OK ( 6.29 sec) H2O_pao_rotinv_hybrid.inp -17.202694072026286 OK ( 18.27 sec) H2O_pao_gth_hybrid.inp -17.202681595947638 OK ( 2.30 sec) H2O_ref2.inp -17.202822380856794 OK ( 1.05 sec) H2O_pao_rotinv_restart.inp -17.202811345515951 OK ( 1.04 sec) H2O_pao_check_grad.inp - OK ( 11.71 sec) H2O_pao_mixing.inp -17.204697953018275 OK ( 9.73 sec) H2O_pao_minimal.inp -17.140031230471731 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-pao-2 (40 of 274) done in 203.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hfx-2 (54 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 1.00 sec) H2O-sl.inp -16.68704759379986 OK ( 1.35 sec) H2O-lsd-c.inp -16.68704759379992 OK ( 1.11 sec) H2O-lsd-sl.inp -16.68704759379986 OK ( 1.57 sec) H2O-lsd-c_ic.inp -16.68704759379992 OK ( 1.12 sec) H2O-lsd-sl_ic.inp -16.68704759379986 OK ( 1.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hfx-2 (54 of 274) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-7-1 (55 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 45.35 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 36.07 sec) w512_pint_nose.inp 9.5780711530209413 OK ( 2.31 sec) w512_pint_gle.inp -3.5646497002020880 OK ( 2.86 sec) w512_pint_pile.inp 3.1079980573534076 OK ( 3.42 sec) w512_pint_piglet.inp 218.99114652708687 OK ( 32.56 sec) w512_pint_qtb_fp0.inp 3.1097152626530327 OK ( 3.91 sec) w512_pint_qtb_fp1.inp 3.1102704018036569 OK ( 4.29 sec) w512_pint_qtb_fp1-1.restart 3.1548759203861820 OK ( 4.66 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.43 sec) he32_density.inp -2.1415575929544192E-005 OK ( 3.19 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 23.59 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 12.13 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 27.87 sec) water-in-helium-striding.inp 9.2149634888322923E-002 OK ( 20.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Pimd/regtest-2 (37 of 274) done in 254.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mom-2 (56 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 0.32 sec) si8_broy_stm.inp -30.92831595126396 OK ( 2.02 sec) si8_broy_wc.inp 1902.3464043682 OK ( 1.83 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 4.02 sec) si8_broy_wc_crazy_ene.inp 154.1072048799 OK ( 3.38 sec) si8_broy_dav_t300.inp -30.97124289409221 OK ( 2.48 sec) si8_broy_dav_t300_r.inp -31.06536104797006 OK ( 2.93 sec) si8_broy_dav_t5000_r.inp -31.15851464112960 OK ( 1.94 sec) si8_broy_dav_t300_lsd.inp -30.97300207097149 OK ( 4.11 sec) si8_broy_std_md.inp -31.06548770703509 OK ( 5.36 sec) si8_broy_dav_md.inp -31.07283550686603 OK ( 5.06 sec) si8_broy_davsparse_md.inp -31.06607603274065 OK ( 5.07 sec) si8_broy_ch.inp -30.95911274385514 OK ( 3.24 sec) mao_1.inp -34.30168601758681 OK ( 6.01 sec) mao_2.inp -34.30168601758673 OK ( 6.05 sec) mao_3.inp -34.30168601758673 OK ( 6.08 sec) mao_4.inp -16.76483187199732 OK ( 6.81 sec) mao_5.inp -17.15424637321068 OK ( 1.70 sec) local_energy.inp -34.30165995965511 OK ( 2.40 sec) local_stress.inp -31.06560242697214 OK ( 6.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-8 (49 of 274) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gw (57 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.16 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.21 sec) h2o_pint_qs_nve.inp -17.137404051037045 OK ( 4.22 sec) h2o_pint_qs_nose.inp -17.129537082566614 OK ( 4.52 sec) h2o_pint_qs_nose_restart.inp -17.129536882732666 OK ( 4.43 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.17 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.15 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.16 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.14 sec) he32_only.inp -2.1415575929544192E-005 OK ( 51.26 sec) he32_only_restart.inp -1.4377236656991897E-005 OK ( 44.34 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 40.57 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 34.24 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 41.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Pimd/regtest-1 (36 of 274) done in 268.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-rel (58 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 3.42 sec) hcn_ts_r.inp 0.0841824034 OK ( 3.61 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.18 sec) hcn_ts_fix_e.inp -0.0641024072 OK ( 6.74 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 7.18 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 7.15 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 6.64 sec) hcn_md.inp -16.50121471895415 OK ( 4.76 sec) hcn_meta_coord.inp -16.65113632013802 OK ( 5.26 sec) hcn_meta_chaincoord.inp -16.64019903493700 OK ( 5.14 sec) hcn_meta_chaincoord_kind.inp -16.64019903493707 OK ( 4.99 sec) H2O_meta_pop.inp -17.15519748481669 OK ( 4.85 sec) H2O_meta_langevin.inp -17.16840574949477 OK ( 6.14 sec) Au13ico_mtd.inp -433.32355790138052 OK ( 7.74 sec) Au12_rmsd_AB_mtd.inp -397.79481882166215 OK ( 5.75 sec) Au12_rmsd_A_mtd.inp -397.77606915972581 OK ( 5.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-2-3 (50 of 274) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-admm-qps (59 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650717 OK ( 1.98 sec) si8_kerker.inp -31.15224294859119 OK ( 1.91 sec) si8_pulay.inp -31.16058546019465 OK ( 1.92 sec) si8_broy.inp -31.14863007620936 OK ( 1.83 sec) si8_pulay_md.inp -31.16148751713638 OK ( 6.60 sec) si8_pulay_skip.inp -31.16145405092690 OK ( 3.42 sec) si8_pulay_reduce.inp -31.16058546019471 OK ( 1.60 sec) si8_pulay_restore.inp -31.16058546019478 OK ( 1.73 sec) si8_pulay_inverse.inp -31.16058546019486 OK ( 1.92 sec) si8_pulay_inv_dbcsr.inp -31.16058546018997 OK ( 1.91 sec) si8_pulay_off.inp -33.01431207828365 OK ( 1.98 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986722 OK ( 1.77 sec) si8_pulay_mocubes.inp -31.16058546019429 OK ( 1.85 sec) si7c_kerker_test4.inp -32.89092890929147 OK ( 2.30 sec) si7c_kerker_test4_nopmix.inp -32.96309487122834 OK ( 2.02 sec) si7c_pulay_gapw.inp -32.83710556026533 OK ( 2.98 sec) si7c_broy_gapw.inp -32.76991775845827 OK ( 3.51 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208427 OK ( 4.09 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739010 OK ( 0.87 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873964 OK ( 3.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-5 (52 of 274) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sccs-1 (60 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408234 OK ( 7.20 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606652 OK ( 8.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sccs-1 (60 of 274) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-kp-1 (61 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568154569 OK ( 5.08 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939353581143 OK ( 4.98 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211842868138 OK ( 6.85 sec) h2o_pbe0_admm-none_t1.inp -16.96838171290686 OK ( 5.60 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134031959951 OK ( 6.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mom-2 (56 of 274) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-kp-3 (62 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886800 OK ( 0.73 sec) H2O-6.inp -17.14603641519601 OK ( 0.32 sec) H2-geo-1.inp -0.58531808516624 OK ( 0.59 sec) H2-geo-2.inp -1.12365243716354 OK ( 1.84 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.53 sec) H2-geo-4.inp -1.09108573600834 OK ( 3.92 sec) H2-geo-5.inp -1.15154865139810 OK ( 8.15 sec) Cu.inp -64.51883502594856 OK ( 0.91 sec) H2O-debug-1.inp -8.12084591824420 OK ( 1.95 sec) H2O-debug-2.inp -16.00183627257293 OK ( 1.03 sec) H2O-debug-3.inp -15.74262975093194 OK ( 0.70 sec) H2O-debug-4.inp -15.74262975093194 OK ( 0.89 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 3.45 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 6.89 sec) H2O-debug-7.inp -34.01122049555060 OK ( 6.01 sec) C2H4-meta.inp -14.34735860769571 OK ( 0.73 sec) test-pdb.inp -115.77996962516337 OK ( 1.72 sec) H2O+SC.inp - OK ( 1.20 sec) spin_restraint.inp -4.63868802468050 OK ( 2.09 sec) H2O-meta_g.inp -17.16168353866057 OK ( 2.76 sec) H2O-meta_hydro.inp -77.65379785769134 OK ( 2.73 sec) H2O-7.inp -17.14737299451046 OK ( 1.08 sec) H2O_wavelet_free.inp -16.59417144640717 OK ( 0.75 sec) H2O_wavelet_free2.inp -16.58217277110943 OK ( 0.72 sec) H2O_wavelet_XZ.inp -16.58705134722982 OK ( 0.55 sec) NO2-EFG-1.inp 0.2895206349781105E+00 OK ( 0.62 sec) H2O-8.inp -16.99998002342145 OK ( 0.61 sec) H2O-9.inp -17.16151288984376 OK ( 3.34 sec) H.inp -0.40345508311902 OK ( 0.62 sec) basis_none_1.inp -17.10569678759873 OK ( 8.95 sec) basis_none_2.inp -17.11076726695867 OK ( 8.23 sec) cell-1.inp -21.0495583581 OK ( 0.72 sec) cell-2.inp -21.0496558677 OK ( 0.64 sec) He3_multi_ddapc.inp -7.33496694453571 OK ( 1.12 sec) N.inp -9.66927782045849 OK ( 0.45 sec) N_notfixedMM.inp -9.66080047890001 OK ( 0.54 sec) h2o-otdiag.inp -17.09951347030528 OK ( 2.45 sec) h2o-diag.inp -16.10105776251690 OK ( 0.30 sec) h2o-diag-sub.inp -17.10796281427774 OK ( 0.68 sec) h2o-otdiag-lsd.inp -12.43939517338372 OK ( 3.15 sec) H2O-extpot.inp -17.140002715569008 OK ( 3.44 sec) H-extpot.inp 0.367583149161543 OK ( 1.25 sec) H2O-analytic_vee.inp -17.165089831918660 OK ( 4.81 sec) H2O-read_cube.inp -17.165069594404667 OK ( 2.11 sec) 2H2O_meta_welltemp.inp -34.16302155139748 OK ( 1.83 sec) ND3_meta_welltemp.inp -11.80921591725153 OK ( 1.15 sec) H2O-gapw.inp -17.13880431623733 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-4 (48 of 274) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-slab (63 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-kp-3 cc1.inp -45.38964266770502 OK ( 16.57 sec) bn1.inp 27 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-kp-3 (62 of 274) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/ATOM/regtest-pseudo (64 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564395 OK ( 2.69 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855606 OK ( 3.10 sec) evGW_H2O_PBE.inp -17.052437673818432 OK ( 3.00 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855196876 OK ( 6.26 sec) evGW_OH_PBE.inp -16.414920515680471 OK ( 4.65 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185077582 OK ( 2.29 sec) G0W0_H2O_PBE_periodic.inp -17.144843116440526 OK ( 10.03 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 1.80 sec) evGW_OH_PBE_svd.inp -16.452864482210455 OK ( 4.18 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671454311 OK ( 2.24 sec) scGW0_H2O_PBE.inp -17.118441200805595 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gw (57 of 274) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/DFTB/regtest-scc (65 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-rel h2o-1.inp -75.93975427734254 OK ( 3.03 sec) h2o-2.inp -75.93978939364212 OK ( 3.47 sec) h2o-3.inp -75.94409355523791 OK ( 10.70 sec) h2o-4.inp -75.95928404007377 OK ( 10.81 sec) h2o-5.inp -75.51398967116317 OK ( 9.44 sec) Hg_rel.inp -19596.66535601433861 OK ( 17.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-rel (58 of 274) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/DFTB/regtest-scc-2 (66 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089181 OK ( 1.36 sec) H2O-hfx-2.inp -75.88215405089180 OK ( 1.19 sec) H2O-hfx-3.inp -75.90339016479466 OK ( 1.77 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.32 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 4.91 sec) H2O_pw.inp -3.7204188635 OK ( 2.40 sec) H2O_pw_a.inp -3.7270114713 OK ( 2.52 sec) H2O_pw_b.inp -1.9046706475 OK ( 1.98 sec) 4H2O-disk.inp -301.75610704464009 OK ( 3.41 sec) 4H2O-mix-disk-ram.inp -301.75610704463861 OK ( 3.27 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463912 OK ( 6.91 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 11.77 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 7.65 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 9.46 sec) H2O-hfx-atprop.inp -16.95511512921416 OK ( 1.92 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 9.72 sec) H2O-hfx-ls-rtp.inp -16.83980778496807 OK ( 4.97 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496807 OK ( 5.08 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 8.36 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 10.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hfx (53 of 274) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/DFTB/regtest-debug (67 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.36 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.50 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.60 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/DFTB/regtest-debug (67 of 274) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-3 (68 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 8.21 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 7.77 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 7.95 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 8.87 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 7.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-slab (63 of 274) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ot (69 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.16 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.11 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.09 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 1.82 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 1.85 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.13 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 1.21 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 1.36 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.11 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.30 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.31 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.51 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.16 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.47 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.54 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.48 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.12 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.24 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 1.41 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.23 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 1.45 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 1.54 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 1.84 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.32 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.27 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.31 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.33 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.19 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.45 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 1.44 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 1.41 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 1.47 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 1.48 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 1.48 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 1.46 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 2.89 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 2.71 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 3.21 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 3.03 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 2.13 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 4.94 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 2.15 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 2.23 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.77 sec) UO2-4x4x4-core-shell-debug.inp 0.000002266746 OK ( 1.12 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 0.87 sec) UO2-4x4x4-autofit.inp -948.240950199990948 OK ( 0.94 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.13 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.41 sec) UO2-2x2x2-coord-0.inp -77.461096471996385 OK ( 0.18 sec) UO2-2x2x2-coord-1.inp -77.461096471996328 OK ( 0.18 sec) UO2-2x2x2-coord-2.inp -77.461096471996399 OK ( 0.15 sec) UO2-2x2x2-coord-3.inp -77.461096471996257 OK ( 0.24 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422832 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-7-1 (55 of 274) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-1 (70 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083891064 OK ( 6.38 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083377857 OK ( 17.99 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.30 sec) H2O-ADMMS.inp -16.85334183947312 OK ( 3.05 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905324 OK ( 21.66 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257243 OK ( 32.48 sec) O2-triplett-ADMMS.inp -31.21968910803158 OK ( 5.60 sec) H2O-ADMMS-OPTX.inp -16.85655784132831 OK ( 2.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-admm-qps (59 of 274) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ps-implicit-2-1 (71 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-kp-1 c_1.inp -45.10384660417729 OK ( 5.16 sec) c_2.inp -45.68042106170538 OK ( 11.77 sec) c_3.inp -45.66762356227683 OK ( 6.34 sec) c_4.inp -45.66762356227687 OK ( 6.31 sec) c_5.inp -46.02680478900028 OK ( 3.83 sec) c_6.inp -45.65758013574265 OK ( 4.04 sec) c_gapw.inp -302.06260708591583 OK ( 6.81 sec) c_gapwxc.inp -45.66746891470718 OK ( 6.71 sec) cn_1.inp -49.27303752712911 OK ( 8.29 sec) c_dos.inp -45.65699752126648 OK ( 23.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-kp-1 (61 of 274) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-rtp-3 (72 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 1.03 sec) base2.inp -4.08611630192435 OK ( 6.24 sec) base3.inp -4.08519715577319 OK ( 11.91 sec) str1.inp -4.08612900850098 OK ( 4.50 sec) str2.inp -32.67544573650540 OK ( 26.81 sec) str3.inp -4.08521550626912 OK ( 30.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/DFTB/regtest-scc-2 (66 of 274) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dft-vdw-corr-3 (73 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227495 OK ( 9.30 sec) C-HF-q4-semi.inp 7.4532330545 OK ( 7.77 sec) C-rsPBE-q4-semi.inp 7.3738760096 OK ( 7.44 sec) C-rsPBE-q4-num.inp 7.3738759440 OK ( 3.32 sec) C-rsPBE-q4-num-herm.inp 7.3738759918 OK ( 2.33 sec) H-B3LYP-q1.inp 2.5428633749 OK ( 8.71 sec) O-B97-q6.inp 30.4819188211 OK ( 9.18 sec) O-PBE0-q6.inp 2038.8601536351 OK ( 6.02 sec) O_KG.inp 0.9385716531E-01 OK ( 0.09 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.07 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.39 sec) C_nlcc_3.inp 21.5235579441 OK ( 6.90 sec) C_nlcc_4.inp 1463.2273467464 OK ( 18.60 sec) upf1.inp -5.352864657647 OK ( 0.53 sec) upf2.inp -5.363886120382 OK ( 0.38 sec) ecp1.inp -5.362932801635 OK ( 0.08 sec) ecp2.inp -5.362932801635 OK ( 0.09 sec) ecp3.inp -14.882766372377 OK ( 0.09 sec) C_basis1.inp -37.747721651890 OK ( 0.31 sec) C_basis2.inp -37.728835366125 OK ( 0.05 sec) C_basis3.inp -13.923782735900 OK ( 0.31 sec) C_grb.inp -5.360945665362 OK ( 0.68 sec) C_grb2.inp -5.360945665362 OK ( 0.65 sec) Li_NLCC.inp 0.5527955347 OK ( 2.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/ATOM/regtest-pseudo (64 of 274) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-opt (74 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672850 OK ( 20.45 sec) H2plus2_implicit_md.inp -0.480570779548885 OK ( 15.46 sec) Hplus_dbl_cstr_md.inp -0.240556884153806 OK ( 8.74 sec) H2O_dbl_cstr_otcg.inp -17.21985837788630 OK ( 8.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ps-implicit-2-1 (71 of 274) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hfx-block (75 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.37 sec) H+.TI.inp 0.01842623370778 OK ( 0.42 sec) He2H-.inp -0.64219584509881 OK ( 0.36 sec) H+-bloechl.inp 0.01842328533407 OK ( 0.29 sec) He2H-bloechl-md.inp -0.53855807719308 OK ( 0.59 sec) He2H-bloechl.inp -0.33998448719971 OK ( 0.36 sec) H2O-bloechl.inp -17.15579833528765 OK ( 1.64 sec) H2O-bloechl-Spl.inp -17.15578542650506 OK ( 1.67 sec) H2O-bloechl-restraint.inp -17.14839328266187 OK ( 2.09 sec) CN.inp 0.751382 OK ( 0.42 sec) rsgrid-dist-1.inp -1.71460241033636 OK ( 1.51 sec) 2H2O_bsse.inp -0.000221 OK ( 0.99 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.93 sec) 3H2O_bsse.inp -1.271011 OK ( 2.88 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.69 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.33 sec) H2O-langevin-1.inp -17.14549194468290 OK ( 0.89 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 0.66 sec) H2O-ref-1.inp -17.14023455320298 OK ( 0.93 sec) H2O-ref-2.inp -17.14023455845739 OK ( 0.67 sec) H2O-ata.inp -17.14619637207768 OK ( 0.82 sec) CN-lowdin.inp 1.000000 OK ( 0.39 sec) H-ROKS.inp -0.47437344093798 OK ( 0.61 sec) N-ROKS.inp -9.72861898224370 OK ( 0.70 sec) O2-ROKS.inp -31.86289250218325 OK ( 2.17 sec) H+solv1.inp -0.10460403923645 OK ( 1.67 sec) H2O-solv.inp -14.76967241543256 OK ( 1.76 sec) H2O-solv2.inp -14.76967241543256 OK ( 1.60 sec) H2O-xc_none.inp -13.34544293762803 OK ( 1.34 sec) dynamics.inp -15.53408184289029 OK ( 0.45 sec) CH3OH.inp - OK ( 0.51 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 1.46 sec) rsgrid-dist-3.inp -16.47649111001130 OK ( 2.86 sec) dynamics-2.inp -17.19699427513620 OK ( 1.84 sec) ghost_overlap.inp -17.10554013359495 OK ( 1.16 sec) ghost_overlap_vdw.inp -17.10561530430219 OK ( 1.31 sec) NO2-mulliken.inp 1.000000 OK ( 1.75 sec) NO2-lowdin.inp 1.000000 OK ( 1.72 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053504 OK ( 0.57 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 3.85 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577858 OK ( 19.