StartDate: 2021-05-14 13:12:44+00:00 CpuId: 32x Intel Xeon W 2000 / Scalable Bronze 3000 / Silver 4000 / Gold 5000 / 6000 / Platinum 8000 (Skylake), 14nm CommitSHA: d1bae2796f8b0f5158495e0858570007f519b8eb CommitTime: 2021-05-14 00:06:29 +0200 CommitAuthor: Frederick Stein CommitSubject: Adjust arch files to removed SRLDA functional Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-ssmp... image not found. #################### Building Image cp2k-ssmp #################### Dockerfile: /tools/docker/Dockerfile.test_ssmp Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-mpich-arch-f73:gittree-204a562-buildargs-68b329d Sending build context to Docker daemon 74.24kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> e8188bda95cc Step 3/9 : WORKDIR /workspace ---> Running in 3da1ae60531b Removing intermediate container 3da1ae60531b ---> f1c8f2d95ae9 Step 4/9 : COPY ./scripts/install_basics.sh . ---> 92f99b785d58 Step 5/9 : RUN ./install_basics.sh ---> Running in 532accd531cc 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 532accd531cc ---> f5ff1300b205 Step 6/9 : COPY ./scripts/install_regtest.sh . ---> 3e7739a80f9c Step 7/9 : RUN ./install_regtest.sh local ssmp ---> Running in 1a735f48f73a './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 1a735f48f73a ---> cf2214cb5c28 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 980e74f98051 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"] ---> Running in b578428bec18 Removing intermediate container b578428bec18 ---> cce7fe8c355b Successfully built cce7fe8c355b Successfully tagged gcr.io/cp2k-org-project/img_cp2k-ssmp-arch-f73:gittree-3b5c76b-buildargs-aa8b369 Pushing image cp2k-ssmp... done. #################### Running Image cp2k-ssmp #################### ========== 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/ssmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version ssmp -cp2kdir ../../../ *************************** testing started ****************************** started on Fri May 14 13:33:24 UTC 2021 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 1 OMP_NUM_THREADS = 2 cp2k_run_prefix = cp2k_run_postfix = cp2k_prefix = /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp cp2k_postfix = cp2k_version = ssmp dir_triplet = local job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: 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 = /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gfortran LD = /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__PLUMED2 -D__SPGLIB -D__LIBVORI # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openblas-0.3.10/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.4/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/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.13/include' -I'/opt/cp2k-toolchain/install/SpLA-1.2.1/include' -std=c11 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openblas-0.3.10/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.4/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/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.13/include' -I'/opt/cp2k-toolchain/install/SpLA-1.2.1/include' $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openblas-0.3.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.10/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/opt/cp2k-toolchain/install/libxc-5.1.4/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/cosma-2.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/cosma-2.2.0/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/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' LIBS = -lsymspg -lplumed -ldl -lstdc++ -lz -ldl -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gfortran --version GNU Fortran (GCC) 10.2.0 Copyright (C) 2020 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (ssmp) =========== /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gcc --version gcc (GCC) 10.2.0 Copyright (C) 2020 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (ssmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.34 Copyright (C) 2020 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (ssmp) ========== make --version GNU Make 4.2.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2016 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (ssmp) ========= /usr/bin/env python3 --version Python 3.8.5 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0 (2020-12-09) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=ssmp (make output is written to /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/make.out) make -j 32 ARCH=local VERSION=ssmp went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp : linux-vdso.so.1 (0x00007fff801e8000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007f42a8794000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumed.so (0x00007f42a878b000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f42a8781000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libstdc++.so.6 (0x00007f42a85ac000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f42a8590000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f42a856d000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f42a82d0000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f42a82c8000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.10/lib/libopenblas.so.0 (0x00007f42a7726000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgfortran.so.5 (0x00007f42a746d000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f42a731e000) libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 (0x00007f42a72f2000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgomp.so.1 (0x00007f42a72af000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgcc_s.so.1 (0x00007f42a7295000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libquadmath.so.0 (0x00007f42a724c000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f42a705a000) /lib64/ld-linux-x86-64.so.2 (0x00007f42a87e7000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumedKernel.so (0x00007f42a6859000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007f42a6835000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007f42a6528000) libgsl.so.25 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgsl.so.25 (0x00007f42a6270000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgslcblas.so.0 (0x00007f42a6233000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f42a6228000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc quip smm_dnn smm xsmm plumed2 spglib libvori libbqb Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QMMM/QS/regtest-cdft : missing required feature : parallel Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-cdft-3 : missing required feature : parallel Skipping QS/regtest-cdft-3 : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-rma-3D : missing required feature : mpi3 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping QS/regtest-elpa : missing required feature : elpa Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/test/UNIT/parallel_rng_types_unittest (1 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/UNIT/parallel_rng_types_unittest (1 of 264) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/test/UNIT/memory_utilities_unittest (2 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/UNIT/memory_utilities_unittest (2 of 264) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/test/UNIT/libcp2k_unittest (3 of 264) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/test/UNIT/grid_unittest (4 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-grid (5 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-corr_dipm (6 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-admm-gapw (7 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/UNIT/grid_unittest grid_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/UNIT/grid_unittest (4 of 264) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/UNIT/libcp2k_unittest (3 of 264) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-rs-dhft (8 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sos-mp2-lr (9 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-rpa-lr (10 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mp2-lr (11 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-xastdp (12 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gw2x (13 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-negf (14 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-negf-fft (15 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ri-rpa-axk (16 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ri-rpa-rse (17 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-hirshfeld (18 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-embed (19 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-pod (20 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615065 OK ( 1.52 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.44 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.56 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.39 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.39 sec) HeH-cdft-3.inp 1.197176182544 OK ( 0.43 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-hirshfeld (18 of 264) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-debug-1 (21 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753356 OK ( 11.59 sec) Cubic_RPA_RSE_H2.inp -1.174785704101150 OK ( 3.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ri-rpa-rse (17 of 264) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-debug-2 (22 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.724767496356161 OK ( 7.19 sec) H2O-rsLDAlrMP2.inp -16.899255585036180 OK ( 9.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-rs-dhft (8 of 264) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-debug-3 (23 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661947 OK ( 12.68 sec) H2O-sos-mp2-lr.inp -16.861066997407999 OK ( 10.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sos-mp2-lr (9 of 264) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-diag (24 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 5.34 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 21.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-corr_dipm (6 of 264) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/xTB/regtest-1 (25 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254477472 OK ( 0.21 sec) simple_non-ortho_grid_validate.inp -18.04976254477533 OK ( 0.35 sec) simple_non-ortho_grid_ref.inp -18.04976254477434 OK ( 0.32 sec) simple_non-ortho_grid_dgemm.inp -18.05635361765993 OK ( 0.57 sec) simple_ortho_grid_auto.inp -21.04944231395058 OK ( 0.86 sec) simple_ortho_grid_validate.inp -21.04944231395059 OK ( 0.98 sec) simple_ortho_grid_ref.inp -21.04944231395059 OK ( 0.84 sec) simple_ortho_grid_dgemm.inp -21.04944231897074 OK ( 0.88 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472391000 OK ( 6.78 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857472591238 OK ( 7.56 sec) H2O-1_ortho_grid_auto.inp -17.17857476450143 OK ( 5.50 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476455105 OK ( 5.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-grid (5 of 264) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/xTB/regtest-2 (26 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265971 OK ( 7.29 sec) H2O-mp2-gpw-lr.inp -16.964068900721955 OK ( 5.74 sec) H2O-ri-mp2-lr.inp -16.861821881785978 OK ( 8.86 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033291 OK ( 16.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mp2-lr (11 of 264) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/xTB/regtest-3 (27 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958559880 OK ( 10.10 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018880 OK ( 5.73 sec) H2O-rpa-axk-lr.inp -16.840956522834901 OK ( 16.93 sec) H2O-rpa-cubic-lr.inp -16.867724875643557 OK ( 10.86 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482753985 OK ( 4.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-rpa-lr (10 of 264) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/xTB/regtest-4 (28 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-negf li_chain.inp - OK ( 52.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-negf (14 of 264) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/xTB/regtest-5 (29 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 57.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-negf-fft (15 of 264) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/xTB/regtest-debug (30 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405792331 OK ( 32.94 sec) RPA_AXK_H2O_svd.inp -17.230359322892504 OK ( 31.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ri-rpa-axk (16 of 264) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-almo-strong (31 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501134 OK ( 1.23 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.55 sec) H2O-32-xtb-ls-3.inp -92.315985244652239 OK ( 0.60 sec) H2O-32-xtb-ls-4.inp -92.315984055047508 OK ( 0.64 sec) H2O-32-xtb-ls-5.inp -92.315984900840121 OK ( 0.83 sec) H2O-32-xtb-ls-6.inp -92.315984055047508 OK ( 0.67 sec) H2O-32-xtb-ls-7.inp -92.315984880279302 OK ( 0.76 sec) H2O-32-xtb-ls-8.inp -92.315984903564328 OK ( 0.80 sec) H2O-xtb-tc2-1.inp -92.315984177511965 OK ( 0.84 sec) H2O-xtb-tc2-2.inp -92.315984177511268 OK ( 0.77 sec) H2O-32-xtb-trs4.inp -46.150675498649129 OK ( 0.47 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649129 OK ( 0.52 sec) h2o_vib.inp 1465.675518 OK ( 4.01 sec) tmol.inp -41.908538858132424 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/xTB/regtest-4 (28 of 264) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-5 (32 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.20 sec) h2o_rtp.inp -5.76549019124211 OK ( 7.55 sec) h2o_emd.inp -5.76683221354590 OK ( 3.82 sec) si8_wan.inp -14.36403406802527 OK ( 2.31 sec) si_kp.inp -14.75266668155247 OK ( 4.51 sec) tmol.inp -41.90853885813244 OK ( 0.91 sec) ch2o.inp -7.84456570305607 OK ( 0.23 sec) ch2o_print.inp -7.84456570305607 OK ( 0.34 sec) ch2o_cube.inp -7.84456570305607 OK ( 0.91 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.47 sec) ch2o_loc.inp -13.55045387785847 OK ( 1.21 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.73 sec) si_print.inp -14.75266668154362 OK ( 3.72 sec) si_band.inp -14.75266668154362 OK ( 2.45 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.32 sec) graphite-stm.inp -7.91352193418837 OK ( 3.61 sec) si_dos.inp -14.75266668154362 OK ( 3.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/xTB/regtest-3 (27 of 264) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Pimd/regtest-1 (33 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.99 sec) H2O-field-gopt-lsd.inp -5.76960970095175 OK ( 3.56 sec) H2O-field.inp - OK ( 8.08 sec) H2O-field-lsd.inp -5.76948986131182 OK ( 0.84 sec) HF-field.inp -5.62817044142138 OK ( 2.15 sec) HF-field-gopt.inp -5.66007154659989 OK ( 1.00 sec) HF-field-debug.inp - OK ( 10.98 sec) HF-dfilter-debug.inp - OK ( 5.91 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 2.75 sec) HF-dfield.inp -5.66099020966660 OK ( 1.06 sec) HF-dfield-debug.inp - OK ( 6.44 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.14 sec) HF-loc-field-gopt.inp -5.66976248284741 OK ( 1.36 sec) HF-loc-field-debug.inp - OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/xTB/regtest-2 (26 of 264) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Pimd/regtest-2 (34 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 8.48 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 8.96 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 8.60 sec) O2-HF-uks.inp 524.866496 OK ( 3.48 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 30.44 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 3.72 sec) Ne-pbc-truncated.inp 919.922795 OK ( 4.42 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 9.08 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 12.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gw2x (13 of 264) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mp2-grad (35 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102490 OK ( 0.87 sec) He2H-cdft-state-1a.inp 1.594524947126 OK ( 2.01 sec) He2H-cdft-state-1b.inp 0.515235783266 OK ( 3.52 sec) He2H-cdft-state-2a.inp 1.994632273697 OK ( 3.40 sec) He2H-cdft-state-2b.inp 1.852668458848 OK ( 1.79 sec) He2H-mixed-cdft-1.inp -6.84813719577813 OK ( 1.43 sec) He2H-mixed-cdft-2.inp -7.90368523945872 OK ( 1.25 sec) He2H-mixed-cdft-3.inp -5.78009324693998 OK ( 1.19 sec) He2H-mixed-cdft-4.inp -6.73674733865956 OK ( 5.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-5 (32 of 264) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-kp-2 (36 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716974 OK ( 11.40 sec) bn.inp -50.599959228811912 OK ( 12.67 sec) BNH2-sheet.inp -13.641848377424129 OK ( 7.50 sec) FH-chain.strong.inp -98.638850796748216 OK ( 2.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-almo-strong (31 of 264) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-pao-2 (37 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.36 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.34 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.50 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 7.20 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.49 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.35 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 1.22 sec) ch3br_nonbond.inp -11.78062802267187 OK ( 0.22 sec) ch3br_atprop_nonbond.inp -11.78101985876921 OK ( 32.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/xTB/regtest-debug (30 of 264) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-tddfpt-2 (38 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 44.31 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 49.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-debug-3 (23 of 264) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-tddfpt-3 (39 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.16 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.36 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.71 sec) ch2o_smear.inp -7.19650182424154 OK ( 1.72 sec) tmol.inp -41.90853885813244 OK ( 0.61 sec) h2.inp -1.03458111733093 OK ( 0.44 sec) h2_kab.inp -0.99816595710837 OK ( 0.36 sec) h2o-md.inp -185.14802701162756 OK ( 13.95 sec) h2o_str.inp -5.76547341028039 OK ( 5.22 sec) h2o-atprop.inp -185.16704903779581 OK ( 14.13 sec) h2o-atprop0.inp -187.45499307089048 OK ( 1.89 sec) si_geo.inp -14.55678348978412 OK ( 3.03 sec) si_kp.inp -14.75431646565682 OK ( 34.88 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/xTB/regtest-1 (25 of 264) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-p-efield (40 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212970 OK ( 15.00 sec) helium-pbe-4A.inp -5.08059541365539 OK ( 21.00 sec) helium-pbe-5A.inp -5.08297666386387 OK ( 12.98 sec) ethylene-pbe-4A.inp -26.56120428945603 OK ( 19.42 sec) furane-pbe-4A.inp -80.83277823390650 OK ( 48.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-pod (20 of 264) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mp2-stress (41 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 1.47 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.63 sec) H2O-B3LYP-full.inp 519.822873 OK ( 8.59 sec) H2O-B3LYP-full-restart.inp - OK ( 1.16 sec) CO-PBE0.inp 519.471902 OK ( 6.87 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 15.23 sec) H2O-32-ot_solver.inp 500.422869 OK ( 19.64 sec) Ne-pbc-truncated.inp 890.773794 OK ( 3.99 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.16 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 3.54 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 4.34 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 4.61 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 19.56 sec) CH3-PBE-uks.inp 265.243341 OK ( 16.54 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 2.90 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 3.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-xastdp (12 of 264) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ri-rpa (42 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846815 OK ( 2.05 sec) He2-cdft-diag-1.inp -4.526329437291809 OK ( 2.79 sec) He2-cdft-diag-2.inp -4.526329530761160 OK ( 2.73 sec) He2-mixed-cdft-diag-1.inp 444.493157682009 OK ( 1.20 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 1.01 sec) He2-mixed-cdft-diag-3.inp 444.493471275985 OK ( 1.14 sec) He2-mixed-cdft-diag-5.inp 444.493471275986 OK ( 0.89 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 1.22 sec) He2-mixed-cdft-diag-7.inp 535.869873289155 OK ( 1.28 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112482404 OK ( 2.43 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417632487 OK ( 2.31 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790117916 OK ( 1.27 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520161 OK ( 15.39 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492492 OK ( 14.67 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075423421 OK ( 19.00 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177177 OK ( 17.12 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401401 OK ( 8.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-diag (24 of 264) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-kg (43 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918437 OK ( 7.64 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918437 OK ( 8.79 sec) CH3-BP-CAUCHY.inp -7.34857884918435 OK ( 8.14 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959369 OK ( 6.12 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 13.87 sec) H2O-ADMMP-OPTX.inp -16.84585714177485 OK ( 3.52 sec) O2-triplet-ADMMS.inp -31.32005439211925 OK ( 30.22 sec) MD-1.inp -8.05212222518176 OK ( 20.77 sec) H2-geo-ALL.inp -1.15560300364708 OK ( 16.11 sec) MD-2-ALL.inp -8.05318571883488 OK ( 14.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-admm-gapw (7 of 264) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ec (44 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 12.40 sec) h2o_polar.inp 0.164538039002E+02 OK ( 15.89 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 8.73 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 10.21 sec) h2o_gga.inp 0.163373158130E+02 OK ( 38.89 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 41.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-debug-1 (21 of 264) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-4 (45 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 11.94 sec) ch2o_t2.inp 0.241502E+00 OK ( 20.38 sec) ch2o_t3.inp 0.182932E+00 OK ( 11.40 sec) ch2o_t4.inp 0.241502E+00 OK ( 8.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-tddfpt-3 (39 of 264) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-8 (46 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.84964 OK ( 7.96 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21160 OK ( 6.60 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 8.83 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.23197 OK ( 6.36 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87160 OK ( 10.76 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86884 OK ( 9.07 sec) no_pbe_uks_d_tddfpt.inp 0.28494 OK ( 8.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-tddfpt-2 (38 of 264) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-2-3 (47 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545764938E-01 OK ( 6.21 sec) H2O_stress_numdiag_mme.inp 7.71586251695E-02 OK ( 9.24 sec) H2_stress_num.inp -3.15708775886E+00 OK ( 8.97 sec) H2_stress_num_mme.inp -1.10003978491E+00 OK ( 9.55 sec) CH3_stress_an.inp 1.66383005774E+01 OK ( 15.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mp2-stress (41 of 264) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sccs-3 (48 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331279610E+02 OK ( 43.99 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 40.69 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 19.42 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 51.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-debug-2 (22 of 264) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-5 (49 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159455311 OK ( 12.44 sec) H2O_grad_gpw.inp -16.990049377862508 OK ( 14.66 sec) H2_H2_no_freeHFX.inp -2.307711033963863 OK ( 8.07 sec) O2_dyn.inp -31.519148246527120 OK ( 9.52 sec) O2_dyn_mme.inp 0.50585576 OK ( 13.77 sec) CH_dyn_screen.inp -5.700371305303766 OK ( 12.45 sec) MOM_MP2_geoopt.inp -13.969021712945320 OK ( 12.63 sec) H2O_MD_mme.inp -17.056807611794618 OK ( 19.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mp2-grad (35 of 264) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hfx (50 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048717 OK ( 12.48 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110424 OK ( 16.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sccs-3 (48 of 264) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hfx-2 (51 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153530 OK ( 1.19 sec) H2_H2O_ec.inp -18.464108628179218 OK ( 2.92 sec) H2_H2O_ecprim.inp -18.407102543305768 OK ( 2.98 sec) 2H2O_ecmao.inp -34.083890171069186 OK ( 11.39 sec) 2H2O_ecmao2.inp -34.502439004095272 OK ( 37.51 sec) H2O_ec.inp -17.262953794247256 OK ( 1.92 sec) HF_ec_dipole.inp -24.891706036835370 OK ( 5.83 sec) HF_ec_field.inp -24.890870603139490 OK ( 5.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ec (44 of 264) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-7-1 (52 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385555113 OK ( 14.38 sec) H2O_H2_pbe_mp2.inp -18.317851247003837 OK ( 22.00 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682815180 OK ( 8.76 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805935645 OK ( 57.29 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711924 OK ( 8.05 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558188 OK ( 8.40 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 14.97 sec) H2O_H2_pbe_grid.inp -18.324624975505838 OK ( 13.39 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387294 OK ( 7.26 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378215 OK ( 6.32 sec) H_H_given_embed.inp -0.490806789474798 OK ( 2.14 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016766077 OK ( 22.07 sec) H2O_H2_pbe_FAB.inp -18.382658543409704 OK ( 19.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-embed (19 of 264) done in 214.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mom-2 (53 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 0.97 sec) H2O-sl.inp -16.68704759379986 OK ( 1.49 sec) H2O-lsd-c.inp -16.68704759379992 OK ( 1.13 sec) H2O-lsd-sl.inp -16.68704759379986 OK ( 1.69 sec) H2O-lsd-c_ic.inp -16.68704759379992 OK ( 1.35 sec) H2O-lsd-sl_ic.inp -16.68704759379986 OK ( 1.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hfx-2 (51 of 264) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gw (54 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376183 OK ( 8.70 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243913 OK ( 8.37 sec) RI_RPA_CH3.inp -7.415612316029164 OK ( 10.82 sec) RI_RPA_H2O_SYRK.inp -17.145691221376186 OK ( 8.76 sec) RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 3.82 sec) RI_RPA_H2O_minimax.inp -17.145691263471388 OK ( 8.26 sec) RI_RPA_H2O_PBE0.inp -17.122863632433699 OK ( 8.38 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055696 OK ( 11.32 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745348 OK ( 3.64 sec) RI_RPA_H2O_svd.inp -17.145632690184996 OK ( 7.87 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845618 OK ( 7.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ri-rpa (42 of 264) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-rel (55 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-kg H2_MD.inp -3.154884784740044 OK ( 14.44 sec) H2_MD-2.inp -3.154887388527423 OK ( 11.12 sec) H2_MD-3.inp -2.128219668105999 OK ( 7.97 sec) H2-libxc.inp -3.045353063882906 OK ( 0.65 sec) H2-libxc-ot.inp -3.045353063674069 OK ( 2.53 sec) H2-libxc-diag.inp -3.045353063886811 OK ( 1.29 sec) geo-phase-1.inp -2.229629660780687 OK ( 15.17 sec) geo-phase-2.inp - OK ( 0.12 sec) H2_KG-1.inp -3.085715087444292 OK ( 0.91 sec) H2_KG-2.inp -3.226998869330254 OK ( 3.24 sec) H2_H2O-xcLC.inp -18.143825548681001 OK ( 1.16 sec) H2_H2O-xcLLP.inp -18.143534965542067 OK ( 1.19 sec) H2_H2O-xcPW86.inp -18.143043341041839 OK ( 1.02 sec) H2_H2O-xcPW91.inp -18.142668217740223 OK ( 1.16 sec) H2_H2O-xcT92.inp -18.143724635395113 OK ( 1.05 sec) H2_H2O_ks.inp -18.130229623675405 OK ( 2.08 sec) H2_H2O_lsks.inp -18.130225855669181 OK ( 1.58 sec) H2-none.inp -3.359680379848534 OK ( 1.95 sec) H2_H2O-vdW.inp -18.149003391709382 OK ( 1.37 sec) H2_H2O-lri.inp 0.00011458 OK ( 6.28 sec) H2_H2O-kglri.inp -18.315742991781384 OK ( 6.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-kg (43 of 264) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-admm-qps (56 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568154569 OK ( 8.69 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939353581143 OK ( 7.48 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211842868138 OK ( 9.45 sec) h2o_pbe0_admm-none_t1.inp -16.96838171290687 OK ( 7.21 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134031959952 OK ( 9.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mom-2 (53 of 264) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sccs-1 (57 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861207 OK ( 2.44 sec) H2O-field-gopt-lsd.inp -16.84348812829921 OK ( 4.43 sec) H2O-field.inp -15.90320150373303 OK ( 0.67 sec) H2O-field-lsd.inp -15.92914916395202 OK ( 1.27 sec) HF-field.inp -24.70767796237112 OK ( 5.42 sec) HF-field-gopt.inp -24.70292863028874 OK ( 14.88 sec) HF-field-debug.inp - OK ( 25.19 sec) HF-dfilter-debug.inp - OK ( 15.06 sec) HF-dfield-gopt.inp -24.70417205608729 OK ( 9.29 sec) HF-dfield.inp -24.70404339826419 OK ( 4.78 sec) HF-dfield-debug.inp - OK ( 24.99 sec) HF-loc-field.inp -24.70412191165735 OK ( 5.06 sec) HF-loc-field-gopt.inp -24.72100063320895 OK ( 15.37 sec) HF-loc-field-debug.inp - OK ( 11.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-p-efield (40 of 264) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-kp-1 (58 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071196 OK ( 36.50 sec) ice.inp -46.31849039724643 OK ( 12.93 sec) ice2.inp -46.30633640910420 OK ( 32.60 sec) Ru_geo.inp -7.01246011343675 OK ( 19.32 sec) ef_stress1.inp - OK ( 25.89 sec) ef_stress2.inp - OK ( 3.65 sec) ef_stress3.inp - OK ( 73.53 sec) ef_stress4.inp - OK ( 4.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/xTB/regtest-5 (29 of 264) done in 214.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-kp-3 (59 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564409 OK ( 3.59 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855599 OK ( 4.60 sec) evGW_H2O_PBE.inp -17.052437673826397 OK ( 4.21 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859581337 OK ( 7.17 sec) evGW_OH_PBE.inp -16.414920515692081 OK ( 6.40 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185054349 OK ( 2.99 sec) G0W0_H2O_PBE_periodic.inp -17.144843116457640 OK ( 7.94 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 2.09 sec) evGW_OH_PBE_svd.inp -16.452864482307579 OK ( 6.45 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671296200 OK ( 3.19 sec) scGW0_H2O_PBE.inp -17.118441200805588 OK ( 3.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gw (54 of 264) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-slab (60 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650716 OK ( 3.94 sec) si8_kerker.inp -31.15224294859118 OK ( 3.95 sec) si8_pulay.inp -31.16058546019685 OK ( 3.17 sec) si8_broy.inp -31.14863007620935 OK ( 3.40 sec) si8_pulay_md.inp -31.16148751713636 OK ( 11.05 sec) si8_pulay_skip.inp -31.16145405092689 OK ( 6.39 sec) si8_pulay_reduce.inp -31.16058546019687 OK ( 3.61 sec) si8_pulay_restore.inp -31.16058546019726 OK ( 3.81 sec) si8_pulay_inverse.inp -31.16058546019708 OK ( 3.71 sec) si8_pulay_inv_dbcsr.inp -31.16058546019483 OK ( 3.50 sec) si8_pulay_off.inp -33.01431207828104 OK ( 3.60 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986722 OK ( 3.63 sec) si8_pulay_mocubes.inp -31.16058546019705 OK ( 3.31 sec) si7c_kerker_test4.inp -32.89092890929149 OK ( 4.15 sec) si7c_kerker_test4_nopmix.inp -32.96309487122834 OK ( 4.04 sec) si7c_pulay_gapw.inp -32.83710556026519 OK ( 5.71 sec) si7c_broy_gapw.inp -32.76991775845806 OK ( 5.91 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208422 OK ( 7.46 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739009 OK ( 1.59 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873963 OK ( 7.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-5 (49 of 264) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/ATOM/regtest-pseudo (61 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812329223 OK ( 1.70 sec) H2O_pao_exp.inp -17.202700832968379 OK ( 10.65 sec) H2O_pao_fock.inp -17.202700809208789 OK ( 19.76 sec) H2O_pao_rotinv.inp -17.202692126948961 OK ( 45.68 sec) H2O_pao_eq_prim.inp -17.202700829854848 OK ( 0.71 sec) H2O_pao_gth.inp -17.202684748186968 OK ( 18.78 sec) H2O_pao_exp_cluster.inp -17.202700830167238 OK ( 0.98 sec) H2O_pao_exp_cluster_sp.inp -17.202698183498526 OK ( 0.65 sec) H2O_pao_exp_sp.inp -17.202700725781028 OK ( 0.78 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 17.96 sec) H2O_pao_exp_hybrid.inp -17.202700830087171 OK ( 4.05 sec) H2O_pao_fock_hybrid.inp -17.202700806801630 OK ( 5.95 sec) H2O_pao_rotinv_hybrid.inp -17.202694072088818 OK ( 14.91 sec) H2O_pao_gth_hybrid.inp -17.202681595947645 OK ( 2.24 sec) H2O_ref2.inp -17.202822380856798 OK ( 1.22 sec) H2O_pao_rotinv_restart.inp -17.202811347230448 OK ( 1.44 sec) H2O_pao_check_grad.inp - OK ( 9.86 sec) H2O_pao_mixing.inp -17.204697953018290 OK ( 12.27 sec) H2O_pao_minimal.inp -17.140031230471727 OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-pao-2 (37 of 264) done in 185.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/DFTB/regtest-scc (62 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408232 OK ( 14.14 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606652 OK ( 15.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sccs-1 (57 of 264) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/DFTB/regtest-scc-2 (63 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 4.07 sec) hcn_ts_r.inp 0.0841824025 OK ( 4.20 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.18 sec) hcn_ts_fix_e.inp -0.0641024045 OK ( 7.91 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.33 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.30 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 8.16 sec) hcn_md.inp -16.50121471895412 OK ( 5.15 sec) hcn_meta_coord.inp -16.65113632013803 OK ( 6.01 sec) hcn_meta_chaincoord.inp -16.64019903493691 OK ( 5.98 sec) hcn_meta_chaincoord_kind.inp -16.64019903493691 OK ( 5.59 sec) H2O_meta_pop.inp -17.15519746507544 OK ( 5.31 sec) H2O_meta_langevin.inp -17.16840566867484 OK ( 6.53 sec) Au13ico_mtd.inp -433.32355790138172 OK ( 14.05 sec) Au12_rmsd_AB_mtd.inp -397.79481882171979 OK ( 9.71 sec) Au12_rmsd_A_mtd.inp -397.77606915973331 OK ( 8.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-2-3 (47 of 264) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/DFTB/regtest-debug (64 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.33 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.22 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.36 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/DFTB/regtest-debug (64 of 264) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-3 (65 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-kp-3 cc1.inp -45.38964266770503 OK ( 29.16 sec) bn1.inp 27 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-kp-3 (59 of 264) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ot (66 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 0.53 sec) si8_broy_stm.inp -30.92831595126399 OK ( 3.35 sec) si8_broy_wc.inp 1902.3463897593 OK ( 2.95 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 3.18 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 3.31 sec) si8_broy_dav_t300.inp -30.97124289408270 OK ( 4.08 sec) si8_broy_dav_t300_r.inp -31.06536104797055 OK ( 5.07 sec) si8_broy_dav_t5000_r.inp -31.15851464358173 OK ( 4.12 sec) si8_broy_dav_t300_lsd.inp -30.97300207097213 OK ( 6.67 sec) si8_broy_std_md.inp -31.06548770703519 OK ( 8.99 sec) si8_broy_dav_md.inp -31.07283550686770 OK ( 8.53 sec) si8_broy_davsparse_md.inp -31.06607603274092 OK ( 7.99 sec) si8_broy_ch.inp -30.95911274385515 OK ( 7.08 sec) mao_1.inp -34.30168601758687 OK ( 10.18 sec) mao_2.inp -34.30168601758691 OK ( 10.10 sec) mao_3.inp -34.30168601758697 OK ( 10.32 sec) mao_4.inp -16.76483187199730 OK ( 11.59 sec) mao_5.inp -17.15424637321076 OK ( 3.22 sec) local_energy.inp -34.30165995965515 OK ( 3.81 sec) local_stress.inp -31.06560242697210 OK ( 11.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-8 (46 of 264) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-1 (67 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-rel h2o-1.inp -75.93975427734173 OK ( 4.70 sec) h2o-2.inp -75.93978939363593 OK ( 4.77 sec) h2o-3.inp -75.94409355479870 OK ( 17.22 sec) h2o-4.inp -75.95928403936274 OK ( 17.47 sec) h2o-5.inp -75.51398967276822 OK ( 16.84 sec) Hg_rel.inp -19596.66535609127095 OK ( 20.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-rel (55 of 264) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ps-implicit-2-1 (68 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 32.10 sec) Ar_2.inp -1055.79170847233036 OK ( 2.77 sec) Ar_3.inp -1055.30526447111015 OK ( 2.28 sec) Al_1_4.inp -8.27931596571897 OK ( 21.89 sec) H_sym.inp - OK ( 0.89 sec) cc1.inp -45.64761389790399 OK ( 27.93 sec) cc2.inp -46.03625569798449 OK ( 28.02 sec) C_bs.inp -11.26359819446578 OK ( 2.29 sec) C_band1.inp -45.08915810850809 OK ( 10.53 sec) C_band2.inp -45.08915810850809 OK ( 9.77 sec) C_band3.inp -45.08903830921179 OK ( 13.51 sec) ccn1.inp 12.8455 OK ( 7.74 sec) ccn2.inp 12.8456 OK ( 12.53 sec) ccn3.inp 3.7586 OK ( 5.62 sec) ccn4.inp 3.7586 OK ( 7.21 sec) cc2_lri.inp -55.63725191616835 OK ( 19.