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-3 (68 of 274) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ls-rtp (76 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395059 OK ( 0.50 sec) NO2_lsd.inp -41.80953286582597 OK ( 1.27 sec) Ar-2.inp -21.04944231395059 OK ( 0.47 sec) Ar-3.inp -21.04610871679243 OK ( 0.32 sec) H2O_tddfpt.inp - OK ( 3.67 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 7.43 sec) Ar-4.inp -21.02354170107191 OK ( 0.81 sec) Ar-5.inp -20.99356122928005 OK ( 0.47 sec) pyridine.inp -57.88808976772815 OK ( 1.04 sec) Ar-12.inp -20.98454527375586 OK ( 0.18 sec) Ar-6.inp -63.10192148105189 OK ( 0.39 sec) Ar-7.inp -63.10192148105187 OK ( 0.37 sec) Ar-8.inp -63.10192148105187 OK ( 0.34 sec) Ar-9.inp -63.29915444324033 OK ( 0.53 sec) Ar-10.inp -63.29916456439324 OK ( 0.48 sec) Ar-11.inp -63.29916456439325 OK ( 0.50 sec) Ar-13.inp -21.19887770475346 OK ( 1.18 sec) K2.inp -0.37652979317666 OK ( 0.88 sec) H2.inp -1.06345574964568 OK ( 0.25 sec) H2O-geoopt.inp -17.15265559026890 OK ( 1.42 sec) H2O-fixed.inp -17.15247383327702 OK ( 1.38 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.49 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.47 sec) H2-inpp.inp - OK ( 0.38 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.30 sec) core_pp_1.inp -17.06757316686474 OK ( 0.29 sec) core_pp_2.inp -16.52445511182577 OK ( 0.40 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.14 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.35 sec) Ar-fine-1.inp -21.10344502369164 OK ( 0.35 sec) H2O-none.inp -17.64549062000256 OK ( 0.27 sec) H2O-noheader.inp -17.64549062000256 OK ( 0.23 sec) h4.t1.inp -2.09271001057907 OK ( 0.26 sec) h4.t2.inp -1.16908577343929 OK ( 0.43 sec) h4.t3.inp -2.02728809228922 OK ( 0.38 sec) h4.t4.inp 2.20545334174385 OK ( 0.29 sec) h4.t5.inp -2.09271001057907 OK ( 0.35 sec) h2.t1.inp -1.13667556232085 OK ( 3.29 sec) h2.t2.inp -1.13667556232085 OK ( 2.97 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 11.39 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.48 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.51 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.52 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.43 sec) Ne_debug.inp -34.33457110264325 OK ( 2.46 sec) ghost_md.inp 0.00000000000000 OK ( 1.48 sec) hf.inp -19.51410572426362 OK ( 0.28 sec) He_PBE.inp -1.14398524502663 OK ( 0.62 sec) h2q.inp -0.76162210587785 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-1 (70 of 274) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/SE/regtest-force-mixing (77 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.28 sec) C2H4.inp -13.40449179131761 OK ( 1.52 sec) He2_ddapc_constraint.inp -5.12409717641073 OK ( 2.27 sec) He2_ddapc_constraint-2.inp -45.93924951436475 OK ( 2.10 sec) He2_ddapc_constraint-3.inp -6.83736408137720 OK ( 2.11 sec) He2_none.inp -5.14307655580281 OK ( 1.20 sec) He2_none_full_all.inp -5.14633419449014 OK ( 2.43 sec) He2_none_full_single.inp -5.14635296460524 OK ( 2.03 sec) He2_none_full_inverse.inp -5.14635321506598 OK ( 2.20 sec) He2_lumos.inp - OK ( 8.26 sec) H2O-geo-ot-evals.inp -16.79779859561351 OK ( 0.79 sec) H2O-geo-ot-mols.inp -33.56384349082020 OK ( 1.55 sec) H2O-geo-ot-pdos.inp -17.11010057083334 OK ( 3.24 sec) H2O-geo-pdos.inp -17.11090886162133 OK ( 2.69 sec) H2O-geo-pdos_comp.inp -17.11090886166298 OK ( 4.66 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083332 OK ( 6.43 sec) H2O-geo-pdos_comp_list.inp -17.11090886166299 OK ( 5.37 sec) H2O-geo-ot-lumo-all.inp -17.08951226957501 OK ( 3.89 sec) sic_ddapc_rt.inp -13.49756236389456 OK ( 1.14 sec) He2_ddapc_constraint-4.inp -5.11306984458347 OK ( 2.33 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 8.12 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 5.22 sec) sic_energy.inp -16.68885651353142 OK ( 0.46 sec) C2H4-elf.inp -13.40989428421623 OK ( 0.97 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.22 sec) He_a_xz.inp -2.79892418663783 OK ( 0.18 sec) He_a_yz.inp -2.79892418663782 OK ( 0.19 sec) He_a_xy.inp -2.79892418663783 OK ( 0.22 sec) He_a_x.inp -2.79892988624904 OK ( 0.25 sec) He_a_y.inp -2.79892988624904 OK ( 0.29 sec) He_a_z.inp -2.79892988624904 OK ( 0.25 sec) H2O-geo-dos-1.inp -17.11090886164503 OK ( 2.07 sec) H2O-geo-dos-2.inp -17.11090886164503 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ot (69 of 274) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-xc (78 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.34 sec) ch2o-2.inp -5.75087368892707 OK ( 0.16 sec) ch2o-3.inp -5.75463060809440 OK ( 0.50 sec) H+.inp 0.23499952945092 OK ( 0.43 sec) ch2o-4.inp -5.75087369849488 OK ( 0.45 sec) ch2o-5.inp -5.75463063389094 OK ( 1.52 sec) ch2o.inp -5.75087391751536 OK ( 0.14 sec) ch2o-r.inp -5.75087391754637 OK ( 0.11 sec) ch2o-p.inp -5.75087391754637 OK ( 0.13 sec) co.inp -5.04980895105760 OK ( 0.08 sec) h2o-1.inp -130.55701160134805 OK ( 2.45 sec) h2o-2.inp -130.54671457542997 OK ( 1.81 sec) h2o-3.inp -130.53135445145833 OK ( 1.74 sec) h2o-4.inp -130.55701202522695 OK ( 1.76 sec) h2o.inp -130.41378131485655 OK ( 1.00 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 2.63 sec) ch2o-ot1.inp -5.75817760657272 OK ( 0.29 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.20 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.19 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.21 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.21 sec) h2o-5.inp -130.55701160134805 OK ( 2.75 sec) test-lsd.inp -5.75878702495210 OK ( 0.97 sec) fa_atprop.inp -5.75463073188988 OK ( 0.40 sec) fa2_atprop.inp -5.75087391754636 OK ( 0.10 sec) h2o_atprop.inp -130.55609411129305 OK ( 6.67 sec) h2o_md.inp -130.43511524968503 OK ( 4.16 sec) h2o_emd.inp -4.06522754234820 OK ( 3.46 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.55 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 5.34 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 2.91 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 2.70 sec) h2o_disp1.inp -130.41378131485655 OK ( 1.34 sec) h2o_disp2.inp -130.75835613183929 OK ( 1.34 sec) h2o_disp3.inp -130.76542984866686 OK ( 5.46 sec) h2o-6.inp -131.25337252595799 OK ( 5.05 sec) h2o-7.inp -131.26536755467669 OK ( 6.47 sec) h2o-atprop1.inp -130.77763634728427 OK ( 6.92 sec) h2o-atprop2.inp -131.68099550861834 OK ( 6.55 sec) h2o-atprop3.inp -131.33465894123020 OK ( 4.74 sec) c_kp1.inp -13.76936383448731 OK ( 9.60 sec) c_kp2.inp -13.76786043591555 OK ( 6.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/DFTB/regtest-scc (65 of 274) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hfx-wfn-fitting (79 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718459 OK ( 4.84 sec) wfn_mix_1.inp -16.04727679179382 OK ( 2.54 sec) wfn_mix_2.inp -17.19408422718460 OK ( 8.22 sec) wfn_mix_loc-0.inp -17.18852591875706 OK ( 8.71 sec) wfn_mix_loc-1.inp -16.86459883779119 OK ( 2.77 sec) wfn_mix_loc_mark-0.inp -17.18852591875706 OK ( 8.89 sec) wfn_mix_loc_mark-1.inp -16.75084004876562 OK ( 1.78 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.57 sec) H2O-delta-01.inp -16.81088193411485 OK ( 7.41 sec) H2O-delta-02.inp -17.17819891050900 OK ( 4.11 sec) H2O-delta-03.inp -16.81088185881686 OK ( 7.20 sec) H2O-delta-04.inp -17.17819854564585 OK ( 3.42 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 5.49 sec) H2O_added_mos_emd.inp -17.16616425765392 OK ( 2.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-rtp-3 (72 of 274) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-tddfpt (80 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903288 OK ( 4.12 sec) argon06.inp -85.18920856558479 OK ( 2.28 sec) argon07.inp -85.02497817793923 OK ( 4.51 sec) argon08.inp -85.02306261372534 OK ( 4.71 sec) argon09.inp -85.02787775598856 OK ( 2.66 sec) argon10.inp -85.02786470427102 OK ( 2.69 sec) argon11.inp -84.67837136855221 OK ( 4.27 sec) argon12.inp -84.67843111945309 OK ( 5.04 sec) argon13.inp -84.81673425600165 OK ( 3.06 sec) argon14.inp -84.69943317947241 OK ( 1.84 sec) argon-beef.inp -42.46387625350555 OK ( 5.93 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.24 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.31 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 3.71 sec) dftd3bj_t4.inp -84.2983390350 OK ( 2.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dft-vdw-corr-3 (73 of 274) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-tddfpt-stda (81 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104419150 OK ( 7.88 sec) H2-block-02.inp -5.92585104419150 OK ( 8.27 sec) H2-block-03.inp -5.92585104419150 OK ( 8.38 sec) H2-block-04.inp -5.92585104419150 OK ( 7.89 sec) H2-block-05.inp -6.05772455352532 OK ( 2.05 sec) H2-block-06.inp -5.79943194410817 OK ( 13.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hfx-block (75 of 274) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-libxc (82 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.77 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.73 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 3.29 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 3.22 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 0.86 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 0.94 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 3.70 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.88 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.04 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 2.26 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 3.87 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-tddfpt (80 of 274) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ps-implicit-2-2 (83 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.03 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.03 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 ( 0.02 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195058 OK ( 7.44 sec) 3H2_PBE.inp -0.79527067237622 OK ( 12.78 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 8.68 sec) 3H2_PBEsol.inp -0.77570074529878 OK ( 15.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-xc (78 of 274) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-1 (84 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071332 OK ( 6.70 sec) CH3-PBE0.inp -7.36936246287981 OK ( 5.17 sec) CH3-PBE0_TC.inp -7.35880126707158 OK ( 12.31 sec) CH4-HSE06.inp -8.07752172778804 OK ( 5.07 sec) CH4-HSE06_2.inp -8.07752172778804 OK ( 5.00 sec) CH4-HSE06_TC_2.inp -8.07752172778804 OK ( 8.26 sec) CH4-rsLDA.inp -8.48091146595435 OK ( 6.38 sec) CH4-PBE0.inp -8.07859057522772 OK ( 3.89 sec) CH4-PBE0_TC.inp -8.06493647354321 OK ( 8.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hfx-wfn-fitting (79 of 274) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-6-2 (85 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543717 OK ( 0.48 sec) geo_opt_cg_2pnt.inp -35.282422123859682 OK ( 0.42 sec) geo_opt_cg_fit.inp -35.282422125840128 OK ( 0.98 sec) geo_opt_cg_gold.inp -35.282422125930722 OK ( 0.83 sec) geo_opt_lbfgs.inp -35.282422125160913 OK ( 0.28 sec) cell_opt_direct_bfgs.inp -35.644084205321633 OK ( 0.89 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340747 OK ( 0.96 sec) cell_opt_direct_cg_gold.inp -35.644084195146696 OK ( 2.59 sec) cell_opt_direct_lbfgs.inp -35.644084204071923 OK ( 0.45 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653571 OK ( 3.30 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152117038 OK ( 1.50 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203937894 OK ( 3.50 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204553614 OK ( 3.06 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084200903997 OK ( 1.20 sec) cs_geo_opt_bfgs.inp -34.165775691654964 OK ( 0.74 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241958 OK ( 0.41 sec) cs_geo_opt_cg_fit.inp -34.165775838192246 OK ( 1.00 sec) cs_geo_opt_cg_gold.inp -34.165775835825656 OK ( 1.16 sec) cs_geo_opt_lbfgs.inp -34.165775670048291 OK ( 0.23 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233505 OK ( 1.03 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049034 OK ( 0.78 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578726 OK ( 1.89 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212221 OK ( 0.30 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767869 OK ( 1.98 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395698600255 OK ( 0.96 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859430666 OK ( 1.96 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395864310560 OK ( 1.34 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395783176498 OK ( 0.98 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867265986 OK ( 0.49 sec) cell_sym_cubic.inp -129.122479136734000 OK ( 1.86 sec) cell_sym_hexagonal.inp -129.052065330222518 OK ( 2.59 sec) cell_sym_monoclinic.inp -129.286370336801895 OK ( 2.52 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702908136 OK ( 2.03 sec) cell_sym_none.inp -129.286370313537333 OK ( 2.21 sec) cell_sym_orthorhombic.inp -129.286369453668158 OK ( 2.06 sec) cell_sym_rhombohedral.inp -129.034371050829293 OK ( 1.51 sec) cell_sym_tetragonal_ab.inp -129.236924346409069 OK ( 1.98 sec) cell_sym_tetragonal_ac.inp -129.221951273284958 OK ( 1.79 sec) cell_sym_tetragonal_bc.inp -129.123186086816276 OK ( 1.50 sec) cell_sym_tetragonal.inp -129.236924334540760 OK ( 1.89 sec) cell_sym_triclinic.inp -129.286370324321211 OK ( 2.38 sec) cell_opt_constraint_none.inp -1210.562919201721797 OK ( 1.52 sec) cell_opt_constraint_xy.inp -1210.460826328401254 OK ( 1.34 sec) cell_opt_constraint_z.inp -1210.524637046907856 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-opt (74 of 274) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-12 (86 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055964 OK ( 3.96 sec) H2O-ls-emd-ewindow.inp 0.05293807927568 OK ( 2.94 sec) H2O-ls-emd-ngs.inp -17.02550719537816 OK ( 1.20 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 1.46 sec) H2O-ls-rtp.inp -17.08907732641317 OK ( 2.37 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641317 OK ( 0.77 sec) H2O-ls-emd-scf-restart.inp -17.08906866055964 OK ( 1.04 sec) H2O-ls-emd-mcweeny.inp -17.08906866055958 OK ( 3.28 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336593 OK ( 1.20 sec) emd-KG.inp -18.11820168769548 OK ( 2.19 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 2.20 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.69 sec) H2O-ls-emd-mixing.inp -17.08894042536660 OK ( 7.04 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816965 OK ( 35.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ls-rtp (76 of 274) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-lvlshift (87 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 3.25 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 8.61 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 2.26 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.30 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.31 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.00 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 4.33 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 1.83 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 2.93 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 2.86 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.96 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 3.01 sec) water_xTB.inp 0.185374E+00 OK ( 6.92 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 7.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-tddfpt-stda (81 of 274) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-plus_u (88 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 75.71 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 14.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/SE/regtest-force-mixing (77 of 274) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ps-implicit-1-3 (89 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886795 OK ( 18.43 sec) H2O_mixed_periodic_planar.inp -17.23057683721451 OK ( 19.60 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192380 OK ( 10.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ps-implicit-2-2 (83 of 274) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-admm-4 (90 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581142 OK ( 3.16 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470401 OK ( 4.14 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455456 OK ( 4.37 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474714 OK ( 9.74 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581145 OK ( 2.69 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446074741 OK ( 6.82 sec) H2O-hybrid-cam-lda0.inp -76.47215215214946 OK ( 2.25 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455845 OK ( 8.35 sec) H2O-tpssx_libxc.inp -33.88300963208588 OK ( 1.69 sec) diamond_br89_libxc_uks.inp -11.06630465114333 OK ( 8.61 sec) diamond_br89_libxc.inp -11.06581270880661 OK ( 5.73 sec) H2O-tpss_lsd.inp -34.34060245665994 OK ( 4.81 sec) H2O-old_interface.inp -76.34479499905677 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-libxc (82 of 274) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/ATOM/regtest-1 (91 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249667 OK ( 5.66 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 5.02 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272434 OK ( 5.44 sec) si8_noort_broy_wc_direct_ene.inp 555.1771782369 OK ( 5.88 sec) si8_lsd_broy_stm.inp -30.92831595126400 OK ( 3.58 sec) si8_lsd_broy_wc_ene.inp 1440.4655688245 OK ( 2.80 sec) si8_lsd_broy_wc.inp 2032.3788468914 OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-6-2 (85 of 274) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gw-ic-model (92 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 3.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gw-ic-model (92 of 274) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-almo-md (93 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223698 OK ( 5.23 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 4.78 sec) c2h2-gpw-off.inp -12.47387109223698 OK ( 5.09 sec) c2h2-gpw-off.inp 0.261219 OK ( 5.40 sec) c2h2-gpw-reduce.inp -12.47387109223698 OK ( 5.23 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 5.31 sec) c2h2-gpw-restore.inp -12.47387109223698 OK ( 5.28 sec) c2h2-gpw-restore.inp 0.261219 OK ( 5.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-lvlshift (87 of 274) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-pao-1 (94 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205328896 OK ( 0.29 sec) H2O-qmmm-gauss-1.inp -16.70851092184132 OK ( 6.24 sec) H2O-qmmm-gauss-2.inp -16.86188849951851 OK ( 0.86 sec) H2O-qmmm-gauss-3.inp -16.83342020737122 OK ( 0.82 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.60 sec) H2O-qmmm-gauss-5.inp -16.86188849951851 OK ( 0.82 sec) H2O-qmmm-gauss-6.inp -16.78375982393304 OK ( 0.75 sec) H2O-qmmm-gauss-7.inp -16.89896479548539 OK ( 0.81 sec) H2O-qmmm-gauss-8.inp -16.87501328403041 OK ( 0.79 sec) H2O-qmmm-gauss-9.inp -16.69361998788293 OK ( 0.74 sec) H2O-qmmm-gauss-10.inp -16.76034008277386 OK ( 0.57 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.86 sec) H2O-qmmm-gauss-12.inp -16.85836829399368 OK ( 0.79 sec) H2O-qmmm-gauss-13.inp -16.67363982385490 OK ( 1.15 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.16 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.32 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.81 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.45 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.54 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.62 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.63 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134873 OK ( 11.79 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620361092 OK ( 14.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-1 (84 of 274) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ri-mp2 (95 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012414 OK ( 10.26 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 8.04 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739785 OK ( 1.49 sec) Ar_spatial_dep_dielec.inp -33.08869360710992 OK ( 6.72 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132567 OK ( 18.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ps-implicit-1-3 (89 of 274) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-almo-2 (96 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 3.47 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825144 OK ( 3.00 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541390 OK ( 2.91 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825146 OK ( 2.63 sec) MD-1.inp -8.09070010110681 OK ( 9.55 sec) MD-2_OT.inp -8.08815690728345 OK ( 9.47 sec) MD-2_no_OT.inp -8.08817594713195 OK ( 9.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-admm-4 (90 of 274) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nonortho (97 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359829 OK ( 8.67 sec) almo-md-full-x-then-scf.inp -136.986095054991750 OK ( 12.51 sec) almo-md-no-aspc.inp -136.473484272129696 OK ( 4.44 sec) xalmo-scf-md.inp -136.705599283542284 OK ( 7.83 sec) almo-md.inp -136.622582484212330 OK ( 4.59 sec) almo-md-wannier.inp -136.473478973446618 OK ( 3.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-almo-md (93 of 274) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gapw-4 (98 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 1.71 sec) H2O-rks-otcg.inp 0.00810424619673 OK ( 2.01 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 1.87 sec) H2O-uks-otcg.inp 0.00708256744985 OK ( 3.54 sec) H2O-rks-diag-mulliken.inp 0.04016461029713 OK ( 1.85 sec) H2O-rks-otcg-mulliken.inp 0.04016161496372 OK ( 5.87 sec) H2O-uks-diag-mulliken.inp 0.04340509184236 OK ( 1.77 sec) H2O-uks-otcg-mulliken.inp 0.04340807378440 OK ( 9.87 sec) H2O-rks-diag-lowdin.inp 0.07674874415138 OK ( 0.81 sec) H2O-rks-otcg-lowdin.inp 0.07674870925125 OK ( 0.42 sec) H2O-uks-diag-lowdin.inp 0.08364867485442 OK ( 1.11 sec) H2O-uks-otcg-lowdin.inp 0.08365011953273 OK ( 1.39 sec) H2O-rks-u_ramping.inp 0.04016157906330 OK ( 4.87 sec) H2O-uks-u_ramping.inp 0.04016672562482 OK ( 7.30 sec) H2O-rks-u_ramping_reset.inp 0.04016030371556 OK ( 5.89 sec) H2O-uks-u_ramping_reset.inp 0.04016518517958 OK ( 10.