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-kp-2 (36 of 264) done in 215.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-rtp-3 (69 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 1.03 sec) H2O-6.inp -17.14603641519600 OK ( 0.51 sec) H2-geo-1.inp -0.58531808516653 OK ( 0.76 sec) H2-geo-2.inp -1.12365243716354 OK ( 1.98 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.77 sec) H2-geo-4.inp -1.09108573600834 OK ( 4.91 sec) H2-geo-5.inp -1.15154865140325 OK ( 13.29 sec) Cu.inp -64.51883502594853 OK ( 1.03 sec) H2O-debug-1.inp -8.12084591824420 OK ( 2.07 sec) H2O-debug-2.inp -16.00183627257293 OK ( 0.95 sec) H2O-debug-3.inp -15.74262975093194 OK ( 0.58 sec) H2O-debug-4.inp -15.74262975093195 OK ( 0.78 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 5.89 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 12.83 sec) H2O-debug-7.inp -34.01122049555038 OK ( 11.12 sec) C2H4-meta.inp -14.34735860769568 OK ( 0.87 sec) test-pdb.inp -115.77996962516336 OK ( 2.93 sec) H2O+SC.inp - OK ( 1.61 sec) spin_restraint.inp -4.63868802467295 OK ( 2.54 sec) H2O-meta_g.inp -17.16168353866058 OK ( 3.65 sec) H2O-meta_hydro.inp -77.65379785769180 OK ( 4.35 sec) H2O-7.inp -17.14737299451046 OK ( 1.70 sec) H2O_wavelet_free.inp -16.59417144640717 OK ( 1.04 sec) H2O_wavelet_free2.inp -16.58217277110943 OK ( 1.09 sec) H2O_wavelet_XZ.inp -16.58705134722980 OK ( 1.02 sec) NO2-EFG-1.inp 0.2895206349781621E+00 OK ( 0.76 sec) H2O-8.inp -16.99998002342145 OK ( 1.21 sec) H2O-9.inp -17.16151288984376 OK ( 7.84 sec) H.inp -0.40345508311902 OK ( 0.87 sec) basis_none_1.inp -17.10569678759868 OK ( 12.42 sec) basis_none_2.inp -17.11076726695863 OK ( 10.09 sec) cell-1.inp -21.0495583581 OK ( 0.90 sec) cell-2.inp -21.0496558677 OK ( 0.65 sec) He3_multi_ddapc.inp -7.33496693620970 OK ( 1.24 sec) N.inp -9.66927782045849 OK ( 0.67 sec) N_notfixedMM.inp -9.66080047890001 OK ( 0.59 sec) h2o-otdiag.inp -17.09951347030533 OK ( 1.88 sec) h2o-diag.inp -16.10105776251691 OK ( 0.41 sec) h2o-diag-sub.inp -17.10796281427774 OK ( 0.86 sec) h2o-otdiag-lsd.inp -12.43939517338372 OK ( 2.63 sec) H2O-extpot.inp -17.140002715569011 OK ( 4.62 sec) H-extpot.inp 0.367583149161543 OK ( 2.57 sec) H2O-analytic_vee.inp -17.165089831918653 OK ( 7.99 sec) H2O-read_cube.inp -17.165069594404667 OK ( 2.80 sec) 2H2O_meta_welltemp.inp -34.16302155139771 OK ( 2.78 sec) ND3_meta_welltemp.inp -11.80921591725154 OK ( 1.49 sec) H2O-gapw.inp -17.13880431623735 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-4 (45 of 264) done in 178.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dft-vdw-corr-3 (70 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 13.72 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 12.64 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 13.96 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 13.22 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 14.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-slab (60 of 264) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-opt (71 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083891062 OK ( 9.50 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083377858 OK ( 28.06 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.65 sec) H2O-ADMMS.inp -16.85334183947309 OK ( 4.12 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905325 OK ( 27.74 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257223 OK ( 35.90 sec) O2-triplett-ADMMS.inp -31.21968910637416 OK ( 6.68 sec) H2O-ADMMS-OPTX.inp -16.85655784132829 OK ( 3.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-admm-qps (56 of 264) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hfx-block (72 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089181 OK ( 1.98 sec) H2O-hfx-2.inp -75.88215405089178 OK ( 1.84 sec) H2O-hfx-3.inp -75.90339016479525 OK ( 1.78 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.96 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 5.55 sec) H2O_pw.inp -3.7204188635 OK ( 4.14 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.46 sec) H2O_pw_b.inp -1.9046706475 OK ( 3.36 sec) 4H2O-disk.inp -301.75610704463259 OK ( 5.86 sec) 4H2O-mix-disk-ram.inp -301.75610704463099 OK ( 6.13 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463162 OK ( 15.62 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 17.50 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 10.37 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 10.32 sec) H2O-hfx-atprop.inp -16.95511512921416 OK ( 2.13 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.49 sec) H2O-hfx-ls-rtp.inp -16.83980778496808 OK ( 5.35 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496807 OK ( 5.17 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 10.12 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 12.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hfx (50 of 264) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ls-rtp (73 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.17 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.38 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.53 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.61 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.73 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.52 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.46 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.43 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.13 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.41 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.40 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.11 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.15 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.02 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.04 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.07 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.26 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.53 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.60 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.52 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.65 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.65 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.59 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.28 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.23 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.08 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.03 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.40 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.30 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.60 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.17 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.66 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.23 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 1.85 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.05 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 5.39 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 5.02 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 6.38 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.89 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.61 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 10.41 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.92 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.71 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.10 sec) UO2-4x4x4-core-shell-debug.inp 0.000013928763 OK ( 2.10 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.04 sec) UO2-4x4x4-autofit.inp -948.240950200141924 OK ( 1.32 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.18 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.34 sec) UO2-2x2x2-coord-0.inp -77.461096471996370 OK ( 0.18 sec) UO2-2x2x2-coord-1.inp -77.461096471996456 OK ( 0.18 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.13 sec) UO2-2x2x2-coord-3.inp -77.461096471996399 OK ( 0.12 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420388 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-7-1 (52 of 264) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/SE/regtest-force-mixing (74 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 50.80 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 46.67 sec) w512_pint_nose.inp 9.5780711530209111 OK ( 2.76 sec) w512_pint_gle.inp -3.5646497002019388 OK ( 3.40 sec) w512_pint_pile.inp 3.1079980573543171 OK ( 5.72 sec) w512_pint_piglet.inp 218.99114652708727 OK ( 34.28 sec) w512_pint_qtb_fp0.inp 3.1097152626527631 OK ( 5.85 sec) w512_pint_qtb_fp1.inp 3.1102704018039686 OK ( 6.07 sec) w512_pint_qtb_fp1-1.restart 3.1548759203858872 OK ( 6.59 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.60 sec) he32_density.inp -2.1415575929544192E-005 OK ( 5.77 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 27.05 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 10.80 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 27.91 sec) water-in-helium-striding.inp 9.2149634888322923E-002 OK ( 26.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Pimd/regtest-2 (34 of 264) done in 284.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-xc (75 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227495 OK ( 9.56 sec) C-HF-q4-semi.inp 7.4532330545 OK ( 9.16 sec) C-rsPBE-q4-semi.inp 7.3738760096 OK ( 8.06 sec) C-rsPBE-q4-num.inp 7.3738759440 OK ( 3.45 sec) C-rsPBE-q4-num-herm.inp 7.3738759918 OK ( 2.70 sec) H-B3LYP-q1.inp 2.5428633749 OK ( 9.92 sec) O-B97-q6.inp 30.4819188211 OK ( 10.20 sec) O-PBE0-q6.inp 2038.8601536351 OK ( 7.25 sec) O_KG.inp 0.9385716531E-01 OK ( 0.06 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.08 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.30 sec) C_nlcc_3.inp 21.5235579441 OK ( 5.73 sec) C_nlcc_4.inp 1463.2273467464 OK ( 19.77 sec) upf1.inp -5.352864657647 OK ( 0.53 sec) upf2.inp -5.363886120382 OK ( 0.51 sec) ecp1.inp -5.362932801635 OK ( 0.07 sec) ecp2.inp -5.362932801635 OK ( 0.08 sec) ecp3.inp -14.882766372377 OK ( 0.10 sec) C_basis1.inp -37.747721651890 OK ( 0.25 sec) C_basis2.inp -37.728835366125 OK ( 0.07 sec) C_basis3.inp -13.923782735900 OK ( 0.26 sec) C_grb.inp -5.360945665362 OK ( 0.59 sec) C_grb2.inp -5.360945665362 OK ( 0.43 sec) Li_NLCC.inp 0.5527955347 OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/ATOM/regtest-pseudo (61 of 264) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hfx-wfn-fitting (76 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.39 sec) C2H4.inp -13.40449179131760 OK ( 1.86 sec) He2_ddapc_constraint.inp -5.12409717641078 OK ( 1.91 sec) He2_ddapc_constraint-2.inp -45.93925057271474 OK ( 2.24 sec) He2_ddapc_constraint-3.inp -6.83736408099544 OK ( 2.72 sec) He2_none.inp -5.14307655580281 OK ( 1.17 sec) He2_none_full_all.inp -5.14633419449014 OK ( 2.49 sec) He2_none_full_single.inp -5.14635296460523 OK ( 2.08 sec) He2_none_full_inverse.inp -5.14635321507615 OK ( 2.12 sec) He2_lumos.inp - OK ( 6.27 sec) H2O-geo-ot-evals.inp -16.79779859561343 OK ( 1.04 sec) H2O-geo-ot-mols.inp -33.56384349082018 OK ( 1.79 sec) H2O-geo-ot-pdos.inp -17.11010057083333 OK ( 3.39 sec) H2O-geo-pdos.inp -17.11090886162134 OK ( 2.91 sec) H2O-geo-pdos_comp.inp -17.11090886166299 OK ( 4.58 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083337 OK ( 5.85 sec) H2O-geo-pdos_comp_list.inp -17.11090886166299 OK ( 4.40 sec) H2O-geo-ot-lumo-all.inp -17.08951226957505 OK ( 3.34 sec) sic_ddapc_rt.inp -13.49756236389299 OK ( 1.19 sec) He2_ddapc_constraint-4.inp -5.11306984458376 OK ( 1.86 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 8.82 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 5.42 sec) sic_energy.inp -16.68885651353142 OK ( 0.45 sec) C2H4-elf.inp -13.40989428421623 OK ( 1.35 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.23 sec) He_a_xz.inp -2.79892418663782 OK ( 0.18 sec) He_a_yz.inp -2.79892418663782 OK ( 0.20 sec) He_a_xy.inp -2.79892418663782 OK ( 0.23 sec) He_a_x.inp -2.79892988624904 OK ( 0.23 sec) He_a_y.inp -2.79892988624904 OK ( 0.21 sec) He_a_z.inp -2.79892988624903 OK ( 0.23 sec) H2O-geo-dos-1.inp -17.11090886164504 OK ( 2.67 sec) H2O-geo-dos-2.inp -17.11090886164504 OK ( 2.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ot (66 of 264) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-tddfpt (77 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.57 sec) H+.TI.inp 0.01842623370778 OK ( 0.77 sec) He2H-.inp -0.64219584509881 OK ( 0.53 sec) H+-bloechl.inp 0.01842328533385 OK ( 0.41 sec) He2H-bloechl-md.inp -0.53855807719596 OK ( 0.79 sec) He2H-bloechl.inp -0.33998448719905 OK ( 0.51 sec) H2O-bloechl.inp -17.15579833528770 OK ( 2.72 sec) H2O-bloechl-Spl.inp -17.15578542650518 OK ( 2.89 sec) H2O-bloechl-restraint.inp -17.14839328266573 OK ( 3.04 sec) CN.inp 0.751382 OK ( 0.46 sec) rsgrid-dist-1.inp -1.71460241033636 OK ( 2.35 sec) 2H2O_bsse.inp -0.000221 OK ( 1.31 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.87 sec) 3H2O_bsse.inp -1.271011 OK ( 2.21 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.61 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.92 sec) H2O-langevin-1.inp -17.14549194468291 OK ( 0.83 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 0.52 sec) H2O-ref-1.inp -17.14023455320298 OK ( 1.02 sec) H2O-ref-2.inp -17.14023455845740 OK ( 0.76 sec) H2O-ata.inp -17.14619644944913 OK ( 0.87 sec) CN-lowdin.inp 1.000000 OK ( 0.51 sec) H-ROKS.inp -0.47437344093798 OK ( 0.71 sec) N-ROKS.inp -9.72861898224370 OK ( 0.74 sec) O2-ROKS.inp -31.86289250218324 OK ( 2.65 sec) H+solv1.inp -0.10460403923649 OK ( 2.37 sec) H2O-solv.inp -14.76967241543250 OK ( 2.00 sec) H2O-solv2.inp -14.76967241543251 OK ( 1.88 sec) H2O-xc_none.inp -13.34544293762804 OK ( 1.30 sec) dynamics.inp -15.53408184306259 OK ( 0.38 sec) CH3OH.inp - OK ( 0.46 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 1.36 sec) rsgrid-dist-3.inp -16.47649111001127 OK ( 1.84 sec) dynamics-2.inp -17.19699427513621 OK ( 2.17 sec) ghost_overlap.inp -17.10554013359490 OK ( 1.65 sec) ghost_overlap_vdw.inp -17.10561530430218 OK ( 1.38 sec) NO2-mulliken.inp 1.000000 OK ( 1.91 sec) NO2-lowdin.inp 1.000000 OK ( 2.11 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053504 OK ( 0.71 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 5.56 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577857 OK ( 14.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-3 (65 of 264) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-tddfpt-stda (78 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718458 OK ( 3.72 sec) wfn_mix_1.inp -16.04727317022893 OK ( 1.70 sec) wfn_mix_2.inp -17.19408422718460 OK ( 7.78 sec) wfn_mix_loc-0.inp -17.18852591875706 OK ( 5.96 sec) wfn_mix_loc-1.inp -16.86459883778732 OK ( 3.12 sec) wfn_mix_loc_mark-0.inp -17.18852591875706 OK ( 6.66 sec) wfn_mix_loc_mark-1.inp -16.75084004876640 OK ( 1.86 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.59 sec) H2O-delta-01.inp -16.81088193411485 OK ( 9.49 sec) H2O-delta-02.inp -17.17819891050900 OK ( 4.48 sec) H2O-delta-03.inp -16.81088185881686 OK ( 10.54 sec) H2O-delta-04.inp -17.17819854564586 OK ( 5.27 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 5.64 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-rtp-3 (69 of 264) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-libxc (79 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672847 OK ( 36.01 sec) H2plus2_implicit_md.inp -0.480570779548885 OK ( 23.95 sec) Hplus_dbl_cstr_md.inp -0.240556884153806 OK ( 12.13 sec) H2O_dbl_cstr_otcg.inp -17.21985837788628 OK ( 16.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ps-implicit-2-1 (68 of 264) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ps-implicit-2-2 (80 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395060 OK ( 0.59 sec) NO2_lsd.inp -41.80953286582596 OK ( 1.93 sec) Ar-2.inp -21.04944231395060 OK ( 0.58 sec) Ar-3.inp -21.04610871679242 OK ( 0.47 sec) H2O_tddfpt.inp - OK ( 2.97 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 6.36 sec) Ar-4.inp -21.02354170107191 OK ( 1.19 sec) Ar-5.inp -20.99356122928005 OK ( 0.61 sec) pyridine.inp -57.88808976772815 OK ( 1.70 sec) Ar-12.inp -20.98454527375587 OK ( 0.18 sec) Ar-6.inp -63.10192148105190 OK ( 0.42 sec) Ar-7.inp -63.10192148105187 OK ( 0.40 sec) Ar-8.inp -63.10192148105187 OK ( 0.41 sec) Ar-9.inp -63.29915444324033 OK ( 0.64 sec) Ar-10.inp -63.29916456439324 OK ( 0.62 sec) Ar-11.inp -63.29916456439327 OK ( 0.56 sec) Ar-13.inp -21.19887770475346 OK ( 1.65 sec) K2.inp -0.37652979317666 OK ( 1.14 sec) H2.inp -1.06345574964568 OK ( 0.33 sec) H2O-geoopt.inp -17.15265559026890 OK ( 1.58 sec) H2O-fixed.inp -17.15247383327703 OK ( 1.56 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.53 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.45 sec) H2-inpp.inp - OK ( 0.36 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.40 sec) core_pp_1.inp -17.06757316686475 OK ( 0.28 sec) core_pp_2.inp -16.52445511182577 OK ( 0.37 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.09 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.51 sec) Ar-fine-1.inp -21.10344502369164 OK ( 0.33 sec) H2O-none.inp -17.64549062000256 OK ( 0.29 sec) H2O-noheader.inp -17.64549062000256 OK ( 0.24 sec) h4.t1.inp -2.09271001057907 OK ( 0.37 sec) h4.t2.inp -1.16908577343929 OK ( 0.46 sec) h4.t3.inp -2.02728809228922 OK ( 0.41 sec) h4.t4.inp 2.20545334174383 OK ( 0.44 sec) h4.t5.inp -2.09271001057907 OK ( 0.25 sec) h2.t1.inp -1.13667556232085 OK ( 3.97 sec) h2.t2.inp -1.13667556232085 OK ( 4.00 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 17.71 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.75 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.77 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.67 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.69 sec) Ne_debug.inp -34.33457110264323 OK ( 3.08 sec) ghost_md.inp 0.00000000000000 OK ( 2.00 sec) hf.inp -19.51410572410754 OK ( 0.26 sec) He_PBE.inp -1.14398524502663 OK ( 0.86 sec) h2q.inp -0.76162210587785 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-1 (67 of 264) done in 98.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.75 sec) base2.inp -4.08611630192434 OK ( 3.71 sec) base3.inp -4.08519715577319 OK ( 7.67 sec) str1.inp -4.08612900850098 OK ( 7.81 sec) str2.inp -32.67544573650540 OK ( 46.76 sec) str3.inp -4.08521550626913 OK ( 42.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/DFTB/regtest-scc-2 (63 of 264) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-1 (81 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-6-2 (82 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.22 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.31 sec) h2o_pint_qs_nve.inp -17.137404051037045 OK ( 10.33 sec) h2o_pint_qs_nose.inp -17.129537082566614 OK ( 9.66 sec) h2o_pint_qs_nose_restart.inp -17.129536882619863 OK ( 9.28 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.19 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.21 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.21 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.17 sec) he32_only.inp -2.1415575929544192E-005 OK ( 53.16 sec) he32_only_restart.inp -1.4377236656991897E-005 OK ( 46.93 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 51.95 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 46.31 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 46.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Pimd/regtest-1 (33 of 264) done in 314.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-12 (83 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903290 OK ( 6.16 sec) argon06.inp -85.18920856558478 OK ( 3.20 sec) argon07.inp -85.02497817793920 OK ( 6.70 sec) argon08.inp -85.02306261372537 OK ( 7.00 sec) argon09.inp -85.02787775598857 OK ( 3.88 sec) argon10.inp -85.02786470427104 OK ( 4.40 sec) argon11.inp -84.67837136855219 OK ( 7.08 sec) argon12.inp -84.67843111945312 OK ( 8.04 sec) argon13.inp -84.81673425603790 OK ( 4.41 sec) argon14.inp -84.69943317947239 OK ( 3.07 sec) argon-beef.inp -42.46387625350555 OK ( 10.47 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.38 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.21 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.77 sec) dftd3bj_t4.inp -84.2983390350 OK ( 3.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dft-vdw-corr-3 (70 of 264) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-lvlshift (84 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-kp-1 c_1.inp -45.10384660417732 OK ( 9.66 sec) c_2.inp -45.68042106170537 OK ( 15.97 sec) c_3.inp -45.66762356227683 OK ( 11.87 sec) c_4.inp -45.66762356227685 OK ( 10.15 sec) c_5.inp -46.02680478900023 OK ( 6.70 sec) c_6.inp -45.65758013574265 OK ( 6.68 sec) c_gapw.inp -302.06260708591583 OK ( 12.62 sec) c_gapwxc.inp -45.66746891470721 OK ( 11.86 sec) cn_1.inp -49.27303752714501 OK ( 16.08 sec) c_dos.inp -45.65699752126648 OK ( 39.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-kp-1 (58 of 264) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-plus_u (85 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104419150 OK ( 11.23 sec) H2-block-02.inp -5.92585104419150 OK ( 10.97 sec) H2-block-03.inp -5.92585104419150 OK ( 12.08 sec) H2-block-04.inp -5.92585104419150 OK ( 11.45 sec) H2-block-05.inp -6.05772455352532 OK ( 2.83 sec) H2-block-06.inp -5.79943194410817 OK ( 25.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hfx-block (72 of 264) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ps-implicit-1-3 (86 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.28 sec) ch2o-2.inp -5.75087368892707 OK ( 0.11 sec) ch2o-3.inp -5.75463060809440 OK ( 0.37 sec) H+.inp 0.23499952945092 OK ( 0.64 sec) ch2o-4.inp -5.75087369849485 OK ( 0.31 sec) ch2o-5.inp -5.75463063389099 OK ( 0.86 sec) ch2o.inp -5.75087391751537 OK ( 0.13 sec) ch2o-r.inp -5.75087391754637 OK ( 0.10 sec) ch2o-p.inp -5.75087391754637 OK ( 0.08 sec) co.inp -5.04980895105759 OK ( 0.06 sec) h2o-1.inp -130.55701160134768 OK ( 3.03 sec) h2o-2.inp -130.54671457542992 OK ( 2.13 sec) h2o-3.inp -130.53135445145830 OK ( 2.84 sec) h2o-4.inp -130.55701202522684 OK ( 3.47 sec) h2o.inp -130.41378131485681 OK ( 1.04 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.85 sec) ch2o-ot1.inp -5.75817760657270 OK ( 0.19 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.12 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.21 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.13 sec) ch2o-ot6.inp -5.72519022607777 OK ( 0.16 sec) h2o-5.inp -130.55701160134768 OK ( 3.46 sec) test-lsd.inp -5.75878702495206 OK ( 0.81 sec) fa_atprop.inp -5.75463073188987 OK ( 0.20 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.08 sec) h2o_atprop.inp -130.55609411129319 OK ( 8.82 sec) h2o_md.inp -130.43511524968483 OK ( 6.82 sec) h2o_emd.inp -4.06522754234820 OK ( 2.53 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.93 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.00 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.69 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.80 sec) h2o_disp1.inp -130.41378131485681 OK ( 1.83 sec) h2o_disp2.inp -130.75835613183955 OK ( 1.76 sec) h2o_disp3.inp -130.76542984866674 OK ( 6.77 sec) h2o-6.inp -131.25337252595793 OK ( 5.72 sec) h2o-7.inp -131.26536755467666 OK ( 9.33 sec) h2o-atprop1.inp -130.77763634728407 OK ( 10.11 sec) h2o-atprop2.inp -131.68099550861822 OK ( 10.43 sec) h2o-atprop3.inp -131.33465894123006 OK ( 7.53 sec) c_kp1.inp -13.76936383448729 OK ( 8.42 sec) c_kp2.inp -13.76786043591555 OK ( 6.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/DFTB/regtest-scc (62 of 264) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-admm-4 (87 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.86 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.71 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 4.66 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 4.44 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.01 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.18 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 4.83 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.89 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.12 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.04 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 4.74 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-tddfpt (77 of 264) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/ATOM/regtest-1 (88 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543682 OK ( 0.41 sec) geo_opt_cg_2pnt.inp -35.282422123859689 OK ( 0.51 sec) geo_opt_cg_fit.inp -35.282422125839986 OK ( 1.15 sec) geo_opt_cg_gold.inp -35.282422125930843 OK ( 0.98 sec) geo_opt_lbfgs.inp -35.282422125160906 OK ( 0.28 sec) cell_opt_direct_bfgs.inp -35.644084205321590 OK ( 0.82 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340732 OK ( 1.05 sec) cell_opt_direct_cg_gold.inp -35.644084195146732 OK ( 2.55 sec) cell_opt_direct_lbfgs.inp -35.644084204255108 OK ( 0.47 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653869 OK ( 2.89 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151136383 OK ( 1.66 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938228 OK ( 4.12 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204533918 OK ( 3.50 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084202822938 OK ( 1.34 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 0.49 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241993 OK ( 0.59 sec) cs_geo_opt_cg_fit.inp -34.165775838192275 OK ( 1.59 sec) cs_geo_opt_cg_gold.inp -34.165775835825698 OK ( 1.44 sec) cs_geo_opt_lbfgs.inp -34.165775670048340 OK ( 0.25 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233448 OK ( 0.66 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049077 OK ( 0.77 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578768 OK ( 2.41 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212164 OK ( 0.40 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767904 OK ( 1.43 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395701580307 OK ( 1.13 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859430204 OK ( 2.24 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395861307579 OK ( 1.76 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395827219000 OK ( 1.23 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867265730 OK ( 0.45 sec) cell_sym_cubic.inp -129.122479141564895 OK ( 2.47 sec) cell_sym_hexagonal.inp -129.052065325785890 OK ( 3.04 sec) cell_sym_monoclinic.inp -129.286370340346735 OK ( 2.75 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702771740 OK ( 2.72 sec) cell_sym_none.inp -129.286370304501759 OK ( 2.99 sec) cell_sym_orthorhombic.inp -129.286369452576423 OK ( 2.75 sec) cell_sym_rhombohedral.inp -129.034371050820596 OK ( 2.06 sec) cell_sym_tetragonal_ab.inp -129.236924492666873 OK ( 2.23 sec) cell_sym_tetragonal_ac.inp -129.221951266475543 OK ( 2.34 sec) cell_sym_tetragonal_bc.inp -129.123186086827843 OK ( 2.02 sec) cell_sym_tetragonal.inp -129.236924500514647 OK ( 2.48 sec) cell_sym_triclinic.inp -129.286370290107612 OK ( 2.92 sec) cell_opt_constraint_none.inp -1210.562919201563091 OK ( 1.39 sec) cell_opt_constraint_xy.inp -1210.460826328343046 OK ( 1.38 sec) cell_opt_constraint_z.inp -1210.524637046955149 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-opt (71 of 264) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gw-ic-model (89 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.02 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 ( 0.02 sec) 1H2_PBE.inp -1.15888443195058 OK ( 12.49 sec) 3H2_PBE.inp -0.79527067237622 OK ( 19.69 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 11.23 sec) 3H2_PBEsol.inp -0.77570074529878 OK ( 21.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-xc (75 of 264) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-almo-md (90 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 3.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gw-ic-model (89 of 264) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-pao-1 (91 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055957 OK ( 3.81 sec) H2O-ls-emd-ewindow.inp 0.05293807927567 OK ( 2.38 sec) H2O-ls-emd-ngs.inp -17.02550719537816 OK ( 1.42 sec) H2O-ls-rtp-bch.inp -17.08907706662020 OK ( 1.64 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 2.56 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 0.72 sec) H2O-ls-emd-scf-restart.inp -17.08906866055956 OK ( 1.04 sec) H2O-ls-emd-mcweeny.inp -17.08906866055977 OK ( 2.81 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336633 OK ( 1.10 sec) emd-KG.inp -18.11820168769547 OK ( 2.03 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 2.20 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.83 sec) H2O-ls-emd-mixing.inp -17.08894042536549 OK ( 5.91 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816965 OK ( 60.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ls-rtp (73 of 264) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ri-mp2 (92 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249667 OK ( 9.82 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 10.06 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272433 OK ( 9.39 sec) si8_noort_broy_wc_direct_ene.inp 555.1771778176 OK ( 9.63 sec) si8_lsd_broy_stm.inp -30.92831595126404 OK ( 5.24 sec) si8_lsd_broy_wc_ene.inp 1440.4655687671 OK ( 4.44 sec) si8_lsd_broy_wc.inp 2032.3788474168 OK ( 4.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-6-2 (82 of 264) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-almo-2 (93 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 4.70 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 11.88 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 2.82 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.23 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.20 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.29 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 4.78 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 2.25 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 3.29 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 3.07 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.67 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 3.05 sec) water_xTB.inp 0.185374E+00 OK ( 9.09 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 9.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-tddfpt-stda (78 of 264) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nonortho (94 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 84.39 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 19.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/SE/regtest-force-mixing (74 of 264) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gapw-4 (95 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886797 OK ( 25.83 sec) H2O_mixed_periodic_planar.inp -17.23057683721452 OK ( 30.97 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192380 OK ( 17.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ps-implicit-2-2 (80 of 264) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/SE/regtest (96 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223698 OK ( 8.62 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 8.13 sec) c2h2-gpw-off.inp -12.47387109223698 OK ( 9.30 sec) c2h2-gpw-off.inp 0.261219 OK ( 8.48 sec) c2h2-gpw-reduce.inp -12.47387109223698 OK ( 9.07 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 8.42 sec) c2h2-gpw-restore.inp -12.47387109223698 OK ( 8.54 sec) c2h2-gpw-restore.inp 0.261219 OK ( 8.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-lvlshift (84 of 264) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-7-2 (97 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581143 OK ( 4.47 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470402 OK ( 3.73 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455456 OK ( 3.10 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474714 OK ( 6.46 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581138 OK ( 3.37 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446074743 OK ( 8.74 sec) H2O-hybrid-cam-lda0.inp -76.47215215214946 OK ( 3.03 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455846 OK ( 6.05 sec) H2O-tpssx_libxc.inp -33.88300963208588 OK ( 2.30 sec) diamond_br89_libxc_uks.inp -11.06630465114328 OK ( 12.71 sec) diamond_br89_libxc.inp -11.06581270880656 OK ( 8.91 sec) H2O-tpss_lsd.inp -34.34060245665997 OK ( 7.57 sec) H2O-old_interface.inp -76.34479499905673 OK ( 1.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-libxc (79 of 264) done in 81.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205328889 OK ( 0.32 sec) H2O-qmmm-gauss-1.inp -16.70851092184133 OK ( 5.57 sec) H2O-qmmm-gauss-2.inp -16.86188849951851 OK ( 0.78 sec) H2O-qmmm-gauss-3.inp -16.83342020737122 OK ( 1.04 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.73 sec) H2O-qmmm-gauss-5.inp -16.86188849951851 OK ( 0.61 sec) H2O-qmmm-gauss-6.inp -16.78375982393304 OK ( 0.59 sec) H2O-qmmm-gauss-7.inp -16.89896479548539 OK ( 0.73 sec) H2O-qmmm-gauss-8.inp -16.87501328403041 OK ( 0.65 sec) H2O-qmmm-gauss-9.inp -16.69361998788292 OK ( 0.54 sec) H2O-qmmm-gauss-10.inp -16.76034008277385 OK ( 0.53 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.01 sec) H2O-qmmm-gauss-12.inp -16.85836829399368 OK ( 0.74 sec) H2O-qmmm-gauss-13.inp -16.67363982385491 OK ( 1.41 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.18 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.23 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.72 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.51 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.41 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.36 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.26 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134873 OK ( 14.02 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620361092 OK ( 19.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-1 (81 of 264) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nmr-uks-1 (98 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hfx-periodic (99 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.39 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.38 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.15 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.13 sec) water_massive.inp -0.643671130284E+01 OK ( 0.91 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.46 sec) acn-3.inp - OK ( 0.99 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.18 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.14 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.16 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.15 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.83 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.32 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.73 sec) test_pair.inp -0.138093943980071 OK ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.02 sec) mfi.inp 0.433855168086E+00 OK ( 0.72 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.10 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.16 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.17 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.16 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.16 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.41 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.45 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.40 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.31 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.30 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.61 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.63 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.55 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.37 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.32 sec) interface.inp -0.582242994901E+00 OK ( 0.10 sec) interface-2.inp - OK ( 0.09 sec) mfi_geo.inp 0.1229559807 OK ( 0.57 sec) mfi_geo2.inp 0.0119785072 OK ( 0.93 sec) mfi_geo3.inp 0.0000039863 OK ( 1.88 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.86 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.81 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.62 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.89 sec) argon_opt_cell.inp -0.1961397953 OK ( 7.05 sec) argon_opt_cell_ks.inp -0.1951755501 OK ( 4.90 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.00 sec) Si_tersoff.inp -4.9278652447 OK ( 1.97 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.56 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.49 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.12 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.12 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-12 (83 of 264) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hybrid-4 (100 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071324 OK ( 12.05 sec) CH3-PBE0.inp -7.36936246287973 OK ( 7.45 sec) CH3-PBE0_TC.inp -7.35880126707150 OK ( 19.45 sec) CH4-HSE06.inp -8.07752172778781 OK ( 7.10 sec) CH4-HSE06_2.inp -8.07752172778780 OK ( 7.30 sec) CH4-HSE06_TC_2.inp -8.07752172778780 OK ( 12.45 sec) CH4-rsLDA.inp -8.48091146595428 OK ( 10.45 sec) CH4-PBE0.inp -8.07859057522749 OK ( 5.43 sec) CH4-PBE0_TC.inp -8.06493647354298 OK ( 11.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hfx-wfn-fitting (76 of 264) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gapw (101 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 2.11 sec) H2O-rks-otcg.inp 0.00810424620759 OK ( 2.67 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 1.90 sec) H2O-uks-otcg.inp 0.00708256745334 OK ( 3.53 sec) H2O-rks-diag-mulliken.inp 0.04016461029714 OK ( 2.10 sec) H2O-rks-otcg-mulliken.inp 0.04016161496700 OK ( 4.76 sec) H2O-uks-diag-mulliken.inp 0.04340509184236 OK ( 2.39 sec) H2O-uks-otcg-mulliken.inp 0.04340807378026 OK ( 7.71 sec) H2O-rks-diag-lowdin.inp 0.07674874415138 OK ( 1.15 sec) H2O-rks-otcg-lowdin.inp 0.07674870925125 OK ( 0.43 sec) H2O-uks-diag-lowdin.inp 0.08364867485442 OK ( 1.32 sec) H2O-uks-otcg-lowdin.inp 0.08365011953161 OK ( 1.21 sec) H2O-rks-u_ramping.inp 0.04016157906470 OK ( 5.97 sec) H2O-uks-u_ramping.inp 0.04016672560538 OK ( 9.74 sec) H2O-rks-u_ramping_reset.inp 0.04016030366769 OK ( 7.95 sec) H2O-uks-u_ramping_reset.inp 0.04016518519707 OK ( 12.