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-plus_u (88 of 274) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/SE/regtest (99 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 0.90 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 0.79 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.12 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.15 sec) water_massive.inp -0.643671130284E+01 OK ( 0.71 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 0.82 sec) acn-3.inp - OK ( 0.81 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.19 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.14 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.20 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.17 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.74 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.36 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.33 sec) test_pair.inp -0.138093943980071 OK ( 0.08 sec) test_ub1.inp 3.217393655177664 OK ( 0.03 sec) test_ub2.inp 2.580760859555949 OK ( 0.02 sec) mfi.inp 0.433855168086E+00 OK ( 1.13 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 0.85 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 0.90 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 0.79 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.20 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.19 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.49 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.37 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 0.70 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 0.72 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.71 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 0.76 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 0.77 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.80 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.87 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 0.70 sec) interface.inp -0.582242994901E+00 OK ( 0.10 sec) interface-2.inp - OK ( 0.10 sec) mfi_geo.inp 0.1229559807 OK ( 0.66 sec) mfi_geo2.inp 0.0119785072 OK ( 0.92 sec) mfi_geo3.inp 0.0000039863 OK ( 1.73 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.71 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.77 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.72 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.82 sec) argon_opt_cell.inp -0.1961397726 OK ( 15.85 sec) argon_opt_cell_ks.inp -0.1951755656 OK ( 12.40 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.06 sec) Si_tersoff.inp -4.9278652447 OK ( 2.26 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.45 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.42 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.08 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.13 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-12 (86 of 274) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-7-2 (100 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nonortho graphite.inp -0.195249325153E+02 OK ( 0.80 sec) graphite2.inp -0.197272966923E+02 OK ( 0.83 sec) graphite3.inp -0.195249325159E+02 OK ( 0.79 sec) graphite-stm.inp - OK ( 6.77 sec) graphite-lumo.inp -15.517030 OK ( 1.82 sec) graph_b111.inp 2.15956187930E+01 OK ( 7.05 sec) graph_b111_gapw.inp 1.70660769659E+01 OK ( 9.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nonortho (97 of 274) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nmr-uks-1 (101 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877447 OK ( 6.25 sec) RI_MP2_H2O_MME.inp -17.054236987683790 OK ( 2.69 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834592 OK ( 4.69 sec) RI_MP2_CH3.inp -7.284101370683140 OK ( 3.29 sec) opt_basis_O_ext_init.inp -0.09704622653270 OK ( 5.50 sec) opt_basis_O_auto_gen.inp -0.09700205381400 OK ( 6.10 sec) opt_basis_O_num_func.inp -0.09706605820103 OK ( 5.44 sec) RI_MP2_CH3_auto.inp -7.283986189880400 OK ( 3.47 sec) RI_MP2_H2O_svd.inp -17.049450979835914 OK ( 2.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ri-mp2 (95 of 274) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hfx-periodic (102 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916433 OK ( 0.80 sec) H2_pao_exp.inp -1.160920889695207 OK ( 13.47 sec) H2_pao_fock.inp -1.160920879048499 OK ( 11.16 sec) H2_pao_rotinv.inp -1.160920882475637 OK ( 2.86 sec) H2_pao_gth.inp -1.160920853945160 OK ( 7.15 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.24 sec) H2_pao_exp_checkgrad.inp - OK ( 1.80 sec) H2_pao_fock_checkgrad.inp - OK ( 2.96 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.96 sec) H2_pao_gth_checkgrad.inp - OK ( 6.82 sec) H2_pao_fock_checkforces.inp - OK ( 2.43 sec) H2_pao_rotinv_checkforces.inp - OK ( 2.35 sec) H2O_hybrid_ML.inp -17.187378917426759 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-pao-1 (94 of 274) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hybrid-4 (103 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649567497 OK ( 2.63 sec) almo-no-deloc.inp -137.557304847844136 OK ( 2.09 sec) s-almo-no-deloc.inp -376.100830281439357 OK ( 3.54 sec) s-almo-no-deloc-odd-ne.inp -115.255611360340168 OK ( 3.95 sec) FH-chain.inp -98.108319996509067 OK ( 2.91 sec) ion-pair.inp -115.006279639496057 OK ( 21.57 sec) LiF.inp -127.539319485672280 OK ( 7.26 sec) zero-electron-frag.inp -98.728605260076520 OK ( 4.10 sec) matrix-iterate.inp -127.379124535159889 OK ( 7.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-almo-2 (96 of 274) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gapw (104 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/ATOM/regtest-1 Ac.inp -24338.791030113989 OK ( 0.09 sec) Ag.inp -5315.691187428829 OK ( 0.38 sec) Al.inp -242.815232497785 OK ( 0.28 sec) Am.inp -30427.792798441726 OK ( 0.48 sec) Ar.inp -526.694446799816 OK ( 0.27 sec) As.inp -2260.822276847675 OK ( 0.34 sec) At.inp -21838.167125322652 OK ( 0.07 sec) Au.inp -19017.203789898151 OK ( 0.12 sec) Ba.inp -8135.267022793038 OK ( 0.12 sec) Be.inp -12.028666750855 OK ( 0.06 sec) Bi.inp -21538.492056252428 OK ( 0.56 sec) B.inp -24.642996122822 OK ( 0.28 sec) Bk.inp -29092.102935137125 OK ( 0.26 sec) Br.inp -2573.230344502084 OK ( 0.07 sec) Ca.inp -36.624348718726 OK ( 0.09 sec) Cd.inp -4755.162250522540 OK ( 0.04 sec) Ce.inp -7580.953295739566 OK ( 0.21 sec) Cf.inp -32945.088998310624 OK ( 0.11 sec) C.inp -37.800453482378 OK ( 0.25 sec) Cl.inp -12.014421996940 OK ( 0.08 sec) Cm.inp -32145.587504855175 OK ( 0.11 sec) Co.inp -1380.064008932945 OK ( 0.23 sec) Cr.inp -1048.280115347610 OK ( 0.24 sec) Cs.inp -7783.852858866965 OK ( 0.35 sec) Cu.inp -1660.947580362261 OK ( 0.44 sec) Dy.inp -12424.359254432280 OK ( 0.31 sec) Er.inp -13365.376348109563 OK ( 0.26 sec) Es.inp -28975.418149043067 OK ( 0.03 sec) Eu.inp -11038.900942216147 OK ( 0.26 sec) Fe.inp -1269.185907354047 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344728 OK ( 0.20 sec) Fr.inp -24256.533496930082 OK ( 0.27 sec) Ga.inp -141.305136524845 OK ( 0.10 sec) Gd.inp -10382.687670791556 OK ( 0.21 sec) Ge.inp -2076.605271023540 OK ( 0.52 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084753 OK ( 0.14 sec) Hg.inp -18489.969415112198 OK ( 0.53 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656406 OK ( 0.28 sec) I.inp -6277.337937891352 OK ( 0.03 sec) In.inp -5742.002592064525 OK ( 0.29 sec) Ir.inp -16809.392853649348 OK ( 0.38 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503373 OK ( 0.07 sec) La.inp -8907.178393448130 OK ( 0.10 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558688 OK ( 0.15 sec) Lu.inp -13847.754838320014 OK ( 0.12 sec) Md.inp -32034.920390459061 OK ( 0.12 sec) Mg.inp -199.838235999810 OK ( 0.03 sec) Mn.inp -1148.426745992359 OK ( 0.20 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900050 OK ( 0.47 sec) Nb.inp -3788.706944734585 OK ( 0.19 sec) Nd.inp -9285.360557295486 OK ( 0.45 sec) Ne.inp -128.741292431383 OK ( 0.42 sec) Ni.inp -1507.584369129007 OK ( 0.41 sec) N.inp -54.324392743876 OK ( 0.10 sec) No.inp -32781.062987846883 OK ( 0.11 sec) Np.inp -26324.227023421812 OK ( 0.08 sec) O.inp -74.916452218172 OK ( 0.08 sec) Os.inp -16293.593739778888 OK ( 0.21 sec) Pa.inp -25009.637645804287 OK ( 0.22 sec) Pb.inp -19523.620036653585 OK ( 0.42 sec) Pd.inp -4937.941493761918 OK ( 0.42 sec) P.inp -341.025422074612 OK ( 0.66 sec) Pm.inp -9651.249736044902 OK ( 0.24 sec) Po.inp -20670.502303047506 OK ( 0.22 sec) Pr.inp -8895.969300207924 OK ( 0.14 sec) Pt.inp -16995.855824396458 OK ( 0.14 sec) Pu.inp -27028.459891878814 OK ( 0.49 sec) Ra.inp -14723.104398983769 OK ( 0.08 sec) Rb.inp -2936.319637163684 OK ( 0.38 sec) Re.inp -15779.783125021464 OK ( 0.11 sec) Rh.inp -4682.991529519681 OK ( 0.07 sec) Rn.inp -21819.776384259461 OK ( 0.54 sec) Ru.inp -4438.882360361491 OK ( 0.22 sec) Sb.inp -6310.230407621426 OK ( 0.20 sec) Sc.inp -758.665287388328 OK ( 0.13 sec) Se.inp -2401.120959563849 OK ( 0.32 sec) Si.inp -289.360567005379 OK ( 0.24 sec) S.inp -398.093297681921 OK ( 0.23 sec) Sm.inp -10038.122558654830 OK ( 0.36 sec) Sn.inp -6019.814831869673 OK ( 0.21 sec) Sr.inp -3129.388218546483 OK ( 0.15 sec) Ta.inp -14795.474901677373 OK ( 0.24 sec) Tb.inp -11229.649115708389 OK ( 0.13 sec) Tc.inp -4206.714144398868 OK ( 0.11 sec) Te.inp -6614.277191170444 OK ( 0.25 sec) Th.inp -24362.665311389985 OK ( 0.39 sec) Ti.inp -849.069869775764 OK ( 0.23 sec) Tl.inp -18964.980392422654 OK ( 0.12 sec) Tm.inp -12943.673231341236 OK ( 0.36 sec) U.inp -25598.130377186208 OK ( 0.73 sec) V.inp -941.660675122608 OK ( 0.07 sec) W.inp -15283.018032218459 OK ( 0.25 sec) Xe.inp -5307.534782330837 OK ( 0.20 sec) Yb.inp -13395.794054369175 OK ( 0.14 sec) Y.inp -3333.557345854176 OK ( 0.09 sec) Zn.inp -1699.535304184784 OK ( 0.07 sec) Zr.inp -3536.662607697581 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/ATOM/regtest-1 (91 of 274) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nmr-6 (105 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gapw-4 CO.inp -111.98853660284684 OK ( 0.55 sec) CO_xastpxfh.inp -92.34078808086151 OK ( 1.35 sec) CO_xastpxfh_locall.inp -92.76703520816115 OK ( 2.09 sec) CO_xastpxfh_150Ry.inp -92.84739365620358 OK ( 2.63 sec) CO_xastpxfh_pdos.inp -92.34078808086151 OK ( 2.64 sec) H2O_gpw.inp -17.10774257570873 OK ( 2.72 sec) Ne-BP.inp -128.04346037104071 OK ( 1.18 sec) H2O_gpw_full_gapw.inp -17.10774257570880 OK ( 2.30 sec) H2O_Onopaw.inp -17.10774257570855 OK ( 2.38 sec) H2O_allnopaw.inp -16.14000416634297 OK ( 6.31 sec) H2O_Hnopaw_pp.inp -14.67461500143776 OK ( 0.34 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 0.89 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 0.96 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 0.96 sec) H2O_Onopaw_gop.inp -17.10699808931150 OK ( 2.05 sec) Fe.inp -1169.32261586004483 OK ( 0.44 sec) H2O_constant_extpot_GAPW.inp -17.15693243216039 OK ( 2.11 sec) H2O_uniform_efield_GAPW.inp -17.15696477358603 OK ( 3.80 sec) O2_xas_beta_spin.inp -20.79715367779688 OK ( 3.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gapw-4 (98 of 274) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ot-1 (106 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.65 sec) mol.inp -0.713831957463E+02 OK ( 13.16 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.20 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.18 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 -348.94150458005089 OK ( 1.60 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.81 sec) water_3_full.inp -12.8190719912 OK ( 1.01 sec) water_3_full_num.inp -12.8190719693 OK ( 0.94 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 4.35 sec) water_3_walls.inp -0.127764135533E+02 OK ( 4.41 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 4.11 sec) zwitt.inp -0.336338875788E+02 OK ( 3.76 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 5.09 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 4.82 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 5.51 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 6.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/SE/regtest (99 of 274) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-cdft (107 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.18 sec) CH4-PBE0_TC.inp -7.94392207394971 OK ( 3.41 sec) CH3-PBE0_TC.inp -7.34351803811805 OK ( 4.10 sec) CH3-PBE0_TC_LRC.inp -7.35848767039026 OK ( 6.05 sec) CH4-PBE0_TC_LRC.inp -7.96099821193423 OK ( 4.48 sec) farming-1.inp - OK ( 8.41 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853443 OK ( 1.41 sec) Ne-periodic-shortrange.inp -772.98184640121076 OK ( 4.93 sec) wB97X-V.inp -1.11098988553847 OK ( 2.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hybrid-4 (103 of 274) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest-2-2 (108 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501110 OK ( 2.00 sec) H2O-trunc-auto.inp -75.99943504501111 OK ( 2.30 sec) H2O-coul-0.inp -76.02314790926964 OK ( 1.98 sec) H2O-trunc-auto-md.inp -0.752385976544E+02 OK ( 3.89 sec) CH3-trunc-auto.inp -39.13005530688506 OK ( 2.87 sec) CH3-trunc-1.inp -39.36116309767805 OK ( 3.33 sec) CH3-trunc-auto-md.inp -0.387264301815E+02 OK ( 5.85 sec) CH3-coul-0.inp -39.39910229689126 OK ( 2.87 sec) h2o-respa.inp -76.02310918725004 OK ( 13.14 sec) h2o-respa_restart.inp -76.02267217094065 OK ( 9.19 sec) H2O-id-auto.inp -88.00800458675087 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hfx-periodic (102 of 274) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gapw-1 (109 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.20 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422974 OK ( 0.18 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.28 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310711 OK ( 0.33 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672373 OK ( 0.43 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741767 OK ( 0.37 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333243 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699536 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184935062 OK ( 0.55 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.35 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410261 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.40 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997892 OK ( 0.32 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055707 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735651 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515105977 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.45 sec) UO2-switch2binary_restart-1.inp -77.426302152735062 OK ( 0.41 sec) UO2-switch2binary_restart-2.inp -77.379440574247909 OK ( 0.42 sec) UO2-switch2binary_restart-3.inp -77.372160495540086 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358921 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788224 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737816 OK ( 0.85 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958078 OK ( 0.86 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 0.83 sec) UO2-2x2x2-genpot_units.inp -77.461096432231159 OK ( 0.52 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.31 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309500 OK ( 0.53 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722188 OK ( 0.42 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 0.71 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455317 OK ( 0.32 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101291 OK ( 0.45 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618425 OK ( 0.29 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459894 OK ( 0.80 sec) UO2-2x2x2-cascade-1.inp -77.223324647988306 OK ( 2.04 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455317 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089582 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266393 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972881 OK ( 0.29 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232766 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377254 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543701 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915464 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499331 OK ( 0.38 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070552 OK ( 0.56 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067766 OK ( 0.23 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070481 OK ( 0.23 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853825 OK ( 1.65 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827850983 OK ( 0.16 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855360 OK ( 0.18 sec) UO2-4x4x4-fixd.inp -619.588154772236635 OK ( 0.49 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 0.89 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 0.87 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.10 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-7-2 (100 of 274) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ps-implicit-1-1 (110 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681176E+03 OK ( 5.20 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 5.96 sec) O2-UKS-NMR-3.inp 0.681222E+03 OK ( 5.32 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.19 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 6.11 sec) O2-UKS-NMR-6.inp 0.681849E+03 OK ( 5.90 sec) O2-UKS-NMR-7.inp 0.681055E+03 OK ( 6.11 sec) O2-UKS-NMR-8.inp 0.681849E+03 OK ( 6.16 sec) O2-UKS-NMR-9.inp 0.681222E+03 OK ( 5.25 sec) O2-UKS-NMR-10.inp 0.681071E+03 OK ( 6.02 sec) O2-UKS-NMR-11.inp 0.681851E+03 OK ( 5.67 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 5.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nmr-uks-1 (101 of 274) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-pao-4 (111 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414045 OK ( 0.44 sec) H2O-gapw-all.inp -75.88129901177528 OK ( 0.61 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.21 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.34 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.30 sec) H2O-gapwxc-gth.inp -17.16421780562357 OK ( 0.96 sec) H2S-gapw.inp -11.26886317831780 OK ( 0.48 sec) HF_gapw_all_LB.inp -98.78814781392136 OK ( 0.49 sec) OF_gapw_all_lsd_LB.inp -174.10093735008525 OK ( 1.20 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.30 sec) He2-all.inp -5.00398521082517 OK ( 0.47 sec) He2-all-md.inp -5.02915069972229 OK ( 2.23 sec) H2O-gapw-gth-pvh.inp -17.16034506414044 OK ( 0.54 sec) H2O-gapw-all_noortho.inp -75.88145710711743 OK ( 0.72 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.30 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.36 sec) Be_GAPW.inp -14.78558413889442 OK ( 0.43 sec) Na_atom.inp -154.80563563672573 OK ( 2.62 sec) h2o_dist.inp -17.10541211310300 OK ( 1.11 sec) H2S-gapw-gop.inp -11.25667348799483 OK ( 1.06 sec) H2S-gapw-ot.inp -11.03318649928669 OK ( 0.47 sec) H2S-gapw-gop-ot.inp -11.25777225805326 OK ( 1.25 sec) xrd.inp - OK ( 0.93 sec) HF_gapw_TPSS.inp -100.48684877597228 OK ( 23.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gapw (104 of 274) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-kind (112 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848940714 OK ( 3.44 sec) HeH-water-cdft-state-1.inp - OK ( 6.12 sec) HeH-water-cdft-state-2.inp - OK ( 4.89 sec) HeH-water-mixed-cdft-1.inp 0.318940758387 OK ( 2.53 sec) HeH-water-mixed-cdft-2.inp 0.318940758387 OK ( 3.22 sec) HeH-water-mixed-cdft-3.inp -2.564762048042054 OK ( 6.36 sec) HeH-water-mixed-cdft-4.inp -2.564762048013251 OK ( 8.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-cdft (107 of 274) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-polar (113 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ot-1 H2O.inp -17.13993294347305 OK ( 0.86 sec) H2O-print.inp -17.13993294347305 OK ( 2.85 sec) H2O-OT-1.inp -17.13993288711858 OK ( 1.14 sec) H2O-OT-2.inp -17.13993271169253 OK ( 1.12 sec) H2O-OT-3.inp -17.14010565296122 OK ( 3.46 sec) H2O-OT-4.inp -17.13983663796184 OK ( 0.55 sec) H2O-OT-5.inp -17.14028120016576 OK ( 0.37 sec) H2O-OT-6.inp -17.14023441038941 OK ( 1.89 sec) H2-1.inp -0.81434928939889 OK ( 0.89 sec) H2-2.inp -0.80551808334122 OK ( 0.76 sec) H2-3.inp -0.81893458480540 OK ( 1.00 sec) Ar-14.inp -20.95260103651541 OK ( 0.20 sec) Ar-15.inp -20.94915328744440 OK ( 0.35 sec) Ar-16.inp -20.95260103651541 OK ( 0.21 sec) Ar-17.inp -20.94915310647808 OK ( 0.28 sec) Ar-18.inp -20.95260103651541 OK ( 0.23 sec) Ar-19.inp -20.94915329488925 OK ( 0.27 sec) Ar-20.inp -20.95260103651542 OK ( 0.23 sec) Ar-21.inp -20.94915329581157 OK ( 0.26 sec) H2O-7.inp -16.61131960956054 OK ( 0.29 sec) H2O-8.inp -16.81098263922691 OK ( 1.27 sec) H2O-9.inp -16.81101028393629 OK ( 0.74 sec) H2O-10.inp -16.81101154661030 OK ( 0.84 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 2.00 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 1.47 sec) H2O-OT-ASPC-3.inp -17.13994199189048 OK ( 2.08 sec) H2O-OT-ASPC-4.inp -17.13994198373827 OK ( 1.96 sec) H2O-OT-ASPC-5.inp -17.13993068768174 OK ( 1.02 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 0.91 sec) H2O-bs_input.inp -17.13993294347305 OK ( 0.86 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 2.14 sec) H2O-broyden-2.inp -17.16049547946143 OK ( 2.01 sec) H2O-inverse_up.inp -17.14017488222627 OK ( 1.71 sec) H2O-magnetic.inp 0.00000000 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ot-1 (106 of 274) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-5 (114 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.19 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.01 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.34 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.26 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.52 sec) no-gapw-1.inp 0.239535E+04 OK ( 4.75 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.95 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.64 sec) no-gapw-4.inp 0.329470E+03 OK ( 4.90 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.55 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.25 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.09 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 5.57 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 5.29 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.41 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.89 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.19 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 0.99 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.22 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.46 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 1.92 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 1.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nmr-6 (105 of 274) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nmr-1 (115 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725419836 OK ( 3.79 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265901 OK ( 4.45 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 8.31 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 8.12 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467314 OK ( 1.17 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467314 OK ( 1.16 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 2.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ps-implicit-1-1 (110 of 274) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ot-2 (116 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-kind ch2o_1.inp -22.56644338703078 OK ( 0.38 sec) ch2o_2.inp -22.56644338703074 OK ( 0.44 sec) ch2o_3.inp -59.93603129436816 OK ( 0.42 sec) ch2o_4.inp -59.93603129436806 OK ( 0.38 sec) ch2o_5.inp -22.56644338703076 OK ( 0.48 sec) ch2o_6.inp -59.93603129436809 OK ( 0.46 sec) ch2o_7.inp -22.56644338703075 OK ( 0.46 sec) ch2o_8.inp -22.56644338703075 OK ( 0.35 sec) ch2o_9.inp -22.56644338703075 OK ( 0.39 sec) H2_upf.inp -1.13501862923345 OK ( 4.22 sec) H2O_upf.inp -17.11482921299199 OK ( 6.88 sec) CH2O_upf.inp -22.74203963671809 OK ( 8.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-kind (112 of 274) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-almo-1 (117 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gapw-1 CO.inp -110.24233125201465 OK ( 0.23 sec) CO_xastphh.inp -100.25171072116628 OK ( 0.62 sec) CO_xastphh_r.inp -90.51322995242317 OK ( 1.12 sec) CO_xastpfh.inp -79.09997117400185 OK ( 1.61 sec) CH3SH_xastpfh_overlap.inp -430.51912534155178 OK ( 10.92 sec) CH3SH_xastpfh_list.inp -430.51907934798271 OK ( 3.28 sec) c8_pmix_gapw_all.inp -302.63376739633429 OK ( 3.85 sec) c8_pmix_gapw_all_xashh.inp -297.77088288768982 OK ( 3.24 sec) c8_broy_gapw_all.inp -303.76231051465828 OK ( 0.80 sec) c8_broy_gapw_all_xashh.inp -296.95066303778322 OK ( 7.38 sec) CO_xastpfh_gsot.inp -79.09997113686492 OK ( 2.58 sec) CO_xastpflex.inp -104.77564814878669 OK ( 6.24 sec) CO_xastpflex_c0.3l0.7.inp -96.35064344007927 OK ( 0.98 sec) CO_xastpflex_c0.3.inp -96.24333752598426 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gapw-1 (109 of 274) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-1-4 (118 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005869 OK ( 7.12 sec) H2_dist_0.9_pao.inp -1.153696829899657 OK ( 7.07 sec) H2_dist_1.2_pao.inp -1.105593015895881 OK ( 6.30 sec) H2_dist_0.9_GP.inp -1.153605590904686 OK ( 0.45 sec) H2_dist_0.9_NN.inp -1.153602373734985 OK ( 2.58 sec) H2_dist_0.9_LAZY.inp -1.153510619361342 OK ( 0.41 sec) H2_GP_pot_checkforces.inp - OK ( 3.13 sec) H2_GP_overlap_checkforces.inp - OK ( 2.50 sec) H2_GP_r12_checkforces.inp - OK ( 2.86 sec) H2_LAZY_checkforces.inp - OK ( 2.99 sec) H2_NN_r12_checkforces.inp - OK ( 4.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-pao-4 (111 of 274) done in 49.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.50 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 6.42 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 1.32 sec) H2O_md_polar.inp 0.635637722131 OK ( 12.37 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.27 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.30 sec) h2o_LRraman_LRI.inp 0.004262343513 OK ( 2.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-polar (113 of 274) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest-3-4 (119 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mp2-3 (120 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488259133 OK ( 2.27 sec) ZrF2-PM6.inp -986.05934590959009 OK ( 0.86 sec) Hg_cat.inp -17.60873200000000 OK ( 0.14 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.03 sec) Fe2.inp -841.18110698087833 OK ( 0.23 sec) FeC.inp -545.05816363206463 OK ( 0.24 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.27 sec) FeH_7cat.inp -144.32569270051391 OK ( 0.18 sec) FeH_8cat.inp -46.77363824958216 OK ( 0.23 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.04 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342261 OK ( 2.31 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488259133 OK ( 2.49 sec) CH3Cl2.inp -675.24590158166950 OK ( 1.96 sec) c2h5cl.inp -567.95662868872785 OK ( 13.30 sec) sio2.inp -655.26147156432000 OK ( 4.56 sec) stp1.inp -1789.84713338782581 OK ( 0.16 sec) stp2.inp -1866.80999960499707 OK ( 0.29 sec) stp3.inp -1830.57737362865873 OK ( 0.29 sec) stp4.inp -1855.59205973407984 OK ( 0.21 sec) stp6.inp -1789.84713338782581 OK ( 0.20 sec) scan_zn_1w_cp2k.inp -282.31129947389235 OK ( 2.65 sec) zn_1w_debug.inp -329.29454943656020 OK ( 13.87 sec) H2O-32.inp -10178.11028409550636 OK ( 2.90 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.43 sec) 2h2o_disp1.inp -649.05174548613377 OK ( 0.20 sec) 2h2o_disp2.inp -649.05174548613377 OK ( 0.17 sec) 2h2o_disp3.inp -649.14047694570957 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest-2-2 (108 of 274) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sccs-2 (121 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276409 OK ( 4.99 sec) CH3_GPW.inp -7.299545357478569 OK ( 7.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mp2-3 (120 of 274) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dm-ls-scf-3 (122 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049702957 OK ( 7.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sccs-2 (121 of 274) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hole-funct (123 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-almo-1 almo-x.inp -137.653122943851031 OK ( 1.89 sec) almo-guess.inp -137.653042892989532 OK ( 4.08 sec) almo-scf.inp -137.652214083398292 OK ( 4.71 sec) almo-d.inp -85.963944792925119 OK ( 8.65 sec) almo-fullx.inp -137.653899517159886 OK ( 2.41 sec) almo-fullx-then-scf.inp -137.653043387279240 OK ( 3.69 sec) almo-then-wannier.inp -137.653091045566327 OK ( 2.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-almo-1 (117 of 274) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/MC/regtest (124 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 10.37 sec) JAC_us.inp -0.123302841454E+03 OK ( 10.74 sec) JAC_gen.inp -0.125331681881E+03 OK ( 10.74 sec) arginine.inp 0.109450724370E+00 OK ( 0.31 sec) arginine0.inp 0.115267385339E+00 OK ( 0.21 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.25 sec) water_reord.inp 0.183700943310E-02 OK ( 0.68 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.36 sec) liquid.inp -0.857747949868E+02 OK ( 1.15 sec) wat125.inp -0.201482786158E+01 OK ( 0.42 sec) wat125_Tanneal.inp 125.766658 OK ( 0.27 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.38 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.87 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.09 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.12 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.29 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.73 sec) acn-2.inp - OK ( 0.81 sec) H2OFe-5_75-2.inp - OK ( 0.34 sec) I3.inp 0.130398739829E+02 OK ( 0.20 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-5 (114 of 274) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest-3-2 (125 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.40 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.00 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.93 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.46 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 1.64 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.36 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.78 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.14 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.69 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.10 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.41 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.65 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.42 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.38 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 9.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nmr-1 (115 of 274) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-bs (126 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167798 OK ( 0.27 sec) N3-2.inp -29.65932125324809 OK ( 1.32 sec) N3-3.inp -29.49104040754989 OK ( 1.45 sec) N3-4.inp -29.21393266858101 OK ( 1.49 sec) N3-5.inp -29.50636857423443 OK ( 2.50 sec) N3-6.inp -29.47155900828331 OK ( 1.30 sec) N3-7.inp -29.34245996463855 OK ( 1.66 sec) N3-8.inp -27.49588880550096 OK ( 0.86 sec) N3-9.inp -29.51855239911016 OK ( 1.04 sec) N3-10.inp -29.76885496565889 OK ( 0.79 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 0.36 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 0.49 sec) H-1.inp -0.48747822927140 OK ( 0.27 sec) H-2.inp -0.48747588716604 OK ( 0.25 sec) H2O-1.inp -15.42239209735920 OK ( 0.22 sec) H2O.inp -17.16150637179290 OK ( 1.15 sec) H2O-dist-1.inp -34.28553811389267 OK ( 0.47 sec) H2O-dist-2.inp -34.28553811389267 OK ( 0.37 sec) H2O-dist-3.inp -34.28553811389267 OK ( 0.45 sec) H2O-dist-4.inp -34.28553811389267 OK ( 0.42 sec) H2O-dist-8.inp -33.47012389900991 OK ( 0.21 sec) H2_trip.inp -0.71619563505473 OK ( 0.47 sec) C-sic-1.inp -5.25260234791276 OK ( 1.15 sec) C-sic-2.inp -5.28420620593517 OK ( 0.74 sec) C_ot.inp -5.33746454516257 OK ( 0.43 sec) C_fermi.inp -5.34109284627949 OK ( 0.38 sec) Al_fermi.inp -8.17296838715155 OK ( 1.50 sec) H2O-plan-2.inp - OK ( 1.15 sec) H2O-plan-3.inp - OK ( 3.69 sec) H2O-broy.inp -15.92280592863548 OK ( 0.47 sec) H2O-dist-17.inp -33.47012389900991 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ot-2 (116 of 274) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dft-filtermat (127 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668851250 OK ( 4.30 sec) Al2O3.inp -202.455703790501730 OK ( 2.44 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 4.26 sec) Co_complex.inp -134.129933982043440 OK ( 1.12 sec) N3_rp_md.inp -270.165560049583632 OK ( 8.49 sec) N3_dp_md.inp -270.165693708854178 OK ( 8.25 sec) N3_rp_dp_md.inp -270.165612978419233 OK ( 8.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest-3-4 (119 of 274) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nmr-4 (128 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 2.60 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832588 OK ( 3.05 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 0.72 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057247 OK ( 0.65 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241284 OK ( 0.23 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730272 OK ( 1.49 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 0.62 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835359 OK ( 2.96 sec) CH_GV09_1.0.inp -4.43307760725346 OK ( 5.11 sec) H2O_GV09_1.0.inp -13.36025091212545 OK ( 6.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hole-funct (123 of 274) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-7 (129 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.60 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 3.52 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.44 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.19 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.15 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345776 OK ( 2.30 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.37 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 3.12 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 2.23 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.44 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.26 sec) multipole_ch_dip.dbg_st.inp 0.000000013963 OK ( 1.75 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036256 OK ( 0.92 sec) multipole_ch_qu.dbg_st.inp 0.000000051375 OK ( 0.69 sec) multipole_charge.dbg_st.inp 0.000000001738 OK ( 0.19 sec) multipole_dip_qu.dbg_st.inp 0.000000032581 OK ( 0.96 sec) multipole_dipole.dbg_st.inp 0.000000010656 OK ( 1.61 sec) multipole_quadrupole.dbg_st.inp 0.000000057907 OK ( 1.58 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.10 sec) water_charge_array.inp -0.396436748361E-03 OK ( 0.98 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.93 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.03 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.18 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.26 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.28 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.45 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.07 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-1-4 (118 of 274) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-pol (130 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833887404 OK ( 4.95 sec) cu2cl6_m3_std.inp -169.43148332777682 OK ( 4.76 sec) cu2cl6_m1_clp6cud9.inp -183.98920658852057 OK ( 4.84 sec) cu2cl6_m3_clp6cud9.inp -183.76051965978792 OK ( 4.69 sec) o2.inp -31.67129696553245 OK ( 5.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-bs (126 of 274) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-6 (131 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641273810 OK ( 4.54 sec) Si_bulk8-2.inp -31.297821641258846 OK ( 4.33 sec) Si_bulk8-3.inp -31.297821641272524 OK ( 4.98 sec) Si_bulk8-4.inp -31.297821641270176 OK ( 4.63 sec) Si_bulk8-5.inp -31.297821641853353 OK ( 4.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dft-filtermat (127 of 274) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ps-implicit-1-2 (132 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.39 sec) MC_QS_restart.inp -51.34909000 OK ( 1.79 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.69 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.66 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.32 sec) canonical.inp 0.55333815 OK ( 0.18 sec) canonical_bias.inp 0.38566238 OK ( 0.52 sec) virial.inp -.723498E+03 OK ( 0.72 sec) hmc.inp -2.49775342 OK ( 10.84 sec) MC_QS_cluster.inp -123.50714373283496 OK ( 17.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/MC/regtest (124 of 274) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest-2-1 (133 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.38 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.40 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.31 sec) H2_curvy-1.inp -27.808687287777069 OK ( 1.09 sec) H2_curvy-2.inp -27.808687287777055 OK ( 2.95 sec) H2_curvy-3.inp -27.808687287777062 OK ( 1.19 sec) H2O-chebyshev-01.inp -32.574187281046818 OK ( 1.29 sec) H2O-ewindow-01.inp -17.178459065026139 OK ( 5.24 sec) H2O-dft-ecube.inp -51.496123149381447 OK ( 3.71 sec) H2O-dipole.inp 0.48621123 OK ( 2.14 sec) H2O-restart-write.inp -51.496123149381432 OK ( 2.15 sec) H2O-restart-read.inp -51.496123418414150 OK ( 0.97 sec) H2O-restart-read-curvy.inp -51.496124073690829 OK ( 1.18 sec) H2O-curvy-prop.inp -17.163926787927821 OK ( 2.54 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.31 sec) H2O-dftb-tc2-2.inp -65.156509348964889 OK ( 0.34 sec) ch4_DIIS-TRS4.inp -7.995026750654228 OK ( 0.53 sec) cho_DIIS-TRS4.inp -22.137028020221521 OK ( 0.91 sec) C_TRS4.inp -5.308659140604826 OK ( 20.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dm-ls-scf-3 (122 of 274) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dft-vdw-corr-2 (134 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400354 OK ( 2.07 sec) si8_broy_kry.inp -31.06534449807981 OK ( 4.06 sec) si8_broy_kry_r.inp -31.06537126808109 OK ( 8.80 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 3.18 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 2.98 sec) si8_broy_lsd.inp -31.14863007679917 OK ( 3.21 sec) md-01.inp -0.116386167908E+01 OK ( 3.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-7 (129 of 274) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sparsity (135 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743431 OK ( 2.15 sec) H2O-3.inp -23.374149178307562 OK ( 8.25 sec) N3-rp_colvar.inp -270.215634431173044 OK ( 8.51 sec) Periclase.inp -44.998481897028569 OK ( 3.24 sec) Periclase_2.inp -42.823082175281115 OK ( 6.63 sec) H2O-MNDO-KDSOd.inp -351.37908064005376 OK ( 3.25 sec) LM-KSDO.inp -5270.28169316256208 OK ( 4.37 sec) LM-KSDO-D.inp -5270.37710158089249 OK ( 6.25 sec) SiO2.inp -2190.75485595657756 OK ( 7.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest-3-2 (125 of 274) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-admm-2 (136 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797544 OK ( 4.46 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672460 OK ( 4.98 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209009 OK ( 5.19 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 1.03 sec) Ar_neumann.inp -21.07453252008565 OK ( 7.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ps-implicit-1-2 (132 of 274) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-double-hybrid-2 (137 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.74 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.67 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.43 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 6.47 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.68 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.22 sec) no_list-1.inp 0.105739E+04 OK ( 5.34 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.72 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.77 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.71 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.34 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.48 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 6.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nmr-4 (128 of 274) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest (138 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508739 OK ( 3.81 sec) H2O_DSD-BLYP.inp -76.311305833143138 OK ( 3.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-double-hybrid-2 (137 of 274) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dm-ls-scf-1 (139 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.09 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 10.00 sec) deca_cg.inp -0.710872118265617 OK ( 0.36 sec) deca_sc.inp -0.252779471272457 OK ( 0.45 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.05 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.09 sec) nacl_cg.inp -160.303854183954741 OK ( 1.88 sec) nacl_sc.inp -160.303854183864075 OK ( 2.36 sec) quartz_cg.inp 0.110910625643E+02 OK ( 13.25 sec) quartz_sc.inp 0.110910625668E+02 OK ( 12.50 sec) flibe.inp -0.117512040363E+01 OK ( 0.18 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 ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-pol (130 of 274) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-admm-dm (140 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587662 OK ( 1.05 sec) Ar-ref-2.inp -42.09263109461517 OK ( 1.13 sec) Ar-ref-3.inp -42.11488990470021 OK ( 5.63 sec) Ar-ref-4.inp -42.28547136845754 OK ( 6.47 sec) Ar-ref-5.inp -42.11488990470018 OK ( 2.96 sec) Ar-ref-6.inp -42.28547136845754 OK ( 3.58 sec) Ar-ref-7.inp -42.28547136845753 OK ( 3.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sparsity (135 of 274) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-md-extrap (141 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 0.84 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 0.69 sec) JAC_distr.inp -0.123353543684E+03 OK ( 11.30 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.30 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.14 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.83 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.48 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.55 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.49 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.20 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.07 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.59 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.52 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.67 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 0.62 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 0.57 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 0.62 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 0.56 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 0.59 sec) cubane_15.inp 0.1143720633 OK ( 0.30 sec) cubane_0.inp 0.1143720633 OK ( 0.33 sec) cf_genpot_debug.inp - OK ( 0.19 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 0.91 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 0.61 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.49 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 ( 0.35 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.36 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.29 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.26 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-6 (131 of 274) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-double-hybrid-3 (142 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287981 OK ( 3.90 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371464 OK ( 4.32 sec) CH3-BP-CAUCHY.inp -7.36936246287981 OK ( 3.65 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371464 OK ( 4.30 sec) CH4-BP-MO_DIAG.inp -8.07859057522771 OK ( 2.42 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522772 OK ( 2.60 sec) CH4-BP-NONE.inp -8.07630758920460 OK ( 2.