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-plus_u (85 of 264) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nmr-6 (102 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 4.43 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825146 OK ( 4.12 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541389 OK ( 3.40 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825144 OK ( 3.70 sec) MD-1.inp -8.09070010110682 OK ( 16.26 sec) MD-2_OT.inp -8.08815690728341 OK ( 14.11 sec) MD-2_no_OT.inp -8.08817594713196 OK ( 14.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-admm-4 (87 of 264) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ot-1 (103 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012412 OK ( 18.32 sec) Ar_mixed_planar.inp -21.07446762463986 OK ( 14.41 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739783 OK ( 2.79 sec) Ar_spatial_dep_dielec.inp -33.08869360710990 OK ( 11.65 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 34.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ps-implicit-1-3 (86 of 264) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest-2-2 (104 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916434 OK ( 1.11 sec) H2_pao_exp.inp -1.160920889695207 OK ( 9.95 sec) H2_pao_fock.inp -1.160920879047489 OK ( 9.30 sec) H2_pao_rotinv.inp -1.160920882475815 OK ( 3.17 sec) H2_pao_gth.inp -1.160920853948723 OK ( 6.48 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.47 sec) H2_pao_exp_checkgrad.inp - OK ( 1.53 sec) H2_pao_fock_checkgrad.inp - OK ( 2.69 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.72 sec) H2_pao_gth_checkgrad.inp - OK ( 5.75 sec) H2_pao_fock_checkforces.inp - OK ( 3.84 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.63 sec) H2O_hybrid_ML.inp -17.187378917458329 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-pao-1 (91 of 264) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gapw-1 (105 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/ATOM/regtest-1 Ac.inp -24338.791030113989 OK ( 0.07 sec) Ag.inp -5315.691187428829 OK ( 0.42 sec) Al.inp -242.815232497785 OK ( 0.20 sec) Am.inp -30427.792798441726 OK ( 0.48 sec) Ar.inp -526.694446799816 OK ( 0.22 sec) As.inp -2260.822276847675 OK ( 0.26 sec) At.inp -21838.167125322652 OK ( 0.07 sec) Au.inp -19017.203789898151 OK ( 0.15 sec) Ba.inp -8135.267022793038 OK ( 0.11 sec) Be.inp -12.028666750855 OK ( 0.06 sec) Bi.inp -21538.492056252428 OK ( 0.55 sec) B.inp -24.642996122822 OK ( 0.26 sec) Bk.inp -29092.102935137125 OK ( 0.25 sec) Br.inp -2573.230344502084 OK ( 0.07 sec) Ca.inp -36.624348718726 OK ( 0.09 sec) Cd.inp -4755.162250522540 OK ( 0.03 sec) Ce.inp -7580.953295739566 OK ( 0.19 sec) Cf.inp -32945.088998310624 OK ( 0.12 sec) C.inp -37.800453482378 OK ( 0.23 sec) Cl.inp -12.014421996940 OK ( 0.07 sec) Cm.inp -32145.587504855175 OK ( 0.11 sec) Co.inp -1380.064008932945 OK ( 0.21 sec) Cr.inp -1048.280115347610 OK ( 0.23 sec) Cs.inp -7783.852858866965 OK ( 0.39 sec) Cu.inp -1660.947580362261 OK ( 0.40 sec) Dy.inp -12424.359254432280 OK ( 0.29 sec) Er.inp -13365.376348109563 OK ( 0.21 sec) Es.inp -28975.418149043067 OK ( 0.03 sec) Eu.inp -11038.900942216147 OK ( 0.30 sec) Fe.inp -1269.185907354047 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344728 OK ( 0.25 sec) Fr.inp -24256.533496930082 OK ( 0.26 sec) Ga.inp -141.305136524845 OK ( 0.08 sec) Gd.inp -10382.687670791556 OK ( 0.20 sec) Ge.inp -2076.605271023540 OK ( 0.50 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084753 OK ( 0.15 sec) Hg.inp -18489.969415112198 OK ( 0.53 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656406 OK ( 0.22 sec) I.inp -6277.337937891352 OK ( 0.02 sec) In.inp -5742.002592064525 OK ( 0.34 sec) Ir.inp -16809.392853649348 OK ( 0.38 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503373 OK ( 0.08 sec) La.inp -8907.178393448130 OK ( 0.08 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558688 OK ( 0.12 sec) Lu.inp -13847.754838320014 OK ( 0.11 sec) Md.inp -32034.920390459061 OK ( 0.16 sec) Mg.inp -199.838235999810 OK ( 0.03 sec) Mn.inp -1148.426745992359 OK ( 0.21 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900050 OK ( 0.54 sec) Nb.inp -3788.706944734585 OK ( 0.15 sec) Nd.inp -9285.360557295486 OK ( 0.42 sec) Ne.inp -128.741292431383 OK ( 0.35 sec) Ni.inp -1507.584369129007 OK ( 0.39 sec) N.inp -54.324392743876 OK ( 0.10 sec) No.inp -32781.062987846883 OK ( 0.09 sec) Np.inp -26324.227023421812 OK ( 0.07 sec) O.inp -74.916452218172 OK ( 0.08 sec) Os.inp -16293.593739778888 OK ( 0.19 sec) Pa.inp -25009.637645804287 OK ( 0.20 sec) Pb.inp -19523.620036653585 OK ( 0.37 sec) Pd.inp -4937.941493761918 OK ( 0.41 sec) P.inp -341.025422074612 OK ( 0.71 sec) Pm.inp -9651.249736044902 OK ( 0.24 sec) Po.inp -20670.502303047506 OK ( 0.23 sec) Pr.inp -8895.969300207924 OK ( 0.14 sec) Pt.inp -16995.855824396458 OK ( 0.14 sec) Pu.inp -27028.459891878814 OK ( 0.39 sec) Ra.inp -14723.104398983769 OK ( 0.07 sec) Rb.inp -2936.319637163684 OK ( 0.37 sec) Re.inp -15779.783125021464 OK ( 0.09 sec) Rh.inp -4682.991529519681 OK ( 0.07 sec) Rn.inp -21819.776384259461 OK ( 0.45 sec) Ru.inp -4438.882360361491 OK ( 0.17 sec) Sb.inp -6310.230407621426 OK ( 0.16 sec) Sc.inp -758.665287388328 OK ( 0.17 sec) Se.inp -2401.120959563849 OK ( 0.24 sec) Si.inp -289.360567005379 OK ( 0.24 sec) S.inp -398.093297681921 OK ( 0.23 sec) Sm.inp -10038.122558654830 OK ( 0.31 sec) Sn.inp -6019.814831869673 OK ( 0.22 sec) Sr.inp -3129.388218546483 OK ( 0.19 sec) Ta.inp -14795.474901677373 OK ( 0.25 sec) Tb.inp -11229.649115708389 OK ( 0.15 sec) Tc.inp -4206.714144398868 OK ( 0.11 sec) Te.inp -6614.277191170444 OK ( 0.35 sec) Th.inp -24362.665311389985 OK ( 0.39 sec) Ti.inp -849.069869775764 OK ( 0.26 sec) Tl.inp -18964.980392422654 OK ( 0.13 sec) Tm.inp -12943.673231341236 OK ( 0.47 sec) U.inp -25598.130377186208 OK ( 0.79 sec) V.inp -941.660675122608 OK ( 0.08 sec) W.inp -15283.018032218459 OK ( 0.27 sec) Xe.inp -5307.534782330837 OK ( 0.17 sec) Yb.inp -13395.794054369175 OK ( 0.14 sec) Y.inp -3333.557345854176 OK ( 0.12 sec) Zn.inp -1699.535304184784 OK ( 0.07 sec) Zr.inp -3536.662607697581 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/ATOM/regtest-1 (88 of 264) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ps-implicit-1-1 (106 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nonortho graphite.inp -0.195249325142E+02 OK ( 1.12 sec) graphite2.inp -0.197272966931E+02 OK ( 1.32 sec) graphite3.inp -0.195249325148E+02 OK ( 1.10 sec) graphite-stm.inp - OK ( 9.95 sec) graphite-lumo.inp -15.517030 OK ( 2.08 sec) graph_b111.inp 2.15956187930E+01 OK ( 13.12 sec) graph_b111_gapw.inp 1.70660769658E+01 OK ( 18.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nonortho (94 of 264) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-pao-4 (107 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359914 OK ( 13.03 sec) almo-md-full-x-then-scf.inp -136.986095054991750 OK ( 19.39 sec) almo-md-no-aspc.inp -136.473484272129667 OK ( 6.30 sec) xalmo-scf-md.inp -136.705599283542284 OK ( 12.72 sec) almo-md.inp -136.622582484212330 OK ( 7.49 sec) almo-md-wannier.inp -136.473478973446618 OK ( 4.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-almo-md (90 of 264) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-kind (108 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877443 OK ( 10.57 sec) RI_MP2_H2O_MME.inp -17.054236987683787 OK ( 3.56 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834585 OK ( 8.04 sec) RI_MP2_CH3.inp -7.284101370683139 OK ( 4.59 sec) opt_basis_O_ext_init.inp -0.09704622641480 OK ( 9.25 sec) opt_basis_O_auto_gen.inp -0.09700205392206 OK ( 10.11 sec) opt_basis_O_num_func.inp -0.09706605469041 OK ( 9.18 sec) RI_MP2_CH3_auto.inp -7.283986189880402 OK ( 5.36 sec) RI_MP2_H2O_svd.inp -17.049450979835921 OK ( 4.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ri-mp2 (92 of 264) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-polar (109 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gapw-4 CO.inp -111.98853660284682 OK ( 0.68 sec) CO_xastpxfh.inp -92.34078808086215 OK ( 1.78 sec) CO_xastpxfh_locall.inp -92.76703520816099 OK ( 2.20 sec) CO_xastpxfh_150Ry.inp -92.84739365620362 OK ( 3.40 sec) CO_xastpxfh_pdos.inp -92.34078808086278 OK ( 2.02 sec) H2O_gpw.inp -17.10774257570856 OK ( 2.75 sec) Ne-BP.inp -128.04346037104071 OK ( 1.23 sec) H2O_gpw_full_gapw.inp -17.10774257570851 OK ( 2.80 sec) H2O_Onopaw.inp -17.10774257570849 OK ( 3.24 sec) H2O_allnopaw.inp -16.14000416638160 OK ( 9.46 sec) H2O_Hnopaw_pp.inp -14.67461500143767 OK ( 0.36 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.53 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.47 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.86 sec) H2O_Onopaw_gop.inp -17.10699808931153 OK ( 3.01 sec) Fe.inp -1169.32261586004438 OK ( 0.58 sec) H2O_constant_extpot_GAPW.inp -17.15693243216039 OK ( 3.52 sec) H2O_uniform_efield_GAPW.inp -17.15696477358603 OK ( 6.09 sec) O2_xas_beta_spin.inp -20.79715367779686 OK ( 4.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gapw-4 (95 of 264) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-5 (110 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.01 sec) CH4-PBE0_TC.inp -7.94392207394977 OK ( 4.87 sec) CH3-PBE0_TC.inp -7.34351803811805 OK ( 5.82 sec) CH3-PBE0_TC_LRC.inp -7.35848767039026 OK ( 10.26 sec) CH4-PBE0_TC_LRC.inp -7.96099821193428 OK ( 7.99 sec) farming-1.inp - OK ( 10.59 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853389 OK ( 1.51 sec) Ne-periodic-shortrange.inp -772.98184640121030 OK ( 9.54 sec) wB97X-V.inp -1.11098988553847 OK ( 3.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hybrid-4 (100 of 264) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nmr-1 (111 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420388 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420345 OK ( 0.13 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549266 OK ( 0.37 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310796 OK ( 0.37 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672458 OK ( 0.32 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742037 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333413 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839822 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699309 OK ( 0.63 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934920 OK ( 0.58 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535935 OK ( 0.40 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410261 OK ( 0.26 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843884 OK ( 0.35 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997906 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055792 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735509 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106090 OK ( 0.55 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.51 sec) UO2-switch2binary_restart-1.inp -77.426302152734991 OK ( 0.53 sec) UO2-switch2binary_restart-2.inp -77.379440574248122 OK ( 0.42 sec) UO2-switch2binary_restart-3.inp -77.372160495540030 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763579 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559258 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520738 OK ( 0.92 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293589 OK ( 0.92 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617098 OK ( 1.38 sec) UO2-2x2x2-genpot_units.inp -77.461096432231273 OK ( 0.56 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232709 OK ( 0.29 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309713 OK ( 0.62 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722330 OK ( 0.47 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219455 OK ( 0.59 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455275 OK ( 0.36 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101362 OK ( 0.57 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618113 OK ( 0.36 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460121 OK ( 0.78 sec) UO2-2x2x2-cascade-1.inp -77.223324647988335 OK ( 2.15 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455232 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115150 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089781 OK ( 0.26 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 0.28 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266506 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972994 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232596 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377226 OK ( 0.48 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543757 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549223 OK ( 0.26 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915152 OK ( 0.51 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499231 OK ( 0.40 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070679 OK ( 0.41 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774069059 OK ( 0.26 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070978 OK ( 0.24 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845327 OK ( 0.65 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827854478 OK ( 0.24 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855047 OK ( 0.27 sec) UO2-4x4x4-fixd.inp -619.588154772232087 OK ( 0.76 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.23 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.26 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.75 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-7-2 (97 of 264) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ot-2 (112 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501113 OK ( 2.49 sec) H2O-trunc-auto.inp -75.99943504501115 OK ( 2.73 sec) H2O-coul-0.inp -76.02314790926957 OK ( 1.68 sec) H2O-trunc-auto-md.inp -0.752385976544E+02 OK ( 4.04 sec) CH3-trunc-auto.inp -39.13005530688503 OK ( 3.56 sec) CH3-trunc-1.inp -39.36116309767805 OK ( 4.33 sec) CH3-trunc-auto-md.inp -0.387264301815E+02 OK ( 7.91 sec) CH3-coul-0.inp -39.39910229689126 OK ( 3.75 sec) h2o-respa.inp -76.02310918725004 OK ( 17.91 sec) h2o-respa_restart.inp -76.02267217094068 OK ( 11.63 sec) H2O-id-auto.inp -88.00800458675097 OK ( 1.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hfx-periodic (99 of 264) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-almo-1 (113 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414046 OK ( 0.64 sec) H2O-gapw-all.inp -75.88129901177528 OK ( 0.78 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.36 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.36 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.35 sec) H2O-gapwxc-gth.inp -17.16421780562357 OK ( 1.37 sec) H2S-gapw.inp -11.26886317831780 OK ( 0.66 sec) HF_gapw_all_LB.inp -98.78814781391894 OK ( 0.64 sec) OF_gapw_all_lsd_LB.inp -174.10093735008530 OK ( 1.88 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.40 sec) He2-all.inp -5.00398521082517 OK ( 0.53 sec) He2-all-md.inp -5.02915069972221 OK ( 3.09 sec) H2O-gapw-gth-pvh.inp -17.16034506414045 OK ( 0.62 sec) H2O-gapw-all_noortho.inp -75.88145710711737 OK ( 1.09 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.49 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.43 sec) Be_GAPW.inp -14.78558413889593 OK ( 0.43 sec) Na_atom.inp -154.80563563672840 OK ( 2.88 sec) h2o_dist.inp -17.10541211310299 OK ( 2.01 sec) H2S-gapw-gop.inp -11.25667348799480 OK ( 1.62 sec) H2S-gapw-ot.inp -11.03318649928670 OK ( 0.62 sec) H2S-gapw-gop-ot.inp -11.25777225805326 OK ( 1.62 sec) xrd.inp - OK ( 1.07 sec) HF_gapw_TPSS.inp -100.48684877596645 OK ( 30.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gapw (101 of 264) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-1-4 (114 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681254E+03 OK ( 5.77 sec) O2-UKS-NMR-2.inp 0.681848E+03 OK ( 6.47 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 5.84 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.23 sec) O2-UKS-NMR-5.inp 0.681849E+03 OK ( 6.41 sec) O2-UKS-NMR-6.inp 0.681796E+03 OK ( 6.21 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 6.25 sec) O2-UKS-NMR-8.inp 0.681804E+03 OK ( 6.62 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 5.21 sec) O2-UKS-NMR-10.inp 0.681338E+03 OK ( 5.91 sec) O2-UKS-NMR-11.inp 0.681849E+03 OK ( 6.39 sec) O2-UKS-NMR-12.inp 0.681010E+03 OK ( 6.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nmr-uks-1 (98 of 264) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest-3-4 (115 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ot-1 H2O.inp -17.13993294347305 OK ( 0.96 sec) H2O-print.inp -17.13993294347304 OK ( 3.20 sec) H2O-OT-1.inp -17.13993288711863 OK ( 1.48 sec) H2O-OT-2.inp -17.13993271169253 OK ( 1.29 sec) H2O-OT-3.inp -17.14010565296122 OK ( 4.32 sec) H2O-OT-4.inp -17.13983663796184 OK ( 0.96 sec) H2O-OT-5.inp -17.14028120016575 OK ( 0.44 sec) H2O-OT-6.inp -17.14023441038940 OK ( 2.08 sec) H2-1.inp -0.81434928939889 OK ( 1.50 sec) H2-2.inp -0.80551808334122 OK ( 0.99 sec) H2-3.inp -0.81893458480540 OK ( 1.36 sec) Ar-14.inp -20.95260103651542 OK ( 0.27 sec) Ar-15.inp -20.94915328744441 OK ( 0.41 sec) Ar-16.inp -20.95260103651541 OK ( 0.26 sec) Ar-17.inp -20.94915310647809 OK ( 0.30 sec) Ar-18.inp -20.95260103651542 OK ( 0.27 sec) Ar-19.inp -20.94915329488926 OK ( 0.39 sec) Ar-20.inp -20.95260103651542 OK ( 0.27 sec) Ar-21.inp -20.94915329581158 OK ( 0.27 sec) H2O-7.inp -16.61131960956055 OK ( 0.40 sec) H2O-8.inp -16.81098263922691 OK ( 1.29 sec) H2O-9.inp -16.81101028393628 OK ( 0.81 sec) H2O-10.inp -16.81101154661030 OK ( 0.94 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 1.99 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 1.50 sec) H2O-OT-ASPC-3.inp -17.13994199189047 OK ( 2.28 sec) H2O-OT-ASPC-4.inp -17.13994198373828 OK ( 2.32 sec) H2O-OT-ASPC-5.inp -17.13993068768174 OK ( 1.23 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 1.16 sec) H2O-bs_input.inp -17.13993294347304 OK ( 1.18 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 2.28 sec) H2O-broyden-2.inp -17.16049547946140 OK ( 2.36 sec) H2O-inverse_up.inp -17.14017488222628 OK ( 1.90 sec) H2O-magnetic.inp 0.00000000 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ot-1 (103 of 264) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mp2-3 (116 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.50 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.15 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.10 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.33 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.54 sec) no-gapw-1.inp 0.243661E+04 OK ( 5.10 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.91 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.47 sec) no-gapw-4.inp 0.380131E+03 OK ( 4.60 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.55 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.65 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.65 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 4.45 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 4.55 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.27 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.91 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.50 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.25 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.03 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.55 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.53 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nmr-6 (102 of 264) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sccs-2 (117 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.47 sec) mol.inp -0.713831957463E+02 OK ( 21.01 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.25 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.27 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.03 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.04 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.16 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.45 sec) water_3_full.inp -12.8190719912 OK ( 0.82 sec) water_3_full_num.inp -12.8190719693 OK ( 0.70 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.65 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.81 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.90 sec) zwitt.inp -0.336338875788E+02 OK ( 3.62 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 7.53 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.39 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 6.16 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 9.