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-admm-2 (136 of 274) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ps-implicit-2-3 (143 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.04 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.23 sec) dftd3_t6.inp -84.2986351038 OK ( 2.09 sec) dftd3_t7.inp -84.2986244998 OK ( 2.45 sec) dftd3_t8.inp -0.00115782786021 OK ( 3.32 sec) dftd3_t9.inp -0.00115772641844 OK ( 1.29 sec) dftd3_t10.inp -0.00117296325816 OK ( 1.31 sec) dftd3_t11.inp -84.2986400085 OK ( 2.21 sec) dftd3_t12.inp -0.00117296325816 OK ( 1.25 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.42 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.47 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.47 sec) dftd3_t16.inp -2.42360772710E-02 OK ( 1.22 sec) argon-vdW-DF1.inp -85.04054534692072 OK ( 0.80 sec) argon-vdW-DF2.inp -85.20254545254815 OK ( 0.84 sec) argon-vdW-DF-cx.inp -84.54205188165714 OK ( 0.93 sec) argon-vdW-DF1-C09.inp -84.50117957603226 OK ( 0.89 sec) argon-vdW-DF-optB88.inp -84.83650261177334 OK ( 1.48 sec) argon-vdW-DF-optPBE.inp -84.83934531955803 OK ( 1.44 sec) argon-vdW-DF2-b86r.inp -84.62927314675832 OK ( 0.88 sec) argon-vdW-DF-cx0p.inp -42.30332492815185 OK ( 4.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dft-vdw-corr-2 (134 of 274) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-2-2 (144 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320637 OK ( 4.15 sec) CH3_B2PLYP_allelec.inp -39.834792818663487 OK ( 8.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-double-hybrid-3 (142 of 274) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-epr-1 (145 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041127 OK ( 0.79 sec) H2-big-2.inp -27.808422055528244 OK ( 0.77 sec) H2-big-3.inp -27.808586398678834 OK ( 0.70 sec) H2-big-4.inp -27.808505168773856 OK ( 0.77 sec) H2-big-5.inp -18.233645147453629 OK ( 0.38 sec) H2-big-6.inp -18.233645147453629 OK ( 0.34 sec) H2-big-7.inp -27.808422055041120 OK ( 1.38 sec) H2-big-8.inp -27.808422055041117 OK ( 1.23 sec) H2-big-9.inp -27.808395635731451 OK ( 0.68 sec) H2-big-10.inp -27.861568752709182 OK ( 2.95 sec) H2-big-11.inp -27.861591187525537 OK ( 5.93 sec) H2-big-12.inp -27.808422055041113 OK ( 0.82 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 1.50 sec) H2-big-nimages.inp -27.808422055041135 OK ( 0.91 sec) H2O-32-dftb-ls-2.inp -32.574187281046818 OK ( 0.34 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.21 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dm-ls-scf-1 (139 of 274) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-4 (146 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523585 OK ( 4.96 sec) CH3-BP-NONE_DM.inp -7.36784986947981 OK ( 3.92 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149080 OK ( 4.30 sec) CH4-BP-NONE_DM.inp -8.07630758920478 OK ( 2.79 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364825 OK ( 3.23 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825145 OK ( 2.51 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 2.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-admm-dm (140 of 274) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-3 (147 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.07 sec) c2h4.inp -311.78373390456755 OK ( 0.06 sec) ch2o.inp -475.58698781898659 OK ( 0.13 sec) ch4.inp -180.05471494670979 OK ( 0.09 sec) ch4-restart.inp -180.05471494670982 OK ( 0.04 sec) h2o.inp -348.56201315272006 OK ( 0.34 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.48 sec) h2op.inp -325.35457974557704 OK ( 0.12 sec) hcn.inp -346.49686119222838 OK ( 0.06 sec) hf.inp -499.98506659307856 OK ( 0.28 sec) nh4.inp -256.98965446201584 OK ( 0.13 sec) st.inp -2068.33296097919083 OK ( 0.87 sec) ch4-ot.inp -180.05385433112988 OK ( 0.35 sec) h2o_lsd-ot.inp -348.56201309940337 OK ( 6.14 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.46 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.42 sec) hf_z.inp -499.28113628477752 OK ( 0.36 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.43 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.07 sec) b2h6_pm6.inp -191.26932146375466 OK ( 0.35 sec) ch2o_pm6.inp -440.23051289700771 OK ( 0.28 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.27 sec) md.inp -233.396761017515246 OK ( 2.04 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.56 sec) hcl.inp -279.22122951626676 OK ( 4.61 sec) hcl_ot.inp -279.22471953338788 OK ( 15.53 sec) hcl_z.inp -279.21403016786417 OK ( 5.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest-2-1 (133 of 274) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hybrid-3 (148 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134671 OK ( 15.17 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041629 OK ( 6.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ps-implicit-2-3 (143 of 274) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-excl-R (149 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021756 OK ( 1.04 sec) extrap-2.inp -34.29743946996329 OK ( 1.09 sec) extrap-3.inp -34.29743946992825 OK ( 1.09 sec) extrap-4.inp -23.96820620700137 OK ( 1.21 sec) extrap-5.inp -34.29743946992827 OK ( 1.03 sec) extrap-6.inp -34.29743970376206 OK ( 1.14 sec) extrap-7.inp -24.76638357918685 OK ( 1.32 sec) extrap-8.inp -34.29743792263582 OK ( 0.99 sec) extrap-9.inp -34.29743942804506 OK ( 1.30 sec) extrap-10.inp -34.29743946992825 OK ( 1.10 sec) extrap-1-far.inp -34.03789069166128 OK ( 1.10 sec) extrap-2-far.inp -34.03789067208659 OK ( 0.98 sec) extrap-3-far.inp -34.03789067213825 OK ( 0.95 sec) extrap-4-far.inp -34.03789067210306 OK ( 0.94 sec) extrap-5-far.inp -34.03789067213825 OK ( 1.07 sec) extrap-6-far.inp -34.03789055570319 OK ( 1.01 sec) extrap-7-far.inp -34.03789064672532 OK ( 1.16 sec) extrap-8-far.inp -34.03789067213740 OK ( 0.94 sec) extrap-9-far.inp -34.03789088339509 OK ( 1.10 sec) extrap-10-far.inp -34.03789067213826 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-md-extrap (141 of 274) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-3 (150 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842983 OK ( 2.79 sec) H2O-meta.inp -17.16168353866057 OK ( 2.69 sec) H2O-meta_res0.inp -17.16173774136891 OK ( 1.24 sec) H2O-meta_res1.inp -17.16200759021129 OK ( 0.79 sec) H2O-meta_res2.inp -17.16019189141384 OK ( 1.67 sec) H2O-meta_res3.inp -17.16211383662709 OK ( 1.84 sec) H2O-tpss.inp -34.47564039700952 OK ( 1.17 sec) H2O-tpss_new.inp -34.47564039700951 OK ( 1.02 sec) farming.inp - OK ( 2.23 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 2.92 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 1.56 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-2-2 (144 of 274) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-excl-G (151 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.07 sec) c2h4.inp -311.78373390456755 OK ( 0.06 sec) ch2o.inp -475.58698781898772 OK ( 0.13 sec) ch4.inp -180.05471494670979 OK ( 0.07 sec) ch4-restart.inp -180.05471494670982 OK ( 0.04 sec) h2o.inp -348.56201315272017 OK ( 0.29 sec) h2o_lsd.inp -348.56201315083581 OK ( 0.47 sec) h2op.inp -325.35457974557704 OK ( 0.10 sec) hcn.inp -346.49686119222838 OK ( 0.07 sec) hf.inp -499.98506659307844 OK ( 0.35 sec) nh4.inp -256.98965446201606 OK ( 0.16 sec) st.inp -2068.33296097078664 OK ( 0.71 sec) ch4-ot.inp -180.05385433112988 OK ( 0.34 sec) h2o_lsd-ot.inp -348.56201309940354 OK ( 6.67 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509830 OK ( 0.52 sec) NO2-ROKS.inp -746.41195754911485 OK ( 0.46 sec) c2h4_rm1.inp -306.76506723638977 OK ( 0.07 sec) h2op_2.inp -329.25843417527420 OK ( 1.30 sec) h2po4.inp -2630.34613336607663 OK ( 3.82 sec) geom.inp -5484.98115383714230 OK ( 4.92 sec) b2h6_pm6.inp -191.26932146375415 OK ( 0.31 sec) ch2o_pm6.inp -440.23051289700618 OK ( 0.25 sec) hcn_pm6.inp -314.52868313880890 OK ( 0.27 sec) H2O-MNDOD.inp -351.41062850631863 OK ( 0.39 sec) hcl.inp -277.98253318495534 OK ( 0.10 sec) brcl.inp -421.70439235431587 OK ( 0.11 sec) sih_x.inp -96.26092844300443 OK ( 0.09 sec) sih_y.inp -96.26092844300445 OK ( 0.08 sec) tio.inp -349.24954119989440 OK ( 0.12 sec) tio_noheader.inp -349.24954119989440 OK ( 0.12 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.07 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.07 sec) h2o_gks.inp -312.50238362395930 OK ( 0.08 sec) h2o_gks_p.inp -312.50255232278738 OK ( 1.30 sec) h2o_gks_e.inp -312.28506268669804 OK ( 1.14 sec) ice-ewald-mol.inp -2502.02061965270104 OK ( 0.44 sec) ice-ewald-nomol.inp -2502.02061965270104 OK ( 0.37 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.37 sec) dimer_atprop.inp -697.08211512092385 OK ( 1.15 sec) h2o_vib.inp 1922.908914 OK ( 2.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest (138 of 274) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/ATOM/regtest-2 (152 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223383 OK ( 3.62 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401850 OK ( 1.64 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312668 OK ( 1.80 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702183 OK ( 4.54 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245501790 OK ( 1.51 sec) Li-hybrid-MCY3.inp -7.46323602712945 OK ( 5.86 sec) Ne-hybrid-MCY3.inp -128.86159937473948 OK ( 2.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hybrid-3 (148 of 274) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-lrigpw (153 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.95 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 9.24 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.82 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 7.13 sec) H2Om.inp -75.90112324269238 OK ( 3.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-epr-1 (145 of 274) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-lrigpw-2 (154 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.12 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.25 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.15 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.40 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.13 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.22 sec) al2o3.inp -0.281494799779E+03 OK ( 0.45 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.50 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.34 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.43 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.42 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.42 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.27 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.24 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.31 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.55 sec) NaCl.inp -0.754271873807E+02 OK ( 0.39 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.31 sec) water_2_TS.inp -0.0007023080 OK ( 1.54 sec) water_2_TS_CG.inp -0.0034700359 OK ( 3.71 sec) argon.inp -0.0001787063 OK ( 1.65 sec) 2d_pot.inp -0.3565450054 OK ( 0.04 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.40 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.40 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.05 sec) agpt.inp -0.292077327941E+01 OK ( 0.75 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.10 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.03 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-3 (147 of 274) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-admm-3 (155 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137044 OK ( 0.47 sec) C4H10-qmmm-gauss-1.inp -27.99615935897712 OK ( 0.35 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.49 sec) C4H10-qmmm-gauss-3.inp -16.28646466174792 OK ( 1.00 sec) C4H10-qmmm-gauss-4.inp -14.20640099562943 OK ( 0.91 sec) C4H10-qmmm-gauss-5.inp -14.20640099562941 OK ( 0.88 sec) C4H10-qmmm-gauss-6.inp -14.20640099562938 OK ( 0.94 sec) C4H10-qmmm-gauss-7.inp -14.93841856836994 OK ( 0.99 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.52 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.62 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.16 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.12 sec) sio2-qmmm-gauss-1.inp -487.25602648630144 OK ( 0.84 sec) sio2-qmmm-gauss-2.inp -487.31898448582217 OK ( 1.04 sec) sio2-qmmm-gauss-3.inp -488.02714102063828 OK ( 0.63 sec) constr.inp -28.2314151411 OK ( 1.98 sec) C4H10-qmmm-gauss-12.inp -14.20640099562937 OK ( 0.95 sec) constr_hb_mm.inp -30.72831524249525 OK ( 1.51 sec) constr_hb_qm.inp -30.55019251858205 OK ( 1.48 sec) water_3_dist.inp -0.171314409828E+02 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-3 (150 of 274) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-3 (156 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.26 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.62 sec) nh3-meta-ref.inp - OK ( 0.43 sec) nh3-meta-ref2.inp - OK ( 0.10 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.55 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.55 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.60 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.58 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.58 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.67 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.64 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.08 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.25 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.30 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.19 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.25 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.08 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.30 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.26 sec) loop.inp -0.110975214201E+01 OK ( 0.26 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.16 sec) cyhex.inp 0.334467445119E-01 OK ( 0.22 sec) cycbut.inp 0.146699955633E+00 OK ( 0.19 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.07 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.12 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.07 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.14 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.09 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.71 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.21 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.50 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.21 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.25 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.27 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.59 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.65 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.15 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.15 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.56 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.77 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.55 sec) nh3-meta-walks_2r.inp 0.146633526501E-01 OK ( 0.51 sec) H2O-meta-combine.inp 0.104902138757E-02 OK ( 0.18 sec) lewis.inp -25.423499443424973 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-4 (146 of 274) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gw-cubic (157 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.13 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.14 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.12 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328879 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.10 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-excl-R (149 of 274) done in 58.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731288880 OK ( 4.34 sec) H2_tz2p_lri_diag.inp -1.05776908393571 OK ( 1.22 sec) H2_tz2p_lri_ot.inp -1.10263848159770 OK ( 1.25 sec) O2_opt_lribas.inp 0.0001055025 OK ( 1.85 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 1.44 sec) O2_debug_ints.inp - OK ( 1.47 sec) H2O_lri_stress.inp -17.14960221355794 OK ( 1.45 sec) H2O_lri_inv_autoselect.inp -17.14529622380705 OK ( 0.67 sec) H2O_lri_shg.inp -10.25090613732516 OK ( 0.98 sec) H2O_lri_molopt.inp -17.16068983988782 OK ( 6.24 sec) H2O_lri_ppl.inp 0.00096169 OK ( 4.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-lrigpw (153 of 274) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-double-hybrid-1 (158 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mp2-4 (159 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346208203724 OK ( 4.88 sec) H2O_B2PLYP.inp -76.294872753305583 OK ( 3.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-double-hybrid-1 (158 of 274) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sym-3 (160 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.25 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.04 sec) He_3.inp -1.416270865184 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.06 sec) F_2.inp -24.171954774816 OK ( 0.08 sec) F_3.inp -24.171954774816 OK ( 0.09 sec) F_4.inp -23.517790822115 OK ( 0.08 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868752 OK ( 5.31 sec) Ru.inp -15.9518066199 OK ( 2.26 sec) Ru_basis.inp -15.951806619855 OK ( 0.05 sec) Ru_conf.inp -15.9897774741 OK ( 4.14 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.05 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.05 sec) atom_5.inp -0.462506882641 OK ( 0.06 sec) atom_c1.inp -0.460470116001 OK ( 0.04 sec) atom_c2.inp -0.348633649362 OK ( 0.04 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046113 OK ( 0.25 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.03 sec) slater_5.inp 109583.1142107928 OK ( 0.03 sec) slater_6.inp 3762956.0627537626 OK ( 0.12 sec) slater_7.inp -2.8616551305 OK ( 1.50 sec) slater_8.inp -0.1875976021 OK ( 0.04 sec) slater_9.inp -525.7615443522 OK ( 0.26 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766750971 OK ( 2.89 sec) C.inp -37.799871796427 OK ( 0.19 sec) C_ADMM.inp -37.758721798836 OK ( 0.24 sec) C_tpss.inp -37.801438870459 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/ATOM/regtest-2 (152 of 274) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-6-4 (161 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615065 OK ( 1.13 sec) HeH-cdft-state-1.inp 0.048406444528 OK ( 1.50 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 1.68 sec) HeH-mixed-cdft-1.inp 509.054275708197 OK ( 0.44 sec) HeH-mixed-cdft-2.inp 509.054275708197 OK ( 0.39 sec) HeH-mixed-cdft-3.inp 544.950180203693 OK ( 0.39 sec) HeH-mixed-cdft-11.inp 616.641603573707 OK ( 0.38 sec) HeH-mixed-cdft-4.inp -2.432588089626565 OK ( 0.55 sec) HeH-mixed-cdft-5.inp -2.432588089626567 OK ( 0.48 sec) HeH-mixed-cdft-6.inp -2.438344396867022 OK ( 1.45 sec) HeH-mixed-cdft-7.inp -2.438344396867008 OK ( 1.53 sec) HeH-mixed-cdft-12.inp -2.84548287253441 OK ( 0.35 sec) HeH-mixed-cdft-8.inp 509.054275708198 OK ( 0.68 sec) HeH-mixed-cdft-9.inp -2.432588089626564 OK ( 0.62 sec) HeH-mixed-cdft-10.inp -2.438344396867016 OK ( 2.14 sec) HeH-mixed-cdft-13.inp -2.84548287253441 OK ( 0.58 sec) HeH-mixed-cdft-14.inp -2.432588089626566 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-3 (156 of 274) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/LIBTEST (162 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198516 OK ( 2.56 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522772 OK ( 2.65 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105874 OK ( 2.86 sec) CH4-BP-CAUCHY.inp -8.07859057522772 OK ( 2.47 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105874 OK ( 2.61 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 2.83 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003343795 OK ( 3.14 sec) admm_dbcsr_thread_dist.inp -217.92582068613078 OK ( 6.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-admm-3 (155 of 274) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/LIBTEST/libvori (163 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.13 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.12 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.13 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 ( 0.15 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.14 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-excl-G (151 of 274) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/LIBTEST/libbqb (164 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600152043960 OK ( 5.57 sec) 2H2O_dpa_2.inp -34.38595268711738 OK ( 5.60 sec) 2H2O_dpa_3.inp -34.38555853147806 OK ( 5.83 sec) 2H2O_dpa_4.inp -34.32111674424135 OK ( 4.94 sec) 2H2O_dpa_5.inp -34.38555843467737 OK ( 8.45 sec) 2H2O_dpa_6.inp -34.32111670883926 OK ( 7.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-lrigpw-2 (154 of 274) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-5-vib (165 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463672 OK ( 5.33 sec) H2O_ADMM_MP2.inp -17.098151921320348 OK ( 8.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mp2-4 (159 of 274) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hfx-stress (166 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/LIBTEST/libvori test_01.inp - OK ( 6.95 sec) test_02.inp - OK ( 10.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/LIBTEST/libvori (163 of 274) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-admm-1 (167 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664177 OK ( 0.97 sec) c8_broy.inp -43.77621008751333 OK ( 1.17 sec) c8_broy_gop.inp -44.22132785401258 OK ( 2.02 sec) c8_broy_gapw.inp -41.31719460954768 OK ( 1.70 sec) c8_broy_gapw_gop.inp -41.82739236901083 OK ( 3.70 sec) Ne_nlcc_md.inp -70.15254024270345 OK ( 2.77 sec) c8_broy_elpa.inp -43.77621008751732 OK ( 1.20 sec) Ne_GAPW_nlcc_md.inp -70.17028025545592 OK ( 2.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-6-4 (161 of 274) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sym-4 (168 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679312E+00 OK ( 8.50 sec) ch3.inp 2.83902802056E+01 OK ( 4.39 sec) ch4-admm.inp -7.10695137906E+00 OK ( 6.11 sec) h2o.inp 1.26297506381E+01 OK ( 3.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hfx-stress (166 of 274) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/LIBTEST/libbqb test_01.inp - OK ( 26.