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/SE/regtest (96 of 264) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dm-ls-scf-3 (118 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649567469 OK ( 3.59 sec) almo-no-deloc.inp -137.557304847844136 OK ( 3.53 sec) s-almo-no-deloc.inp -376.101217035250784 OK ( 5.60 sec) s-almo-no-deloc-odd-ne.inp -115.255611340437468 OK ( 5.76 sec) FH-chain.inp -98.108319996508939 OK ( 3.85 sec) ion-pair.inp -115.006279639493954 OK ( 39.05 sec) LiF.inp -127.539319485670958 OK ( 11.96 sec) zero-electron-frag.inp -98.728605260076591 OK ( 7.12 sec) matrix-iterate.inp -127.379124535159917 OK ( 15.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-almo-2 (93 of 264) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hole-funct (119 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-kind ch2o_1.inp -22.56644338703065 OK ( 0.56 sec) ch2o_2.inp -22.56644338703065 OK ( 0.49 sec) ch2o_3.inp -59.93603129436782 OK ( 0.55 sec) ch2o_4.inp -59.93603129436781 OK ( 0.56 sec) ch2o_5.inp -22.56644338703066 OK ( 0.62 sec) ch2o_6.inp -59.93603129436781 OK ( 0.55 sec) ch2o_7.inp -22.56644338703068 OK ( 0.54 sec) ch2o_8.inp -22.56644338703065 OK ( 0.60 sec) ch2o_9.inp -22.56644338703068 OK ( 0.41 sec) H2_upf.inp -1.13501862923345 OK ( 8.12 sec) H2O_upf.inp -17.11482921299203 OK ( 11.55 sec) CH2O_upf.inp -22.74203963671810 OK ( 15.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-kind (108 of 264) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/MC/regtest (120 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005870 OK ( 6.25 sec) H2_dist_0.9_pao.inp -1.153696829899646 OK ( 6.18 sec) H2_dist_1.2_pao.inp -1.105593015895883 OK ( 5.79 sec) H2_dist_0.9_GP.inp -1.153605590905924 OK ( 0.67 sec) H2_dist_0.9_NN.inp -1.153602373737296 OK ( 2.77 sec) H2_dist_0.9_LAZY.inp -1.153510619360582 OK ( 0.71 sec) H2_GP_pot_checkforces.inp - OK ( 4.02 sec) H2_GP_overlap_checkforces.inp - OK ( 3.77 sec) H2_GP_r12_checkforces.inp - OK ( 3.76 sec) H2_LAZY_checkforces.inp - OK ( 4.42 sec) H2_NN_r12_checkforces.inp - OK ( 6.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-pao-4 (107 of 264) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest-3-2 (121 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.43 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 12.23 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 2.24 sec) H2O_md_polar.inp 0.635494006655 OK ( 22.75 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.21 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.23 sec) h2o_LRraman_LRI.inp 0.004262347385 OK ( 2.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-polar (109 of 264) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-bs (122 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049702956 OK ( 12.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sccs-2 (117 of 264) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dft-filtermat (123 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488247082 OK ( 2.61 sec) ZrF2-PM6.inp -986.05934590961499 OK ( 0.66 sec) Hg_cat.inp -17.60873200000000 OK ( 0.12 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec) Fe2.inp -841.18110698087821 OK ( 0.19 sec) FeC.inp -545.05816363206463 OK ( 0.12 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.20 sec) FeH_7cat.inp -144.32569270051400 OK ( 0.15 sec) FeH_8cat.inp -46.77363824958221 OK ( 0.14 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.04 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348173 OK ( 2.23 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488247082 OK ( 2.23 sec) CH3Cl2.inp -675.24590158166973 OK ( 1.21 sec) c2h5cl.inp -567.95662868872841 OK ( 10.80 sec) sio2.inp -655.26147156432012 OK ( 3.83 sec) stp1.inp -1789.84713338782581 OK ( 0.14 sec) stp2.inp -1866.80999960499935 OK ( 0.24 sec) stp3.inp -1830.57737362865350 OK ( 0.24 sec) stp4.inp -1855.59205973407438 OK ( 0.20 sec) stp6.inp -1789.84713338782581 OK ( 0.20 sec) scan_zn_1w_cp2k.inp -282.31129947389400 OK ( 2.04 sec) zn_1w_debug.inp -329.29454943655401 OK ( 10.23 sec) H2O-32.inp -10178.11028409491155 OK ( 4.96 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983725 OK ( 0.27 sec) 2h2o_disp1.inp -649.05174548613763 OK ( 0.16 sec) 2h2o_disp2.inp -649.05174548613763 OK ( 0.16 sec) 2h2o_disp3.inp -649.14047694571320 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest-2-2 (104 of 264) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nmr-4 (124 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gapw-1 CO.inp -110.24233125201471 OK ( 0.23 sec) CO_xastphh.inp -100.25171072116630 OK ( 0.50 sec) CO_xastphh_r.inp -90.51322995242319 OK ( 1.22 sec) CO_xastpfh.inp -79.09997117400187 OK ( 1.55 sec) CH3SH_xastpfh_overlap.inp -430.51912534155144 OK ( 12.78 sec) CH3SH_xastpfh_list.inp -430.51907934798254 OK ( 4.02 sec) c8_pmix_gapw_all.inp -302.63376739633429 OK ( 6.40 sec) c8_pmix_gapw_all_xashh.inp -297.77088288765657 OK ( 5.43 sec) c8_broy_gapw_all.inp -303.76231051465811 OK ( 1.67 sec) c8_broy_gapw_all_xashh.inp -296.95066303780237 OK ( 11.97 sec) CO_xastpfh_gsot.inp -79.09997113686497 OK ( 2.22 sec) CO_xastpflex.inp -104.77564814878659 OK ( 4.84 sec) CO_xastpflex_c0.3l0.7.inp -96.35045102406910 OK ( 0.96 sec) CO_xastpflex_c0.3.inp -96.24333752598427 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gapw-1 (105 of 264) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-7 (125 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276399 OK ( 7.66 sec) CH3_GPW.inp -7.299545357478566 OK ( 12.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mp2-3 (116 of 264) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725438321 OK ( 7.16 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265901 OK ( 8.55 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 18.14 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 16.49 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 1.69 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467314 OK ( 1.68 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 5.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ps-implicit-1-1 (106 of 264) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-pol (126 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-6 (127 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-almo-1 almo-x.inp -137.653122943851088 OK ( 3.22 sec) almo-guess.inp -137.653042892989589 OK ( 7.51 sec) almo-scf.inp -137.652214083398377 OK ( 8.42 sec) almo-d.inp -85.963944793078497 OK ( 12.09 sec) almo-fullx.inp -137.653899517159829 OK ( 4.03 sec) almo-fullx-then-scf.inp -137.653043387279268 OK ( 5.53 sec) almo-then-wannier.inp -137.653091045566214 OK ( 3.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-almo-1 (113 of 264) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ps-implicit-1-2 (128 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931273 OK ( 4.26 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832585 OK ( 4.31 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 1.01 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057247 OK ( 0.98 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241284 OK ( 0.31 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729320 OK ( 1.60 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 0.89 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835269 OK ( 4.82 sec) CH_GV09_1.0.inp -4.43307760725196 OK ( 8.37 sec) H2O_GV09_1.0.inp -13.36025091212544 OK ( 9.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hole-funct (119 of 264) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest-2-1 (129 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.69 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.52 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.29 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.77 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.59 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.58 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.28 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.96 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.71 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.92 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.81 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.71 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.94 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.95 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 10.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nmr-1 (111 of 264) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dft-vdw-corr-2 (130 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668862619 OK ( 6.34 sec) Al2O3.inp -202.455703790513326 OK ( 5.64 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.29 sec) Co_complex.inp -134.129933980909300 OK ( 1.26 sec) N3_rp_md.inp -270.165560049589772 OK ( 10.64 sec) N3_dp_md.inp -270.165693708850995 OK ( 10.40 sec) N3_rp_dp_md.inp -270.165612978409001 OK ( 10.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest-3-4 (115 of 264) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sparsity (131 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 13.53 sec) JAC_us.inp -0.123302841454E+03 OK ( 19.62 sec) JAC_gen.inp -0.125331681881E+03 OK ( 18.49 sec) arginine.inp 0.109450724370E+00 OK ( 0.34 sec) arginine0.inp 0.115267385339E+00 OK ( 0.28 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.25 sec) water_reord.inp 0.183700943310E-02 OK ( 1.26 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.36 sec) liquid.inp -0.857747949868E+02 OK ( 1.48 sec) wat125.inp -0.201482786158E+01 OK ( 0.58 sec) wat125_Tanneal.inp 125.766658 OK ( 0.49 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.49 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.94 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.12 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.08 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.26 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.29 sec) acn-2.inp - OK ( 1.04 sec) H2OFe-5_75-2.inp - OK ( 0.55 sec) I3.inp 0.130398739829E+02 OK ( 0.21 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-5 (110 of 264) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-admm-2 (132 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833914928 OK ( 8.33 sec) cu2cl6_m3_std.inp -169.43148332562905 OK ( 8.15 sec) cu2cl6_m1_clp6cud9.inp -183.98920658860112 OK ( 8.39 sec) cu2cl6_m3_clp6cud9.inp -183.76051965975577 OK ( 7.73 sec) o2.inp -31.67129696553460 OK ( 9.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-bs (122 of 264) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-double-hybrid-2 (133 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641292572 OK ( 7.46 sec) Si_bulk8-2.inp -31.297821641292419 OK ( 8.19 sec) Si_bulk8-3.inp -31.297821641267110 OK ( 7.95 sec) Si_bulk8-4.inp -31.297821641263841 OK ( 8.53 sec) Si_bulk8-5.inp -31.297821641792101 OK ( 8.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dft-filtermat (123 of 264) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest (134 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167798 OK ( 0.30 sec) N3-2.inp -29.65932125324873 OK ( 1.57 sec) N3-3.inp -29.49104040750317 OK ( 1.83 sec) N3-4.inp -29.21393266857940 OK ( 1.58 sec) N3-5.inp -29.50636857423387 OK ( 3.58 sec) N3-6.inp -29.47155900825024 OK ( 1.92 sec) N3-7.inp -29.34245996464531 OK ( 2.57 sec) N3-8.inp -27.49588880549531 OK ( 1.81 sec) N3-9.inp -29.51855238483924 OK ( 1.60 sec) N3-10.inp -29.76885496565920 OK ( 1.05 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 0.55 sec) H2O-sic-ad-2.inp -16.19211475613392 OK ( 0.71 sec) H-1.inp -0.48747822927140 OK ( 0.32 sec) H-2.inp -0.48747588716604 OK ( 0.23 sec) H2O-1.inp -15.42239209735921 OK ( 0.22 sec) H2O.inp -17.16150637179175 OK ( 1.24 sec) H2O-dist-1.inp -34.28553811389266 OK ( 0.66 sec) H2O-dist-2.inp -34.28553811389267 OK ( 0.65 sec) H2O-dist-3.inp -34.28553811389267 OK ( 0.59 sec) H2O-dist-4.inp -34.28553811389267 OK ( 0.49 sec) H2O-dist-8.inp -33.47012389900990 OK ( 0.27 sec) H2_trip.inp -0.71619563505473 OK ( 0.71 sec) C-sic-1.inp -5.25260234791282 OK ( 1.52 sec) C-sic-2.inp -5.28420620593517 OK ( 0.78 sec) C_ot.inp -5.33746454516257 OK ( 0.46 sec) C_fermi.inp -5.34109284627947 OK ( 0.43 sec) Al_fermi.inp -8.17296838715155 OK ( 2.19 sec) H2O-plan-2.inp - OK ( 2.09 sec) H2O-plan-3.inp - OK ( 19.67 sec) H2O-broy.inp -15.92280592863548 OK ( 0.52 sec) H2O-dist-17.inp -33.47012389900990 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ot-2 (112 of 264) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dm-ls-scf-1 (135 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400324 OK ( 3.74 sec) si8_broy_kry.inp -31.06534449811274 OK ( 5.68 sec) si8_broy_kry_r.inp -31.06537126808291 OK ( 10.76 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 3.79 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 3.76 sec) si8_broy_lsd.inp -31.14863007679917 OK ( 6.91 sec) md-01.inp -0.116386167908E+01 OK ( 5.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-7 (125 of 264) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-admm-dm (136 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.92 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 4.27 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106130 OK ( 2.73 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.57 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.89 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345762 OK ( 2.44 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 2.32 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.74 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 3.91 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.75 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.40 sec) multipole_ch_dip.dbg_st.inp 0.000000013959 OK ( 2.15 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036256 OK ( 1.42 sec) multipole_ch_qu.dbg_st.inp 0.000000051375 OK ( 1.18 sec) multipole_charge.dbg_st.inp 0.000000001738 OK ( 0.29 sec) multipole_dip_qu.dbg_st.inp 0.000000032580 OK ( 0.93 sec) multipole_dipole.dbg_st.inp 0.000000010657 OK ( 2.00 sec) multipole_quadrupole.dbg_st.inp 0.000000057908 OK ( 1.91 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.19 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.44 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.76 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.78 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.57 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.54 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.07 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.68 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 4.09 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-1-4 (114 of 264) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-md-extrap (137 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.75 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.61 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.28 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 5.38 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.64 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.50 sec) no_list-1.inp 0.111932E+04 OK ( 3.67 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.29 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 5.88 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.27 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.61 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.37 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 6.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nmr-4 (124 of 264) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-double-hybrid-3 (138 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508725 OK ( 4.60 sec) H2O_DSD-BLYP.inp -76.311305833143152 OK ( 4.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-double-hybrid-2 (133 of 264) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ps-implicit-2-3 (139 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743445 OK ( 2.39 sec) H2O-3.inp -23.374149178307924 OK ( 7.24 sec) N3-rp_colvar.inp -270.215634431172816 OK ( 8.89 sec) Periclase.inp -44.998481897026522 OK ( 2.60 sec) Periclase_2.inp -42.823082229037482 OK ( 6.64 sec) H2O-MNDO-KDSOd.inp -351.37908064005387 OK ( 2.76 sec) LM-KSDO.inp -5270.28169316245658 OK ( 4.40 sec) LM-KSDO-D.inp -5270.37710158077516 OK ( 6.41 sec) SiO2.inp -2190.75485603265452 OK ( 10.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest-3-2 (121 of 264) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-2-2 (140 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320608 OK ( 4.15 sec) CH3_B2PLYP_allelec.inp -39.834792818663480 OK ( 9.