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/LIBTEST/libbqb (164 of 274) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sym-2 (169 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gapw-3 (170 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.13 sec) wat_freq_norot.inp 1736.710173 OK ( 0.14 sec) wat_freq_freeze.inp -37.593284 OK ( 0.12 sec) wat_mode_sel.inp - OK ( 0.12 sec) wat_mode_sel_range.inp - OK ( 0.13 sec) wat_md_vib_init.inp 165.643771 OK ( 0.07 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.44 sec) N3dye_geoopt.inp 0.5616272352 OK ( 13.10 sec) N3dye_vib_bfgs.inp 1503.828485 OK ( 1.99 sec) N3dye_vib_bfgs2.inp 1721.151828 OK ( 0.79 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 0.72 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.67 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.24 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.65 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-5-vib (165 of 274) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sym-5 (171 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 4.06 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 3.48 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 4.31 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 4.46 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 6.75 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005364795 OK ( 4.76 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644233536 OK ( 4.08 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 12.47 sec) G0W0_OH_PBE.inp 11.80 OK ( 6.25 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.36 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 6.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gw-cubic (157 of 274) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ri-laplace-mp2 (172 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gapw-3 CO.inp -113.27555193628886 OK ( 2.03 sec) CO_xastpxhh.inp -103.60211898341140 OK ( 5.23 sec) CO_xastpval.inp -113.27555193676126 OK ( 0.45 sec) CO_xastpxhh_loclist.inp -89.94440214379900 OK ( 1.07 sec) CO_xes_core1homo0.inp -112.77416154443732 OK ( 2.50 sec) CO_xes_core0.5.inp -103.51266887220302 OK ( 4.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gapw-3 (170 of 274) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-pexsi (173 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.03 sec) c_27_Cementite.inp - OK ( 0.05 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.06 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.04 sec) c_27_CuSbS2.inp - OK ( 0.04 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.05 sec) c_27_FeB.inp - OK ( 0.06 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.04 sec) c_27_GeS.inp - OK ( 0.03 sec) c_27_gPu.inp - OK ( 0.04 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.04 sec) c_27_MgB2C2.inp - OK ( 0.13 sec) c_27_MgB4.inp - OK ( 0.08 sec) c_27_MnP.inp - OK ( 0.05 sec) c_27_MoPt2.inp - OK ( 0.03 sec) c_27_PbCl2.inp - OK ( 0.04 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.06 sec) c_27_Sb2S3.inp - OK ( 0.06 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.04 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.09 sec) c_27_TiS2.inp - OK ( 0.04 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.02 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.02 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.06 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.03 sec) c_28_Ga4Ni.inp - OK ( 0.05 sec) c_28_NH3.inp - OK ( 0.05 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 ( 0.03 sec) c_29_bixbyite.inp - OK ( 0.13 sec) c_29_SC16.inp - OK ( 0.03 sec) c_29_skutterudite.inp - OK ( 0.04 sec) c_2_aPu.inp - OK ( 0.04 sec) c_2_Cf.inp - OK ( 0.02 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.10 sec) c_31_AsCu3S4.inp - OK ( 0.03 sec) c_31_C3Pu2.inp - OK ( 0.05 sec) c_31_cl16.inp - OK ( 0.03 sec) c_31_Cu5Zn8.inp - OK ( 0.08 sec) c_31_Fe4C.inp - OK ( 0.03 sec) c_31_MgAgAs.inp - OK ( 0.08 sec) c_31_MgSnCu4.inp - OK ( 0.08 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.03 sec) c_31_zincblende.inp - OK ( 0.04 sec) c_32_Ag2O.inp - OK ( 0.06 sec) c_32_aPo.inp - OK ( 0.03 sec) c_32_aReO3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sym-3 (160 of 274) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sym-1 (174 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287982 OK ( 3.87 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287982 OK ( 3.93 sec) CH3-BP-NONE.inp -7.36784986947982 OK ( 3.58 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172732 OK ( 3.98 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702652 OK ( 3.56 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348244 OK ( 5.17 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 4.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-admm-1 (167 of 274) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-rpa-cubic-scaling (175 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/LIBTEST test_01.inp - OK ( 5.53 sec) test_02.inp - OK ( 0.83 sec) test_pw.inp - OK ( 0.15 sec) test_pw_02.inp - OK ( 0.04 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 15.68 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 1.36 sec) test_cp_fm_gemm_02.inp - OK ( 1.06 sec) eig.inp - OK ( 0.03 sec) dbcsr_mm_blas.inp - OK ( 0.04 sec) dbcsr_multistack.inp - OK ( 0.15 sec) dbcsr_types.inp - OK ( 0.11 sec) dbcsr_blocks_01.inp 20978908949.261909 OK ( 0.19 sec) dbcsr_blocks_02.inp 21229174127.238155 OK ( 0.15 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.14 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.16 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.15 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.09 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.11 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.12 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.10 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.10 sec) dbcsr_io_1.inp - OK ( 0.06 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.37 sec) test_eri_mme_accuracy.inp - OK ( 0.75 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.03 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.52 sec) test_eri_mme_performance.inp - OK ( 1.87 sec) test_minimax.inp - OK ( 0.50 sec) test_shg_integrals_01.inp - OK ( 1.67 sec) test_shg_integrals_02.inp - OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/LIBTEST (162 of 274) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-4-3 (176 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483263 OK ( 4.03 sec) RI_laplace_MP2_CH3.inp -7.261764758835885 OK ( 4.62 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732494375 OK ( 4.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ri-laplace-mp2 (172 of 274) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-1-2 (177 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.16 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.10 sec) c_32_bcc.inp - OK ( 0.07 sec) c_32_bcristobalite.inp - OK ( 0.20 sec) c_32_Ca33Ge.inp - OK ( 0.16 sec) c_32_Ca7Ge.inp - OK ( 0.20 sec) c_32_causterite.inp - OK ( 0.07 sec) c_32_cferrite.inp - OK ( 0.57 sec) c_32_Cr23C6.inp - OK ( 0.40 sec) c_32_Cr3Si.inp - OK ( 0.06 sec) c_32_CsCl.inp - OK ( 0.04 sec) c_32_Cu2Mg.inp - OK ( 0.18 sec) c_32_Cu3Au.inp - OK ( 0.04 sec) c_32_diamond.inp - OK ( 0.11 sec) c_32_F3W3C.inp - OK ( 0.21 sec) c_32_fcc.inp - OK ( 0.14 sec) c_32_ferrite.inp - OK ( 0.08 sec) c_32_fluorite.inp - OK ( 0.20 sec) c_32_Ga4Ni3.inp - OK ( 0.17 sec) c_32_hausterite.inp - OK ( 0.12 sec) c_32_Heusler.inp - OK ( 0.23 sec) c_32_hferrite16.inp - OK ( 0.08 sec) c_32_hferrite54.inp - OK ( 0.10 sec) c_32_La2O3.inp - OK ( 0.06 sec) c_32_NaCl.inp - OK ( 0.14 sec) c_32_NbO.inp - OK ( 0.05 sec) c_32_NiTi2.inp - OK ( 0.17 sec) c_32_Pt3O4.inp - OK ( 0.07 sec) c_32_Sb2Tl7.inp - OK ( 0.09 sec) c_32_Si34.inp - OK ( 0.19 sec) c_32_Si46.inp - OK ( 0.11 sec) c_32_spinel.inp - OK ( 0.26 sec) c_32_UB12.inp - OK ( 0.14 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.03 sec) c_5_AgAuTe4.inp - OK ( 0.04 sec) c_5_AlCl3.inp - OK ( 0.03 sec) c_5_AsCu3S4.inp - OK ( 0.04 sec) c_5_aSe.inp - OK ( 0.09 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.07 sec) c_5_Au5Mn2.inp - OK ( 0.03 sec) c_5_AuTe2.inp - OK ( 0.04 sec) c_5_B2Pd5.inp - OK ( 0.04 sec) c_5_bSe.inp - OK ( 0.05 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.03 sec) c_5_CuO.inp - OK ( 0.03 sec) c_5_FeCaSi2O6.inp - OK ( 0.07 sec) c_5_GeS2.inp - OK ( 0.04 sec) c_5_HgBr2.inp - OK ( 0.02 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 ( 0.23 sec) c_5_PdSn2.inp - OK ( 0.04 sec) c_5_Pu.inp - OK ( 0.04 sec) c_5_ZrO2.inp - OK ( 0.04 sec) c_7_AgZn.inp - OK ( 0.03 sec) c_7_BiI3.inp - OK ( 0.02 sec) c_7_cubane.inp - OK ( 0.05 sec) c_7_FeTiO3.inp - OK ( 0.03 sec) c_7_PdAl.inp - OK ( 0.07 sec) c_8_AlF3.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sym-4 (168 of 274) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-1-3 (178 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.03 sec) c_17_rutile.inp - OK ( 0.06 sec) c_17_sCrFe.inp - OK ( 0.12 sec) c_17_SeTl.inp - OK ( 0.05 sec) c_17_Si2U3.inp - OK ( 0.04 sec) c_17_SiU3.inp - OK ( 0.06 sec) c_17_TCC.inp - OK ( 0.05 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.05 sec) c_17_zircon.inp - OK ( 0.05 sec) c_1_AsKSe2.inp - OK ( 0.03 sec) c_1_FeS2.inp - OK ( 0.04 sec) c_21_bainite.inp - OK ( 0.03 sec) c_21_bquartz.inp - OK ( 0.04 sec) c_21_CrSi2.inp - OK ( 0.03 sec) c_21_Mg2Ni.inp - OK ( 0.03 sec) c_22_Al5C3N.inp - OK ( 0.05 sec) c_22_bgraphite.inp - OK ( 0.03 sec) c_22_BN.inp - OK ( 0.03 sec) c_22_moissanite4.inp - OK ( 0.04 sec) c_22_moissanite6.inp - OK ( 0.04 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.05 sec) c_23_Fe2P.inp - OK ( 0.03 sec) c_23_KAgCN2.inp - OK ( 0.05 sec) c_24_aLa.inp - OK ( 0.05 sec) c_24_AlB4Mg.inp - OK ( 0.05 sec) c_24_AlCCr2.inp - OK ( 0.05 sec) c_24_AlN3Ti4.inp - OK ( 0.05 sec) c_24_AsTi.inp - OK ( 0.06 sec) c_24_BNk.inp - OK ( 0.04 sec) c_24_CaCu5.inp - OK ( 0.03 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.05 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.05 sec) c_24_Cu2Te.inp - OK ( 0.02 sec) c_24_CuS.inp - OK ( 0.05 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.04 sec) c_24_lavesC14.inp - OK ( 0.04 sec) c_24_lavesC36.inp - OK ( 0.09 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.06 sec) c_24_londsalite.inp - OK ( 0.04 sec) c_24_MoS2.inp - OK ( 0.04 sec) c_24_Na3As.inp - OK ( 0.06 sec) c_24_Ni3Sn.inp - OK ( 0.05 sec) c_24_NiAs.inp - OK ( 0.04 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.04 sec) c_24_W2B5.inp - OK ( 0.07 sec) c_25_AgAuSe.inp - OK ( 0.04 sec) c_25_AlPS4.inp - OK ( 0.04 sec) c_25_BaS3.inp - OK ( 0.03 sec) c_27_aIrV.inp - OK ( 0.03 sec) c_27_aNp.inp - OK ( 0.03 sec) c_27_aS.inp - OK ( 0.05 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.14 sec) c_27_CaCl2.inp - OK ( 0.03 sec) c_27_CaTiO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sym-2 (169 of 274) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-rtp-2 (179 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615065 OK ( 1.08 sec) HeH-cdft-newton-fd1.inp -2.432124886056880 OK ( 4.16 sec) HeH-cdft-md-newton-1-1.inp -2.438122049284254 OK ( 2.37 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477792 OK ( 2.78 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661477922 OK ( 2.91 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301817 OK ( 3.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-4-3 (176 of 274) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-6-3 (180 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.05 sec) c_8_Fe2P.inp - OK ( 0.05 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.05 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.03 sec) c_s24_CrCl3.inp - OK ( 0.05 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.01 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.02 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.01 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.03 sec) G_C8.inp - OK ( 0.02 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.01 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.01 sec) G_D3h.inp - OK ( 0.02 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.02 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.01 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.04 sec) G_Kh.inp - OK ( 0.02 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.01 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.01 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sym-5 (171 of 274) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-15 (181 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733577340762 OK ( 7.10 sec) test_pexsi.inp -103.006481136747894 OK ( 3.85 sec) test_entropic_pexsi.inp -31.161826985032576 OK ( 10.84 sec) rho_mixing_pexsi.inp -43.839713739186031 OK ( 18.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-pexsi (173 of 274) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hybrid-2 (182 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137077977 OK ( 2.41 sec) si8_lsd_broy_wc_list.inp 992.1693045363 OK ( 2.24 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823440 OK ( 2.20 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 2.04 sec) c8_kerker.inp -44.11857062837824 OK ( 0.61 sec) c8_pmix.inp -43.56688833744317 OK ( 0.56 sec) c8_pmix_gapw.inp -41.11266625407766 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-6-3 (180 of 274) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dm-ls-scf-2 (183 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 0.63 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 0.58 sec) water_3_dist.inp -0.146090953012E-03 OK ( 0.55 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.16 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 0.61 sec) ethene.inp 0.300193181240E-02 OK ( 0.35 sec) butane.inp 0.465913117368E-01 OK ( 0.89 sec) deca_ala.inp -0.103615090453E+01 OK ( 1.66 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.33 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.46 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.42 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.26 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.27 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.21 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.21 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.13 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.25 sec) h2po4.inp -0.793833783008E+01 OK ( 0.38 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.38 sec) multi_frag.inp -0.417322869047E+01 OK ( 2.80 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 1.94 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.13 sec) water_intern.inp 0.326709021725E-02 OK ( 0.06 sec) argon_msst.inp 0.400621469678E+03 OK ( 0.13 sec) argon_msst_damped.inp 0.393987889376E+03 OK ( 0.10 sec) h2.inp 0.0031286159 OK ( 0.02 sec) h2_parse.inp 0.0031286159 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-1-2 (177 of 274) done in 36.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.06 sec) c_10_Al3Ni2.inp - OK ( 0.03 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 0.45 sec) c_10_Bi2Te3.inp - OK ( 0.03 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.04 sec) c_10_caswellsiverite.inp - OK ( 0.04 sec) c_10_Fe7W6.inp - OK ( 0.04 sec) c_10_H3Ho.inp - OK ( 0.06 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.05 sec) c_10_Mo2B5.inp - OK ( 0.04 sec) c_10_omega.inp - OK ( 0.02 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.03 sec) c_12_BPO4.inp - OK ( 0.04 sec) c_13_MoNi4.inp - OK ( 0.04 sec) c_13_PdS.inp - OK ( 0.05 sec) c_13_Te4Ti5.inp - OK ( 0.03 sec) c_14_cristaobalite.inp - OK ( 0.05 sec) c_14_keatite.inp - OK ( 0.06 sec) c_14_ST12.inp - OK ( 0.04 sec) c_15_BaS3.inp - OK ( 0.03 sec) c_15_chalcopyrite.inp - OK ( 0.03 sec) c_15_PZT.inp - OK ( 0.03 sec) c_15_stannite.inp - OK ( 0.03 sec) c_17_Al2Cu.inp - OK ( 0.04 sec) c_17_Al3Ti.inp - OK ( 0.04 sec) c_17_Al3Zr.inp - OK ( 0.04 sec) c_17_Al4Ba.inp - OK ( 0.03 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.05 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.24 sec) c_17_bBeO.inp - OK ( 0.05 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.05 sec) c_17_bU.inp - OK ( 0.06 sec) c_17_Cu2Sb.inp - OK ( 0.04 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.05 sec) c_17_gCuTi.inp - OK ( 0.03 sec) c_17_HoCoGa5.inp - OK ( 0.04 sec) c_17_In2S3.inp - OK ( 0.09 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.06 sec) c_17_Mn12Th.inp - OK ( 0.08 sec) c_17_Mn3O4.inp - OK ( 0.06 sec) c_17_MoB.inp - OK ( 0.06 sec) c_17_MoSi2.inp - OK ( 0.04 sec) c_17_N2.inp - OK ( 0.04 sec) c_17_NbNi8.inp - OK ( 0.06 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sym-1 (174 of 274) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-4-2 (184 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/DFTB/regtest-nonscc (185 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 0.90 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.46 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 0.94 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.81 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.86 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 0.99 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.54 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.90 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.43 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.33 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.06 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 1.84 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 1.92 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 0.83 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468663 OK ( 2.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-rtp-2 (179 of 274) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-2 (186 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.40 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.60 sec) H+.inp 0.016349647995117 OK ( 0.23 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.18 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.08 sec) multipole_charge.inp -15.287642442896628 OK ( 0.04 sec) multipole_charge_check.inp -15.287641646632421 OK ( 0.04 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.02 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 0.113890035603410 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.81 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 0.93 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.32 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717490 OK ( 1.88 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.72 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.69 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 3.35 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104959 OK ( 2.43 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.23 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.09 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-1-3 (178 of 274) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest-4 (187 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581142 OK ( 1.72 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728318 OK ( 2.61 sec) CH3-hybrid-handh-lsd.inp -39.50416074421388 OK ( 2.35 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535580 OK ( 2.42 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303233 OK ( 2.59 sec) NE-hybrid-HSE03-lda.inp -128.91384797314004 OK ( 2.14 sec) NE-hybrid-HSE06-lda.inp -128.80112152310468 OK ( 2.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hybrid-2 (182 of 274) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nmr-5 (188 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.19 sec) HeH-cdft-newton-fd1backward.inp -2.80099212228547 OK ( 1.22 sec) HeH-cdft-newton-fd2.inp -2.71319955868569 OK ( 1.52 sec) HeH-cdft-newton-fd1central.inp -2.76357510377399 OK ( 1.40 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852668288701 OK ( 3.90 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516503 OK ( 0.86 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811925092 OK ( 4.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-4-2 (184 of 274) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-shell-pol (189 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977762 OK ( 0.38 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 1.38 sec) ace_ala_nme_pm6_02.inp -67.527159993653186 OK ( 1.36 sec) ace_ala_nme_pm6_03.inp -67.527159993653186 OK ( 1.20 sec) ace_ala_nme_pm6_04.inp -67.527160019356870 OK ( 0.85 sec) ace_ala_nme_pm6_05.inp -67.527160019356870 OK ( 0.90 sec) ace_ala_nme_pm6_06.inp -67.527160019356870 OK ( 0.94 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 1.18 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 1.37 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 1.25 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 1.01 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 1.03 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 0.90 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.24 sec) H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 0.38 sec) H2O-32-dftb-ls-6.inp -65.156509160977762 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dm-ls-scf-2 (183 of 274) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-stress (190 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.33 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.36 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.29 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.31 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.37 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.31 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.38 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.28 sec) fixed_points.inp 17.200199874623529 OK ( 0.01 sec) mtd_test0.inp -0.752844452881E-02 OK ( 5.95 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 5.61 sec) mtd_test0_cuthill.inp -0.876148635130E-02 OK ( 5.89 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 6.18 sec) mtd_test0_cuthillslow.inp -0.980794744888E-02 OK ( 6.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-15 (181 of 274) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hirshfeld (191 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.08 sec) ch2o-2.inp -5.82159061359820 OK ( 0.14 sec) ch2o-3.inp -5.81373413468792 OK ( 0.15 sec) ch2o-r.inp -5.81373413468792 OK ( 0.17 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.06 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.10 sec) h2o-32_1.inp -131.08636939008778 OK ( 0.54 sec) h2o-32_2.inp -131.07999691054360 OK ( 0.58 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.40 sec) h2o-32_4.inp -131.07520911521178 OK ( 2.75 sec) MoS.inp -2.99616182900092 OK ( 0.21 sec) n2.inp -4.86560729572791 OK ( 0.92 sec) s2.inp -4.83731808711857 OK ( 0.24 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.08 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.24 sec) h2o-32_atprop.inp -131.08636939008778 OK ( 0.47 sec) co2_1.inp -8.55586246566686 OK ( 0.07 sec) co2_2.inp -8.55586246566685 OK ( 0.05 sec) co2_3.inp -8.55586246566685 OK ( 0.05 sec) si_kp1.inp -10.06358203475392 OK ( 1.05 sec) si_kp2.inp - OK ( 6.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/DFTB/regtest-nonscc (185 of 274) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-image (192 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429567585 OK ( 5.32 sec) input_shell.inp -178.836492433100261 OK ( 5.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-shell-pol (189 of 274) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/NEB/regtest-4 (193 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.20 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.30 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.23 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.09 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.08 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.10 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.10 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.09 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.20 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.08 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.24 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.09 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.10 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.21 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.44 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.42 sec) sod.inp 0.119421504330E+02 OK ( 0.18 sec) sod2.inp 0.119421504330E+02 OK ( 0.20 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.75 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.84 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.31 sec) H2O-ST_debug.inp 0.000001978030 OK ( 2.08 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.28 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.34 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 2.11 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 2.21 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-2 (186 of 274) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-meta (194 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest-4 4ring1.inp -596.99320480949882 OK ( 2.67 sec) 4ring2.inp -596.99253716836313 OK ( 2.31 sec) 5ring1.inp -747.21035426295759 OK ( 2.19 sec) 5ring2.inp -747.21035426295839 OK ( 2.45 sec) 5ring3.inp -747.20965558445243 OK ( 2.37 sec) 6ring1.inp -896.90110401255436 OK ( 2.15 sec) 6ring2.inp -896.90118006226942 OK ( 2.22 sec) 6ring3.inp -896.90058084917302 OK ( 2.46 sec) 6ring4.inp -896.90057395787517 OK ( 2.57 sec) 6ring5.inp -896.90289350254488 OK ( 2.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest-4 (187 of 274) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mp2-2 (195 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.25 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.40 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.96 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 6.58 sec) o2-gapw-uks-3.inp 0.106841E+04 OK ( 6.82 sec) o2-gapw-uks-4.inp 0.766188E+03 OK ( 4.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nmr-5 (188 of 274) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ot-refine-2 (196 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976297 OK ( 2.57 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976297 OK ( 2.90 sec) Cu-H2-qmmm-image-2.inp -1.15440438005054 OK ( 2.74 sec) Cu-H2-qmmm-image-3.inp -1.11673069976316 OK ( 4.46 sec) Cu-H2-qmmm-image-4.inp -1.11520145054562 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-image (192 of 274) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-2-1 (197 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260889 OK ( 1.88 sec) 2gly_IT-NEB-CV.inp -1.78745287545334 OK ( 3.39 sec) 2gly_IT-NEB-CV-res.inp -1.79824935523653 OK ( 1.62 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294891608 OK ( 4.86 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84468090263908 OK ( 4.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/NEB/regtest-4 (193 of 274) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dft-vdw-corr-1 (198 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 0.30 sec) htest_2.inp -17.14603641519601 OK ( 0.34 sec) htest_3.inp -17.14603641519601 OK ( 0.33 sec) htest_4.inp -17.14603641519601 OK ( 0.34 sec) htest_5.inp -17.14603641519600 OK ( 0.33 sec) htest_6.inp -17.14603641519600 OK ( 0.41 sec) htest_7.inp -17.13771713041178 OK ( 0.36 sec) htest_8.inp -17.13771713041178 OK ( 0.37 sec) htest_9.inp -17.13771713041178 OK ( 0.46 sec) hlsd_1.inp -16.81101156813314 OK ( 0.58 sec) hlsd_2.inp -16.81101156813313 OK ( 0.70 sec) hlsd_3.inp -16.81101156813313 OK ( 0.54 sec) hlsd_4.inp -16.81101156813314 OK ( 0.57 sec) hlsd_5.inp -16.81101156813314 OK ( 0.70 sec) hlsd_6.inp -16.80070757658131 OK ( 0.67 sec) hlsd_7.inp -16.80070757658132 OK ( 0.63 sec) hlsd_8.inp -16.80070757658133 OK ( 0.75 sec) hlsd_9.inp -16.80070757658132 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hirshfeld (191 of 274) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/DFTB/regtest (199 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316860E-02 OK ( 1.28 sec) LiH-stress-lda-uks.inp -5.41331233590E-02 OK ( 2.22 sec) LiH-stress-pbe-rks.inp 3.10592428841E-01 OK ( 2.09 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 3.70 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 1.62 sec) SiC-stress-tpss.inp 1.33145056113E+00 OK ( 9.01 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 3.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-stress (190 of 274) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/xTB/regtest (200 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 10.30 sec) acid_water_meta.inp -79.84585655596860 OK ( 2.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-meta (194 of 274) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-9 (201 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482376 OK ( 7.87 sec) H2O-02.inp -17.157097357547663 OK ( 6.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mp2-2 (195 of 274) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-gapw (202 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 2.65 sec) H2-vib_tc.inp -5.75138548 OK ( 2.52 sec) H2O-2.inp -17.14619644944913 OK ( 0.62 sec) H2O-3.inp -17.14553123442894 OK ( 0.77 sec) H2O-4.inp -17.14677584577026 OK ( 0.75 sec) ZrO.inp -62.20561057734397 OK ( 0.40 sec) Ar-12.inp -21.04251999575907 OK ( 0.55 sec) Ar-13.inp -21.12624107439710 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-2-1 (197 of 274) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-4-1 (203 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052111381 OK ( 1.63 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.16 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.07 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.08 sec) dftd2_t4.inp -0.02785607360072 OK ( 0.99 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.23 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.16 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.31 sec) dftd3src1.inp -0.02610167828267 OK ( 2.69 sec) dftd3src2.inp -0.01190472610032 OK ( 5.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dft-vdw-corr-1 (198 of 274) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-4 (204 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669216 OK ( 0.25 sec) h2o_ot_chol_diis_1.inp -17.13847256795213 OK ( 0.28 sec) h2o_ot_lwdn_1.inp -17.09607220197871 OK ( 0.25 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.30 sec) o2_ot_chol_1.inp -31.70785812512629 OK ( 0.32 sec) o2_ot_chol_diis_1.inp -31.82229826058805 OK ( 0.42 sec) o2_ot_lwdn_1.inp -31.70373819277468 OK ( 0.34 sec) o2_ot_lwdn_diis_1.inp -31.81621403029272 OK ( 0.42 sec) h2o_ot_precond_2.inp -15.99989407904090 OK ( 0.11 sec) h2o_ot_precond_3.inp -15.99989407904090 OK ( 0.17 sec) h2o_ot_precond_5.inp -15.99918948167220 OK ( 0.16 sec) h2o_ot_precond_6.inp -15.99918948167220 OK ( 0.13 sec) h2o_ot_precond_7.inp -15.97103079420188 OK ( 0.12 sec) h2o_ot_precond_8.inp -15.97103079420188 OK ( 0.17 sec) h2o_ot_precond_10.inp -16.03148125390910 OK ( 0.16 sec) h2o_ot_precond_11.inp -16.03148125390910 OK ( 0.16 sec) no_ot_precond_2.inp -24.42342773822932 OK ( 0.21 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.21 sec) no_ot_precond_5.inp -24.52785846600641 OK ( 0.26 sec) no_ot_precond_6.inp -24.52785846600641 OK ( 0.31 sec) no_ot_precond_7.inp -24.50843741735971 OK ( 0.29 sec) no_ot_precond_8.inp -24.50843741735971 OK ( 0.25 sec) no_ot_precond_10.inp -24.51330398781535 OK ( 0.22 sec) no_ot_precond_11.inp -24.51330398781535 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ot-refine-2 (196 of 274) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/TMC/regtest (205 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.09 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.12 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.10 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.13 sec) epc_1.inp -4.07357205844602 OK ( 0.13 sec) epc_2.inp -4.07355023693330 OK ( 0.10 sec) epc_3.inp -4.10500910796088 OK ( 0.16 sec) epc_4.inp -4.07358020377115 OK ( 0.18 sec) fdeb_1.inp - OK ( 1.39 sec) fdeb_2.inp - OK ( 1.51 sec) fdeb_3.inp - OK ( 1.10 sec) fdeb_4.inp - OK ( 1.73 sec) fdeb_5.inp - OK ( 1.26 sec) fdeb_6.inp - OK ( 1.72 sec) fdeb_7.inp - OK ( 2.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/DFTB/regtest (199 of 274) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-1-1 (206 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10530459905862 OK ( 4.77 sec) C2H4_GRRM.inp -13.92453880694734 OK ( 0.23 sec) h2o_GRRM.inp 1465.664690 OK ( 2.06 sec) C2H4_frozen_GRRM.inp -13.92453880694734 OK ( 0.27 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 1.55 sec) C2H4_SCINE.inp -13.13721155240707 OK ( 0.31 sec) h2o_SCINE.inp 1465.664690 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gpw-9 (201 of 274) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-chi-1 (207 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.25 sec) HeH-cdft-secant.inp -2.43380161366964 OK ( 1.74 sec) HeH-cdft-broyden-bt1.inp -2.43247404298175 OK ( 2.92 sec) HeH-cdft-broyden-bt2.inp -2.43226496743084 OK ( 2.70 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270790311485 OK ( 2.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-4-1 (203 of 274) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.24 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.23 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.19 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.17 sec) epc_1.inp -5.77019903377017 OK ( 0.29 sec) epc_2.inp -5.77017237051011 OK ( 0.23 sec) epc_3.inp -5.77019903377017 OK ( 0.26 sec) epc_4.inp -5.77021119370205 OK ( 0.30 sec) fdeb_1.inp - OK ( 1.58 sec) fdeb_2.inp - OK ( 1.44 sec) fdeb_3.inp - OK ( 1.49 sec) fdeb_4.inp - OK ( 1.78 sec) fdeb_5.inp - OK ( 1.41 sec) fdeb_6.inp - OK ( 1.79 sec) fdeb_7.inp - OK ( 2.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/xTB/regtest (200 of 274) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-14 (208 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-10 (209 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728133 OK ( 1.34 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 1.55 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475010 OK ( 5.75 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 4.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-gapw (202 of 274) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ot-refine (210 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 1.69 sec) crys_per_qmmm_anal.inp -0.03306937253977 OK ( 1.81 sec) crys_per_qmmm_spln.inp -0.03306936689296 OK ( 1.68 sec) crys_per_qmmm_none.inp -0.08375440741161 OK ( 1.03 sec) acn-qmmm-re.inp -14.78512402427854 OK ( 0.55 sec) acn-conn-1.inp -291.88277947848354 OK ( 1.71 sec) wat_nacl.inp -16.691503876246991 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-4 (204 of 274) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-1 (211 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.02 sec) TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.11 sec) TMC_prot_reorder.inp 4.7761910846989624 OK ( 1.08 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.18 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.12 sec) TMC_NPT.inp 4.4183527090890511 OK ( 0.22 sec) TMC_NPT_2pot.inp 4.7682876287348099 OK ( 0.95 sec) TMC_NPT_2pot_2.inp 4.7658426157334590 OK ( 1.03 sec) TMC_NPT_2pot_PT.inp 4.7855708318741721 OK ( 0.56 sec) TMC_sub_box.inp - OK ( 0.83 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.08 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/TMC/regtest (205 of 274) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/SE/regtest_2 (212 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 0.48 sec) h2o_ot_refine_2.inp -17.09533893327907 OK ( 0.53 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 0.56 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 0.55 sec) o2_ot_refine_1.inp -31.50322326962600 OK ( 0.87 sec) o2_ot_refine_2.inp -31.29867256671335 OK ( 0.94 sec) o2_ot_refine_diis_1.inp -31.68975974949757 OK ( 1.07 sec) o2_ot_refine_diis_2.inp -31.26277230138909 OK ( 0.89 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 0.73 sec) o2_ot_refine_roks.inp -31.23722653728790 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ot-refine (210 of 274) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mp2-1 (213 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846594635 OK ( 3.82 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104828298433 OK ( 3.84 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932268147 OK ( 2.17 sec) Cubic_RPA_CH3.inp -7.414901056475575 OK ( 4.83 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386950154 OK ( 3.07 sec) RPA_kpoints_H2O.inp -17.384612021186591 OK ( 30.20 sec) RPA_kpoints_H2O_batched.inp -17.384612021219429 OK ( 77.03 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519588 OK ( 8.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-rpa-cubic-scaling (175 of 274) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gapw-2 (214 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.19 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.18 sec) O2-uks-chi-gpw-1.inp 0.102375E+03 OK ( 6.06 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 5.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-chi-1 (207 of 274) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-2-erf (215 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.24 sec) pot_input.inp 0.427871243040E-01 OK ( 0.05 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.07 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.07 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.06 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.08 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.07 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.06 sec) gmax.inp -0.108299222629E+01 OK ( 0.08 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.10 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.94 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.78 sec) argon.inp -0.211229963864E+00 OK ( 0.78 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.63 sec) water_1.inp 0.374760458659E-02 OK ( 0.89 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.12 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.18 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.15 sec) water_2.inp 0.268336530288E-02 OK ( 0.89 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-1-1 (206 of 274) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-md-lgvregion (216 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/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 ( 0.12 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.14 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.13 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.19 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.16 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.48 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.56 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.52 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.52 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.05 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.21 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 0.99 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.13 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.89 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.66 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-10 (209 of 274) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-2-swave (217 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.59 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.69 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.81 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.04 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.87 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 1.17 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.04 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.04 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 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 ( 0.03 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.04 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.02 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-14 (208 of 274) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-8 (218 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668718 OK ( 1.36 sec) water-cdft-1.inp 7.980507208154 OK ( 0.26 sec) water-cdft-2.inp 7.980507208154 OK ( 0.30 sec) water-cdft-3.inp 7.980507208154 OK ( 0.28 sec) water-cdft-4.inp 7.980507208154 OK ( 0.27 sec) water-cdft-5.inp 7.980507208154 OK ( 0.31 sec) water-cdft-6.inp 7.980507208154 OK ( 0.30 sec) water-cdft-9.inp 9.993315307080 OK ( 3.34 sec) water-cdft-7.inp 7.895327942825 OK ( 0.26 sec) water-cdft-8.inp 7.980463707323 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-1 (211 of 274) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-2 (219 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 0.73 sec) NO2-ROKS.inp -203.77833570926887 OK ( 1.93 sec) C-levelshift.inp -37.44694658478296 OK ( 0.92 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 2.57 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-gapw-2 (214 of 274) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-almo-eda (220 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.85 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.83 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.91 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.73 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.54 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.83 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.57 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.80 sec) Si_tersoff_qmmm.inp -3418.06809308968059 OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/SE/regtest_2 (212 of 274) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-gauss (221 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012453 OK ( 4.34 sec) Li.inp -7.442887463667669 OK ( 5.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mp2-1 (213 of 274) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest-3-3 (222 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029994 OK ( 0.96 sec) langevin_regions-2.inp -34.29678091854695 OK ( 0.92 sec) langevin_regions-3.inp -34.28350497029995 OK ( 1.05 sec) langevin_regions-4.inp -34.28727330165907 OK ( 1.01 sec) langevin_regions-5.inp -34.36743843099325 OK ( 1.50 sec) langevin_regions-6.inp -34.36335813030995 OK ( 1.65 sec) langevin_regions-7.inp -34.37404120268138 OK ( 1.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-md-lgvregion (216 of 274) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-epr-2 (223 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073058524 OK ( 7.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-almo-eda (220 of 274) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ot-1-vib (224 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.13 sec) G87_2.inp -0.145433971013E+01 OK ( 1.70 sec) G96.inp -0.136974966200E+01 OK ( 1.85 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 1.84 sec) water.inp -0.217671791223E-04 OK ( 0.77 sec) water_vel.inp 0.326955141887E-03 OK ( 0.97 sec) water_2.inp 0.210987116850E-02 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-8 (218 of 274) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-elpa-qr (225 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.25 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.37 sec) H-noconstraint.inp -0.45734465780296 OK ( 0.41 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.30 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.34 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.29 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.29 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.34 sec) HeH-cdft-5.inp 0.1451730892933 OK ( 0.57 sec) HeH-cdft-6.inp 0.1451730892933 OK ( 0.58 sec) HeH-cdft-7.inp 0.1451730892931 OK ( 0.69 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.25 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-2 (219 of 274) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-all-electron (226 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796693 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196073 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633919 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584686 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178601 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126082 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165068 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555362 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093564 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139048 OK ( 0.50 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 1.97 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146547 OK ( 1.59 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382167 OK ( 2.07 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 2.