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-double-hybrid-3 (138 of 264) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-epr-1 (141 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.07 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 18.32 sec) deca_cg.inp -0.710872118265616 OK ( 0.47 sec) deca_sc.inp -0.252779471272460 OK ( 0.65 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.06 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.09 sec) nacl_cg.inp -160.303854183949824 OK ( 3.62 sec) nacl_sc.inp -160.303854183861347 OK ( 4.28 sec) quartz_cg.inp 0.110910625643E+02 OK ( 14.67 sec) quartz_sc.inp 0.110910625668E+02 OK ( 12.37 sec) flibe.inp -0.117512040363E+01 OK ( 0.15 sec) fli_small1.inp 1.310083443876858 OK ( 0.03 sec) fli_small2.inp -0.280532103030175 OK ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-pol (126 of 264) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-4 (142 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.55 sec) MC_QS_restart.inp -51.34909000 OK ( 3.01 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.22 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.49 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.48 sec) canonical.inp 0.55333815 OK ( 0.18 sec) canonical_bias.inp 0.38566238 OK ( 0.62 sec) virial.inp -.723498E+03 OK ( 0.72 sec) hmc.inp -2.49775342 OK ( 19.25 sec) MC_QS_cluster.inp -123.50714373283502 OK ( 39.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/MC/regtest (120 of 264) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-3 (143 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587663 OK ( 1.16 sec) Ar-ref-2.inp -42.09263109461516 OK ( 1.13 sec) Ar-ref-3.inp -42.11488990470017 OK ( 7.98 sec) Ar-ref-4.inp -42.28547136845749 OK ( 10.01 sec) Ar-ref-5.inp -42.11488990470014 OK ( 3.98 sec) Ar-ref-6.inp -42.28547136845756 OK ( 4.50 sec) Ar-ref-7.inp -42.28547136845755 OK ( 4.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sparsity (131 of 264) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hybrid-3 (144 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.36 sec) H2O-32-dftb-ls-8.inp -65.156509052448357 OK ( 0.32 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.24 sec) H2_curvy-1.inp -27.808687287777051 OK ( 2.10 sec) H2_curvy-2.inp -27.808687287777044 OK ( 5.33 sec) H2_curvy-3.inp -27.808687287777044 OK ( 1.85 sec) H2O-chebyshev-01.inp -32.574187281046832 OK ( 1.06 sec) H2O-ewindow-01.inp -17.178459065026122 OK ( 7.29 sec) H2O-dft-ecube.inp -51.496123149381447 OK ( 4.88 sec) H2O-dipole.inp 0.48621123 OK ( 3.84 sec) H2O-restart-write.inp -51.496123149381447 OK ( 3.28 sec) H2O-restart-read.inp -51.496123418414115 OK ( 1.71 sec) H2O-restart-read-curvy.inp -51.496124073690822 OK ( 2.31 sec) H2O-curvy-prop.inp -17.163926787927796 OK ( 4.02 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.31 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.38 sec) ch4_DIIS-TRS4.inp -7.995026750654221 OK ( 0.76 sec) cho_DIIS-TRS4.inp -22.137028020221518 OK ( 1.17 sec) C_TRS4.inp -5.308624644495440 OK ( 33.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dm-ls-scf-3 (118 of 264) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-excl-R (145 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.49 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.33 sec) JAC_distr.inp -0.123353543684E+03 OK ( 22.63 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.50 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.13 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.96 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.58 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 2.71 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.64 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.23 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.13 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.83 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.85 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.53 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.07 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.20 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.38 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.28 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.26 sec) cubane_15.inp 0.1143720633 OK ( 0.64 sec) cubane_0.inp 0.1143720633 OK ( 0.58 sec) cf_genpot_debug.inp - OK ( 0.23 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.20 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.44 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.79 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.11 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.11 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.06 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.64 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.60 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.56 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.52 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-6 (127 of 264) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-3 (146 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.04 sec) c2h4.inp -311.78373390456744 OK ( 0.05 sec) ch2o.inp -475.58698781898659 OK ( 0.09 sec) ch4.inp -180.05471494670996 OK ( 0.04 sec) ch4-restart.inp -180.05471494670999 OK ( 0.03 sec) h2o.inp -348.56201315272017 OK ( 0.22 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.36 sec) h2op.inp -325.35457974557704 OK ( 0.07 sec) hcn.inp -346.49686119222844 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.20 sec) nh4.inp -256.98965446201572 OK ( 0.12 sec) st.inp -2068.33296097919447 OK ( 0.84 sec) ch4-ot.inp -180.05385433112980 OK ( 0.28 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 4.86 sec) O-ROKS.inp -316.09951999999998 OK ( 0.02 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.34 sec) NO2-ROKS.inp -746.41195758854064 OK ( 0.31 sec) hf_z.inp -499.28113628477740 OK ( 0.24 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.65 sec) H2O-PDDG.inp -327.87747718063758 OK ( 0.04 sec) b2h6_pm6.inp -191.26932146375449 OK ( 0.25 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.20 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.20 sec) md.inp -233.396761017508879 OK ( 2.73 sec) O2-ROKS-PM6.inp -580.14588779285623 OK ( 0.43 sec) hcl.inp -279.22122951626682 OK ( 3.40 sec) hcl_ot.inp -279.22471953337174 OK ( 10.79 sec) hcl_z.inp -279.21403016786422 OK ( 3.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest-2-1 (129 of 264) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-excl-G (147 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797544 OK ( 7.93 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672460 OK ( 9.00 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 10.82 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 1.74 sec) Ar_neumann.inp -21.07453252008565 OK ( 23.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ps-implicit-1-2 (128 of 264) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/ATOM/regtest-2 (148 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287973 OK ( 5.23 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371464 OK ( 7.27 sec) CH3-BP-CAUCHY.inp -7.36936246287973 OK ( 6.59 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371464 OK ( 7.87 sec) CH4-BP-MO_DIAG.inp -8.07859057522748 OK ( 3.80 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522749 OK ( 4.04 sec) CH4-BP-NONE.inp -8.07630758920430 OK ( 3.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-admm-2 (132 of 264) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-lrigpw (149 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523574 OK ( 6.85 sec) CH3-BP-NONE_DM.inp -7.36784986947970 OK ( 6.40 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149080 OK ( 7.32 sec) CH4-BP-NONE_DM.inp -8.07630758920449 OK ( 3.81 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364825 OK ( 3.88 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825143 OK ( 3.43 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 4.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-admm-dm (136 of 264) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-lrigpw-2 (150 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041138 OK ( 1.30 sec) H2-big-2.inp -27.808422055528268 OK ( 1.19 sec) H2-big-3.inp -27.808586398678830 OK ( 1.33 sec) H2-big-4.inp -27.808505168773820 OK ( 1.34 sec) H2-big-5.inp -18.233645147453597 OK ( 0.70 sec) H2-big-6.inp -18.233645147453597 OK ( 0.61 sec) H2-big-7.inp -27.808422055041138 OK ( 2.21 sec) H2-big-8.inp -27.808422055041138 OK ( 2.52 sec) H2-big-9.inp -27.808395635731472 OK ( 1.34 sec) H2-big-10.inp -27.861568935578720 OK ( 5.55 sec) H2-big-11.inp -27.861590152153010 OK ( 10.53 sec) H2-big-12.inp -27.808422055041138 OK ( 1.36 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.23 sec) H2-big-nimages.inp -27.808422055041142 OK ( 1.30 sec) H2O-32-dftb-ls-2.inp -32.574187281046832 OK ( 0.26 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.06 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dm-ls-scf-1 (135 of 264) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-admm-3 (151 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021756 OK ( 1.33 sec) extrap-2.inp -34.29743946996329 OK ( 1.36 sec) extrap-3.inp -34.29743946992826 OK ( 1.36 sec) extrap-4.inp -23.96820620700137 OK ( 1.76 sec) extrap-5.inp -34.29743946992825 OK ( 1.39 sec) extrap-6.inp -34.29743970376204 OK ( 1.34 sec) extrap-7.inp -24.76638357918678 OK ( 1.59 sec) extrap-8.inp -34.29743792263584 OK ( 1.26 sec) extrap-9.inp -34.29743942804506 OK ( 1.85 sec) extrap-10.inp -34.29743946992826 OK ( 1.43 sec) extrap-1-far.inp -34.03789069166127 OK ( 1.21 sec) extrap-2-far.inp -34.03789067208659 OK ( 1.20 sec) extrap-3-far.inp -34.03789067213827 OK ( 1.30 sec) extrap-4-far.inp -34.03789067214589 OK ( 1.36 sec) extrap-5-far.inp -34.03789067213826 OK ( 1.30 sec) extrap-6-far.inp -34.03789055570319 OK ( 1.25 sec) extrap-7-far.inp -34.03789064672530 OK ( 1.53 sec) extrap-8-far.inp -34.03789067213742 OK ( 1.30 sec) extrap-9-far.inp -34.03789088339509 OK ( 1.70 sec) extrap-10-far.inp -34.03789067213825 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-md-extrap (137 of 264) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gw-cubic (152 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134670 OK ( 27.67 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041642 OK ( 12.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ps-implicit-2-3 (139 of 264) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-double-hybrid-1 (153 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842985 OK ( 3.80 sec) H2O-meta.inp -17.16168353866058 OK ( 3.81 sec) H2O-meta_res0.inp -17.16173774136891 OK ( 1.82 sec) H2O-meta_res1.inp -17.16200759021130 OK ( 1.14 sec) H2O-meta_res2.inp -17.16019189141385 OK ( 2.71 sec) H2O-meta_res3.inp -17.16211383662709 OK ( 2.52 sec) H2O-tpss.inp -34.47564039700952 OK ( 1.82 sec) H2O-tpss_new.inp -34.47564039700950 OK ( 1.89 sec) farming.inp - OK ( 5.08 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 3.95 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.33 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-2-2 (140 of 264) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mp2-4 (154 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.05 sec) c2h4.inp -311.78373390456744 OK ( 0.05 sec) ch2o.inp -475.58698781898784 OK ( 0.09 sec) ch4.inp -180.05471494670996 OK ( 0.05 sec) ch4-restart.inp -180.05471494670999 OK ( 0.03 sec) h2o.inp -348.56201315272023 OK ( 0.18 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.33 sec) h2op.inp -325.35457974557704 OK ( 0.06 sec) hcn.inp -346.49686119222844 OK ( 0.06 sec) hf.inp -499.98506659307856 OK ( 0.18 sec) nh4.inp -256.98965446201538 OK ( 0.12 sec) st.inp -2068.33296096224421 OK ( 0.86 sec) ch4-ot.inp -180.05385433112980 OK ( 0.28 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 5.10 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509830 OK ( 0.35 sec) NO2-ROKS.inp -746.41195754912155 OK ( 0.37 sec) c2h4_rm1.inp -306.76506723638988 OK ( 0.07 sec) h2op_2.inp -329.25843416726804 OK ( 0.88 sec) h2po4.inp -2630.34613336722123 OK ( 3.25 sec) geom.inp -5484.98115383716959 OK ( 4.86 sec) b2h6_pm6.inp -191.26932146375560 OK ( 0.23 sec) ch2o_pm6.inp -440.23051289700925 OK ( 0.21 sec) hcn_pm6.inp -314.52868313880896 OK ( 0.20 sec) H2O-MNDOD.inp -351.41062850631874 OK ( 0.35 sec) hcl.inp -277.98253318495546 OK ( 0.08 sec) brcl.inp -421.70439235613452 OK ( 0.07 sec) sih_x.inp -96.26092844300446 OK ( 0.07 sec) sih_y.inp -96.26092844300442 OK ( 0.07 sec) tio.inp -349.24954119989445 OK ( 0.09 sec) tio_noheader.inp -349.24954119989445 OK ( 0.08 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.05 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.05 sec) h2o_gks.inp -312.50238362395930 OK ( 0.04 sec) h2o_gks_p.inp -312.50255232278158 OK ( 1.12 sec) h2o_gks_e.inp -312.28506268669184 OK ( 0.74 sec) ice-ewald-mol.inp -2502.02061965270195 OK ( 0.56 sec) ice-ewald-nomol.inp -2502.02061965270195 OK ( 0.63 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.56 sec) dimer_atprop.inp -697.08211512090963 OK ( 0.97 sec) h2o_vib.inp 1922.908930 OK ( 4.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest (134 of 264) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sym-3 (155 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.11 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.79 sec) dftd3_t6.inp -84.2986351038 OK ( 3.76 sec) dftd3_t7.inp -84.2986244998 OK ( 4.25 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.87 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.26 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.70 sec) dftd3_t11.inp -84.2986400085 OK ( 3.61 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.16 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.69 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.58 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.52 sec) dftd3_t16.inp -2.42360772711E-02 OK ( 2.64 sec) argon-vdW-DF1.inp -85.04054534692067 OK ( 1.27 sec) argon-vdW-DF2.inp -85.20254545254816 OK ( 1.47 sec) argon-vdW-DF-cx.inp -84.54205188165712 OK ( 1.27 sec) argon-vdW-DF1-C09.inp -84.50117957603223 OK ( 1.19 sec) argon-vdW-DF-optB88.inp -84.83650261177321 OK ( 2.17 sec) argon-vdW-DF-optPBE.inp -84.83934531955796 OK ( 2.08 sec) argon-vdW-DF2-b86r.inp -84.62927314675834 OK ( 1.19 sec) argon-vdW-DF-cx0p.inp -42.30332492815188 OK ( 5.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dft-vdw-corr-2 (130 of 264) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-6-4 (156 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346223231639 OK ( 8.16 sec) H2O_B2PLYP.inp -76.294872753305555 OK ( 4.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-double-hybrid-1 (153 of 264) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/LIBTEST (157 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223383 OK ( 5.11 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401851 OK ( 2.76 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312665 OK ( 2.44 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702202 OK ( 6.16 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245492450 OK ( 2.22 sec) Li-hybrid-MCY3.inp -7.46323602712947 OK ( 8.78 sec) Ne-hybrid-MCY3.inp -128.86159937474847 OK ( 3.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hybrid-3 (144 of 264) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/LIBTEST/libvori (158 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.52 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.23 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.57 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 6.59 sec) H2Om.inp -75.90112324269244 OK ( 5.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-epr-1 (141 of 264) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/LIBTEST/libbqb (159 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137044 OK ( 0.68 sec) C4H10-qmmm-gauss-1.inp -27.99615935897711 OK ( 0.49 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.64 sec) C4H10-qmmm-gauss-3.inp -16.28646466174785 OK ( 1.05 sec) C4H10-qmmm-gauss-4.inp -14.20640099562942 OK ( 1.03 sec) C4H10-qmmm-gauss-5.inp -14.20640099562943 OK ( 1.07 sec) C4H10-qmmm-gauss-6.inp -14.20640099562939 OK ( 1.25 sec) C4H10-qmmm-gauss-7.inp -14.93841856836987 OK ( 1.27 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.59 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.80 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.51 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.43 sec) sio2-qmmm-gauss-1.inp -487.25602648630138 OK ( 1.52 sec) sio2-qmmm-gauss-2.inp -487.31898448582228 OK ( 1.64 sec) sio2-qmmm-gauss-3.inp -488.02714102063823 OK ( 0.78 sec) constr.inp -28.2314151411 OK ( 2.84 sec) C4H10-qmmm-gauss-12.inp -14.20640099562923 OK ( 1.17 sec) constr_hb_mm.inp -30.72831524249526 OK ( 2.22 sec) constr_hb_qm.inp -30.55019251858204 OK ( 2.28 sec) water_3_dist.inp -0.171314409828E+02 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-3 (146 of 264) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-5-vib (160 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 0.99 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.72 sec) nh3-meta-ref.inp - OK ( 0.45 sec) nh3-meta-ref2.inp - OK ( 0.13 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.63 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.69 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.88 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.76 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.69 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.73 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.12 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.07 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.22 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.20 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.28 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.19 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.09 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.19 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.29 sec) loop.inp -0.110975214201E+01 OK ( 0.51 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.17 sec) cyhex.inp 0.334467445119E-01 OK ( 0.12 sec) cycbut.inp 0.146699955633E+00 OK ( 0.22 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.13 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.12 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.05 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 ( 1.15 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.26 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.30 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.26 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.23 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.24 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.60 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.78 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.20 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.10 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.48 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.62 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 0.76 sec) nh3-meta-walks_2r.inp 0.146633526521E-01 OK ( 0.59 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.18 sec) lewis.inp -25.423499443424976 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-4 (142 of 264) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hfx-stress (161 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.14 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.39 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.24 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.74 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.24 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.32 sec) al2o3.inp -0.281494799779E+03 OK ( 0.92 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.33 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.47 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.32 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.41 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.36 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.24 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.35 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.31 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.87 sec) NaCl.inp -0.754271873807E+02 OK ( 0.57 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.52 sec) water_2_TS.inp -0.0007023080 OK ( 3.04 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.24 sec) argon.inp -0.0001787063 OK ( 2.47 sec) 2d_pot.inp -0.3565450054 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.45 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.45 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.06 sec) agpt.inp -0.292077327941E+01 OK ( 0.66 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.17 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-3 (143 of 264) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-admm-1 (162 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463651 OK ( 9.37 sec) H2O_ADMM_MP2.inp -17.098151921348133 OK ( 12.