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-2-erf (215 of 274) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hybrid-1 (227 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881054 OK ( 2.23 sec) wfn_ex2.inp -636.12635360967465 OK ( 1.94 sec) wfn_ex3.inp -636.12635356502778 OK ( 2.04 sec) wfn_ex4.inp -636.12635359100170 OK ( 2.58 sec) H2O-4.inp -636.04298707892769 OK ( 3.73 sec) LiH.inp 1.04528094398E+01 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest-3-3 (222 of 274) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/FARMING/regtest-1 (228 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130710 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329913 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430420 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743670 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733719 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724426 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301943 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974591 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760651 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532483 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491837 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602525 OK ( 0.66 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799582 OK ( 5.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-2-swave (217 of 274) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/TMC/regtest_ana_post_proc (229 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519605 OK ( 1.89 sec) si128-elpa-qr.inp 0.24150048519605 OK ( 2.04 sec) si128-elpa-qr-unsafe.inp 0.24150048519605 OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-elpa-qr (225 of 274) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/FE/regtest-1 (230 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 0.97 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 1.37 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 3.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-all-electron (226 of 274) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-9 (231 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/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 ( 0.02 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 ( 0.02 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 ( 0.02 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.02 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/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-gauss (221 of 274) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ot-refine-3 (232 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 7.85 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.14 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-epr-2 (223 of 274) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-11 (233 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.34 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.08 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.06 sec) TMC_ana_dip_cl.inp - OK ( 0.07 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.06 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.11 sec) TMC_ana_extend_trajectory.inp - OK ( 0.33 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/TMC/regtest_ana_post_proc (229 of 274) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-as (234 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088572 OK ( 1.87 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104156 OK ( 1.84 sec) H2O-hybrid-pbe0.inp -76.31995335312669 OK ( 1.95 sec) H2O-hybrid-b3lyp.inp -76.37338940401851 OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hybrid-1 (227 of 274) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-rtp-1 (235 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.12 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.14 sec) vib-mixed.inp 2160.693948 OK ( 2.81 sec) dip-mixed.inp -17.248506334913017 OK ( 0.70 sec) vib-int-mixed.inp 2284.489403 OK ( 10.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ot-1-vib (224 of 274) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-13 (236 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 2.40 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 2.66 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/FE/regtest-1 (230 of 274) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nmr-3 (237 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.89 sec) farming-2.inp - OK ( 0.88 sec) farming-3.inp - OK ( 0.48 sec) farming-4.inp - OK ( 1.06 sec) farming-5.inp - OK ( 1.16 sec) farming-6.inp - OK ( 0.46 sec) farming-7.inp - OK ( 0.81 sec) farming-8.inp - OK ( 0.90 sec) farming-9.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/FARMING/regtest-1 (228 of 274) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/NEB/regtest-2 (238 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 0.34 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683762 OK ( 0.39 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232892 OK ( 0.68 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232896 OK ( 0.57 sec) h2o_ot_refine_3.inp -17.08884672065214 OK ( 0.26 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.20 sec) o2_ot_refine_3.inp -31.60858514413051 OK ( 0.40 sec) o2_ot_refine_4.inp -31.58768162895351 OK ( 0.30 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.18 sec) h2o_ot_precond_2.inp -16.06790080254975 OK ( 0.14 sec) h2o_ot_precond_3.inp -16.02559849783371 OK ( 0.17 sec) h2o_ot_precond_4.inp -15.85782186391532 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ot-refine-3 (232 of 274) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-3-1 (239 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.35 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.18 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.18 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.20 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.25 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.30 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-9 (231 of 274) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mom-1 (240 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-as h2o.inp -17.12434837130650 OK ( 1.24 sec) be.inp -14.49107600944330 OK ( 4.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-as (234 of 274) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/NEB/regtest-1 (241 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.17 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.16 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.20 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.17 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.21 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.25 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.20 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.23 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.19 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-11 (233 of 274) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-pao-3 (242 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564987 OK ( 1.38 sec) H2plus-rtp-1.inp -0.52809706564987 OK ( 0.58 sec) H2-rtp.inp -0.90223968349591 OK ( 0.91 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.28 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.88 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-rtp-1 (235 of 274) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/optimize_input/regtest-1 (243 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 4.12 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.36 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nmr-3 (237 of 274) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-spin-spin-1 (244 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 3.77 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.08 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.04 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/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-13 (236 of 274) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-properties/resp (245 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775305 OK ( 0.87 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 0.95 sec) 2gly_EB-NEB.inp 49.27319370383506 OK ( 0.80 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/NEB/regtest-1 (241 of 274) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nmr-2 (246 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.52 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.31 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.31 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.27 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-pao-3 (242 of 274) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.07 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 1.60 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 1.67 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573168 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-cdft-3-1 (239 of 274) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest-3-1 (247 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-field (248 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 0.99 sec) 2gly_DIIS-NEB.inp -2.62726002521105 OK ( 0.93 sec) 2gly_DIIS-SD-NEB.inp -0.92697352471838 OK ( 0.78 sec) 2gly_DIIS-SD-2.inp -1.06490775360940 OK ( 0.79 sec) 2gly_DIIS-DNEB.inp -1.91989337360657 OK ( 0.86 sec) 2gly_DIIS-SM.inp 1.75820641299356 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/NEB/regtest-2 (238 of 274) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/FE/regtest-3 (249 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760515E+03 OK ( 0.47 sec) driver-restart.inp 0.1076965059321602E+03 OK ( 0.78 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/optimize_input/regtest-1 (243 of 274) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-optbas (250 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 0.61 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 0.56 sec) h2o_pbe_mom_s2.inp -16.85959056543650 OK ( 0.64 sec) h2o_pbe_mom_s3.inp -16.81975343065703 OK ( 0.56 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 0.67 sec) h2o_pbe_mom_t2.inp -16.87080862224983 OK ( 0.60 sec) h2o_pbe_mom_t3.inp -16.82720533371020 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-mom-1 (240 of 274) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-elpa (251 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-elpa H2O-6.inp -17.14603641519600 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-elpa (251 of 274) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-field efield.inp - OK ( 0.17 sec) dfield.inp - OK ( 0.10 sec) efield_md.inp 0.374760458659E-02 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-field (248 of 274) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-linearscaling (252 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SWARM/regtest-glbopt-1 (253 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.39 sec) CH3OH_periodic.inp 2.456029 OK ( 0.28 sec) graphite.inp -1.073313 OK ( 0.64 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.37 sec) graphite_REPEAT.inp 0.006058 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-properties/resp (245 of 274) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/TAMC/regtest (254 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.23 sec) H-0.inp -0.319258384771667 OK ( 0.06 sec) H2-0.inp -0.993280881213762 OK ( 0.20 sec) H2.inp -0.037305167769230 OK ( 0.10 sec) H2O-MNDO.inp -12.913048351744974 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SE/regtest-3-1 (247 of 274) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS (255 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 1.63 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/FE/regtest-3 (249 of 274) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/NEB/regtest-3 (256 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 4.79 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nmr-2 (246 of 274) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-lsroks (257 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845326 OK ( 0.62 sec) opt-1.inp -.46916008E+03 OK ( 2.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-optbas (250 of 274) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-lrigpw (258 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.81 sec) ch4-gapw-issc-2.inp 0.1124131341943566E+01 OK ( 0.98 sec) no-gapw-issc-1.inp 0.2411285287699079E+03 OK ( 1.05 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.36 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.75 sec) he-polar-1.inp 0.136258E+02 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-spin-spin-1 (244 of 274) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/FE/regtest-2 (259 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.38 sec) w3-filter.inp -51.14051793253209 OK ( 0.69 sec) w3-filter-2.inp -78.30555080313516 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-linearscaling (252 of 274) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-fftw (260 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097779 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QMMM/QS/regtest-lrigpw (258 of 274) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-lsroks O2.inp -31.43642997434280 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-lsroks (257 of 274) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-quip (261 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.79 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/NEB/regtest-3 (256 of 274) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/ATOM/regtest-libxc (262 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-fftw H2-big-1.inp -28.149134408985852 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-fftw (260 of 274) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-plumed2 (263 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS C.inp -5.33863059845550 OK ( 2.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS (255 of 274) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sto (264 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ri-laplace-mp2-cubic (265 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.33 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.27 sec) LJ10_mincrawl_1.inp -0.28421773E-01 OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/SWARM/regtest-glbopt-1 (253 of 274) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dm-ls-scf-4 (266 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/TAMC/regtest dimer.inp -31.336010774643682 OK ( 3.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/TAMC/regtest (254 of 274) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-quip (261 of 274) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-almo-trustr (267 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nlmo (268 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 1.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/FE/regtest-2 (259 of 274) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hfx-ri (269 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-plumed2 (263 of 274) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-gal19 (270 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.03 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/ATOM/regtest-libxc (262 of 274) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/NNP/regtest-1 (271 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171480 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-gal19 (270 of 274) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-as-1 (272 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sto H2O_t1.inp -75.65968909944273 OK ( 2.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-sto (264 of 274) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-spgr (273 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-spgr copper.inp 225 OK ( 0.88 sec) quartz.inp 154 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-spgr (273 of 274) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-spgr (274 of 274) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.12 sec) zro_print_atoms.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/Fist/regtest-spgr (274 of 274) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 7.49 sec) Si-nlmos.inp 118.5296581662 OK ( 6.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-nlmo (268 of 274) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720071 OK ( 4.98 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944007 OK ( 6.18 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944006 OK ( 5.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-ri-laplace-mp2-cubic (265 of 274) done in 20.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705912363 OK ( 0.51 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912359 OK ( 0.52 sec) H2O-dft-ls-PROOT3.inp -17.031737715859993 OK ( 0.55 sec) H2O-dft-ls-PROOT4.inp -17.031737702677937 OK ( 0.56 sec) H2O-dft-ls-PROOT5.inp -17.031737600352216 OK ( 0.61 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156232 OK ( 0.51 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156235 OK ( 0.49 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156235 OK ( 0.58 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156161 OK ( 0.60 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162669 OK ( 0.54 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912359 OK ( 0.59 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912359 OK ( 0.52 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156232 OK ( 0.51 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156232 OK ( 0.54 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706156235 OK ( 0.46 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706156235 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-dm-ls-scf-4 (266 of 274) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725784462 OK ( 5.17 sec) FHchain-dogleg.inp -99.282984855903308 OK ( 16.12 sec) water-ionic-md-cauchy.inp -33.942337065602487 OK ( 2.45 sec) ice-block-diag-trustr.inp -137.557304501045252 OK ( 7.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-almo-trustr (267 of 274) done in 35.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 3.44 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.36 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 3.31 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 16.43 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 2.63 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 2.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/NNP/regtest-1 (271 of 274) done in 34.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524358727 OK ( 2.98 sec) H2O-hfx-identity.inp -75.70775582865198 OK ( 4.08 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303456203 OK ( 7.72 sec) H2O-hybrid-b3lyp.inp -76.15358900493840 OK ( 0.74 sec) CH-hfx-ri-mo.inp -37.91967383839999 OK ( 0.77 sec) CH-hfx-ri-rho.inp -38.26006228356528 OK ( 5.05 sec) CH3-ADMM.inp -7.36918928538465 OK ( 3.02 sec) CH3-hfx-converged.inp -7.21317273069988 OK ( 9.55 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949216756 OK ( 10.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-hfx-ri (269 of 274) done in 52.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947359 OK ( 2.63 sec) h2_gapw_2-2.inp 4.08762365 OK ( 2.40 sec) h2_gapw_2-3.inp -1.12703481947359 OK ( 2.78 sec) h2_gapw_2-3.inp 6.34129968 OK ( 2.54 sec) h2_gapw_2-4.inp -1.12703481947359 OK ( 2.46 sec) h2_gapw_2-4.inp 10.57997133 OK ( 2.19 sec) h2_gapw_pp_2-2.inp -1.12609343153656 OK ( 1.73 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 1.70 sec) h2_gapw_pp_2-3.inp -1.12609343153656 OK ( 1.93 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 1.84 sec) h2_gapw_pp_2-4.inp -1.12609343153656 OK ( 2.11 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 2.03 sec) h2_gpw_pp_2-2.inp -1.12622646044782 OK ( 1.49 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 1.42 sec) h2_gpw_pp_2-3.inp -1.12622646044782 OK ( 1.56 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 1.60 sec) h2_gpw_pp_2-4.inp -1.12622646044782 OK ( 1.77 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 1.79 sec) h2o_gapw_2-2.inp -76.01197041050625 OK ( 2.22 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 2.23 sec) ch2_gapw_2-3.inp -38.91914381184125 OK ( 3.81 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 3.81 sec) ch2_gapw_pp_2-3.inp -6.51646227467061 OK ( 3.87 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 3.86 sec) ch2_gpw_pp_2-3.inp -6.51682932586246 OK ( 3.55 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 3.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/tests/QS/regtest-as-1 (272 of 274) done in 81.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-05-14_11-50-56 regtesting location last dir: /workspace/cp2k/regtesting/local/psmp/LAST-local-psmp --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=82.47, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=23.463600000000007, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=15.656000000000022, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=9.125999999999992, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=6.2520000000000024, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=3.5140000000000007, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3459 Total number of tests 3459 GREPME 0 0 3459 0 3459 X Summary: correct: 3459 / 3459; 25min Status: OK -------------------------------------------------------------------------- Regtest took 1475.00 seconds. -------------------------------------------------------------------------- Fri May 14 12:15:30 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-05-14 12:15:31+00:00