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mp2-4 (154 of 264) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sym-4 (163 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.15 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.17 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362744 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-excl-R (145 of 264) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sym-2 (164 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.16 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.13 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.10 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-excl-G (147 of 264) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gapw-3 (165 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.28 sec) He_1.inp -1.399307796698 OK ( 0.04 sec) He_2.inp -1.336212351224 OK ( 0.04 sec) He_3.inp -1.416270865184 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.02 sec) F_1.inp -24.171954774816 OK ( 0.07 sec) F_2.inp -24.171954774816 OK ( 0.09 sec) F_3.inp -24.171954774816 OK ( 0.09 sec) F_4.inp -23.517790822115 OK ( 0.07 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868752 OK ( 5.56 sec) Ru.inp -15.9518066199 OK ( 2.11 sec) Ru_basis.inp -15.951806619855 OK ( 0.05 sec) Ru_conf.inp -15.9897774741 OK ( 4.43 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 ( 0.07 sec) atom_5.inp -0.462506882641 OK ( 0.06 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.04 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 ( 0.01 sec) slater_2.inp -24.243036046113 OK ( 0.23 sec) slater_3.inp -2.838751324071 OK ( 0.02 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0627537626 OK ( 0.15 sec) slater_7.inp -2.8616551305 OK ( 1.30 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.25 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766750971 OK ( 3.13 sec) C.inp -37.799871796427 OK ( 0.26 sec) C_ADMM.inp -37.758721798836 OK ( 0.26 sec) C_tpss.inp -37.801438870459 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/ATOM/regtest-2 (148 of 264) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sym-5 (166 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664177 OK ( 1.47 sec) c8_broy.inp -43.77621008751402 OK ( 1.77 sec) c8_broy_gop.inp -44.22132785401277 OK ( 3.82 sec) c8_broy_gapw.inp -41.31719460954748 OK ( 2.73 sec) c8_broy_gapw_gop.inp -41.82739236901077 OK ( 6.14 sec) Ne_nlcc_md.inp -70.15254024270342 OK ( 4.06 sec) c8_broy_elpa.inp -43.77621008751474 OK ( 1.82 sec) Ne_GAPW_nlcc_md.inp -70.17028025545595 OK ( 4.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-6-4 (156 of 264) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ri-laplace-mp2 (167 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198516 OK ( 4.16 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522747 OK ( 3.92 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105874 OK ( 3.71 sec) CH4-BP-CAUCHY.inp -8.07859057522747 OK ( 3.58 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105874 OK ( 4.12 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 4.55 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003346934 OK ( 4.42 sec) admm_dbcsr_thread_dist.inp -217.92582068613078 OK ( 10.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-admm-3 (151 of 264) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sym-1 (168 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.06 sec) c_27_Cementite.inp - OK ( 0.07 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.07 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.05 sec) c_27_CuSbS2.inp - OK ( 0.05 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.04 sec) c_27_FeB.inp - OK ( 0.08 sec) c_27_FeS2.inp - OK ( 0.05 sec) c_27_Ga3Pt5.inp - OK ( 0.06 sec) c_27_GeS.inp - OK ( 0.05 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.07 sec) c_27_MgB2C2.inp - OK ( 0.23 sec) c_27_MgB4.inp - OK ( 0.14 sec) c_27_MnP.inp - OK ( 0.06 sec) c_27_MoPt2.inp - OK ( 0.03 sec) c_27_PbCl2.inp - OK ( 0.05 sec) c_27_PtSn4.inp - OK ( 0.05 sec) c_27_ReSi2.inp - OK ( 0.03 sec) c_27_Sb2O3.inp - OK ( 0.08 sec) c_27_Sb2S3.inp - OK ( 0.08 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.03 sec) c_27_TiO2.inp - OK ( 0.15 sec) c_27_TiS2.inp - OK ( 0.04 sec) c_27_TlF.inp - OK ( 0.03 sec) c_28_aHg.inp - OK ( 0.02 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.07 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.03 sec) c_28_Ga4Ni.inp - OK ( 0.08 sec) c_28_NH3.inp - OK ( 0.10 sec) c_28_NiSSb.inp - OK ( 0.05 sec) c_29_Al12W.inp - OK ( 0.07 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.29 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.08 sec) c_2_aPu.inp - OK ( 0.11 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.12 sec) c_31_AsCu3S4.inp - OK ( 0.05 sec) c_31_C3Pu2.inp - OK ( 0.11 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.09 sec) c_31_Fe4C.inp - OK ( 0.03 sec) c_31_MgAgAs.inp - OK ( 0.07 sec) c_31_MgSnCu4.inp - OK ( 0.08 sec) c_31_SiF4.inp - OK ( 0.05 sec) c_31_sulvanite.inp - OK ( 0.03 sec) c_31_zincblende.inp - OK ( 0.07 sec) c_32_Ag2O.inp - OK ( 0.05 sec) c_32_aPo.inp - OK ( 0.03 sec) c_32_aReO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sym-3 (155 of 264) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-rpa-cubic-scaling (169 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/LIBTEST/libvori test_01.inp - OK ( 10.97 sec) test_02.inp - OK ( 18.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/LIBTEST/libvori (158 of 264) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-4-3 (170 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731287869 OK ( 8.85 sec) H2_tz2p_lri_diag.inp -1.05776908393290 OK ( 2.79 sec) H2_tz2p_lri_ot.inp -1.10263848159787 OK ( 2.89 sec) O2_opt_lribas.inp 0.0001055025 OK ( 4.04 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 2.99 sec) O2_debug_ints.inp - OK ( 2.18 sec) H2O_lri_stress.inp -17.14960221355785 OK ( 2.31 sec) H2O_lri_inv_autoselect.inp -17.14529622380564 OK ( 0.97 sec) H2O_lri_shg.inp -10.25090613732517 OK ( 1.35 sec) H2O_lri_molopt.inp -17.16069000295627 OK ( 10.76 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-lrigpw (149 of 264) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-1-2 (171 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/LIBTEST/libbqb test_01.inp - OK ( 34.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/LIBTEST/libbqb (159 of 264) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-1-3 (172 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679351E+00 OK ( 11.17 sec) ch3.inp 2.83902802056E+01 OK ( 4.76 sec) ch4-admm.inp -7.10695138143E+00 OK ( 8.70 sec) h2o.inp 1.26297506381E+01 OK ( 3.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hfx-stress (161 of 264) done in 32.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.16 sec) wat_freq_norot.inp 1736.710173 OK ( 0.17 sec) wat_freq_freeze.inp -37.593284 OK ( 0.10 sec) wat_mode_sel.inp - OK ( 0.08 sec) wat_mode_sel_range.inp - OK ( 0.08 sec) wat_md_vib_init.inp 165.643771 OK ( 0.09 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.35 sec) N3dye_geoopt.inp 0.5616272352 OK ( 15.69 sec) N3dye_vib_bfgs.inp 1503.832267 OK ( 3.37 sec) N3dye_vib_bfgs2.inp 1721.151820 OK ( 1.24 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.47 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.20 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.24 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.22 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-5-vib (160 of 264) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-rtp-2 (173 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-6-3 (174 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gapw-3 CO.inp -113.27555193628895 OK ( 3.39 sec) CO_xastpxhh.inp -103.60211898340891 OK ( 7.55 sec) CO_xastpval.inp -113.27555193676125 OK ( 0.70 sec) CO_xastpxhh_loclist.inp -89.94440214361455 OK ( 1.24 sec) CO_xes_core1homo0.inp -112.77416154443733 OK ( 3.18 sec) CO_xes_core0.5.inp -103.51266887220307 OK ( 6.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gapw-3 (165 of 264) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-15 (175 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483267 OK ( 7.45 sec) RI_laplace_MP2_CH3.inp -7.261764758835884 OK ( 8.30 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732494377 OK ( 8.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ri-laplace-mp2 (167 of 264) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hybrid-2 (176 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.03 sec) c_8_Fe2P.inp - OK ( 0.06 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.07 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.05 sec) c_s24_CrCl3.inp - OK ( 0.09 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.01 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 ( 0.01 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.01 sec) G_C5.inp - OK ( 0.01 sec) G_C5v.inp - OK ( 0.01 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.01 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.01 sec) G_C8h.inp - OK ( 0.02 sec) G_C8.inp - OK ( 0.01 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.01 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.01 sec) G_D3.inp - OK ( 0.01 sec) G_D4d.inp - OK ( 0.01 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.01 sec) G_D5h.inp - OK ( 0.01 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.02 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 ( 0.01 sec) G_D7.inp - OK ( 0.01 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.01 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 ( 0.06 sec) G_Kh.inp - OK ( 0.01 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 ( 0.02 sec) G_Td.inp - OK ( 0.02 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sym-5 (166 of 264) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dm-ls-scf-2 (177 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.03 sec) c_17_rutile.inp - OK ( 0.07 sec) c_17_sCrFe.inp - OK ( 0.14 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.06 sec) c_17_TCC.inp - OK ( 0.07 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.06 sec) c_17_zircon.inp - OK ( 0.08 sec) c_1_AsKSe2.inp - OK ( 0.05 sec) c_1_FeS2.inp - OK ( 0.06 sec) c_21_bainite.inp - OK ( 0.04 sec) c_21_bquartz.inp - OK ( 0.04 sec) c_21_CrSi2.inp - OK ( 0.03 sec) c_21_Mg2Ni.inp - OK ( 0.07 sec) c_22_Al5C3N.inp - OK ( 0.10 sec) c_22_bgraphite.inp - OK ( 0.05 sec) c_22_BN.inp - OK ( 0.03 sec) c_22_moissanite4.inp - OK ( 0.07 sec) c_22_moissanite6.inp - OK ( 0.07 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.07 sec) c_23_Fe2P.inp - OK ( 0.06 sec) c_23_KAgCN2.inp - OK ( 0.11 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.07 sec) c_24_AlCCr2.inp - OK ( 0.07 sec) c_24_AlN3Ti4.inp - OK ( 0.14 sec) c_24_AsTi.inp - OK ( 0.04 sec) c_24_BNk.inp - OK ( 0.06 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.09 sec) c_24_CoSn.inp - OK ( 0.03 sec) c_24_Ctb.inp - OK ( 0.08 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.07 sec) c_24_graphite.inp - OK ( 0.06 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.04 sec) c_24_lavesC14.inp - OK ( 0.07 sec) c_24_lavesC36.inp - OK ( 0.13 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.07 sec) c_24_londsalite.inp - OK ( 0.07 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.04 sec) c_24_Ni3Sn.inp - OK ( 0.05 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.08 sec) c_24_W2B5.inp - OK ( 0.14 sec) c_25_AgAuSe.inp - OK ( 0.05 sec) c_25_AlPS4.inp - OK ( 0.03 sec) c_25_BaS3.inp - OK ( 0.04 sec) c_27_aIrV.inp - OK ( 0.05 sec) c_27_aNp.inp - OK ( 0.06 sec) c_27_aS.inp - OK ( 0.09 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.02 sec) c_27_C3Cr7.inp - OK ( 0.19 sec) c_27_CaCl2.inp - OK ( 0.03 sec) c_27_CaTiO3.inp - OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sym-2 (164 of 264) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-4-2 (178 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.18 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.16 sec) c_32_bcc.inp - OK ( 0.04 sec) c_32_bcristobalite.inp - OK ( 0.13 sec) c_32_Ca33Ge.inp - OK ( 0.14 sec) c_32_Ca7Ge.inp - OK ( 0.31 sec) c_32_causterite.inp - OK ( 0.17 sec) c_32_cferrite.inp - OK ( 0.57 sec) c_32_Cr23C6.inp - OK ( 0.35 sec) c_32_Cr3Si.inp - OK ( 0.06 sec) c_32_CsCl.inp - OK ( 0.06 sec) c_32_Cu2Mg.inp - OK ( 0.21 sec) c_32_Cu3Au.inp - OK ( 0.04 sec) c_32_diamond.inp - OK ( 0.10 sec) c_32_F3W3C.inp - OK ( 0.38 sec) c_32_fcc.inp - OK ( 0.14 sec) c_32_ferrite.inp - OK ( 0.13 sec) c_32_fluorite.inp - OK ( 0.17 sec) c_32_Ga4Ni3.inp - OK ( 0.31 sec) c_32_hausterite.inp - OK ( 0.17 sec) c_32_Heusler.inp - OK ( 0.33 sec) c_32_hferrite16.inp - OK ( 0.13 sec) c_32_hferrite54.inp - OK ( 0.22 sec) c_32_La2O3.inp - OK ( 0.09 sec) c_32_NaCl.inp - OK ( 0.15 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.27 sec) c_32_Pt3O4.inp - OK ( 0.10 sec) c_32_Sb2Tl7.inp - OK ( 0.14 sec) c_32_Si34.inp - OK ( 0.25 sec) c_32_Si46.inp - OK ( 0.22 sec) c_32_spinel.inp - OK ( 0.29 sec) c_32_UB12.inp - OK ( 0.25 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.05 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.06 sec) c_5_aSe.inp - OK ( 0.17 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.09 sec) c_5_Au5Mn2.inp - OK ( 0.03 sec) c_5_AuTe2.inp - OK ( 0.07 sec) c_5_B2Pd5.inp - OK ( 0.09 sec) c_5_bSe.inp - OK ( 0.08 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.02 sec) c_5_CuO.inp - OK ( 0.03 sec) c_5_FeCaSi2O6.inp - OK ( 0.10 sec) c_5_GeS2.inp - OK ( 0.06 sec) c_5_HgBr2.inp - OK ( 0.02 sec) c_5_KClO3.inp - OK ( 0.04 sec) c_5_NiTi.inp - OK ( 0.03 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.44 sec) c_5_PdSn2.inp - OK ( 0.05 sec) c_5_Pu.inp - OK ( 0.07 sec) c_5_ZrO2.inp - OK ( 0.07 sec) c_7_AgZn.inp - OK ( 0.04 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.07 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.15 sec) c_8_AlF3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sym-4 (163 of 264) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/DFTB/regtest-nonscc (179 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600143496045 OK ( 10.53 sec) 2H2O_dpa_2.inp -34.38595279983680 OK ( 11.07 sec) 2H2O_dpa_3.inp -34.38555846957569 OK ( 10.92 sec) 2H2O_dpa_4.inp -34.32111663277853 OK ( 9.09 sec) 2H2O_dpa_5.inp -34.38555837464008 OK ( 15.84 sec) 2H2O_dpa_6.inp -34.32111659076620 OK ( 12.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-lrigpw-2 (150 of 264) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-2 (180 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287972 OK ( 5.96 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287973 OK ( 5.62 sec) CH3-BP-NONE.inp -7.36784986947969 OK ( 6.06 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172732 OK ( 6.28 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702635 OK ( 5.70 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348303 OK ( 7.41 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-admm-1 (162 of 264) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest-4 (181 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615065 OK ( 1.64 sec) HeH-cdft-newton-fd1.inp -2.432124886195246 OK ( 5.40 sec) HeH-cdft-md-newton-1-1.inp -2.438122049141389 OK ( 2.72 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661478763 OK ( 4.60 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661477505 OK ( 4.01 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301766 OK ( 4.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-4-3 (170 of 264) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nmr-5 (182 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 4.76 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 5.40 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 4.98 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 5.34 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 9.05 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005370377 OK ( 5.86 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644226179 OK ( 5.03 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 10.17 sec) G0W0_OH_PBE.inp 11.80 OK ( 8.68 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.07 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 9.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gw-cubic (152 of 264) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-shell-pol (183 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137077104 OK ( 3.59 sec) si8_lsd_broy_wc_list.inp 992.1693046693 OK ( 4.59 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824783 OK ( 4.00 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 4.42 sec) c8_kerker.inp -44.11857062837824 OK ( 0.98 sec) c8_pmix.inp -43.56688833744319 OK ( 1.06 sec) c8_pmix_gapw.inp -41.11266625407765 OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-6-3 (174 of 264) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-stress (184 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.09 sec) c_10_Al3Ni2.inp - OK ( 0.03 sec) c_10_aSm.inp - OK ( 0.02 sec) c_10_BaPtSb.inp - OK ( 0.02 sec) c_10_bB.inp - OK ( 0.87 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.07 sec) c_10_caswellsiverite.inp - OK ( 0.05 sec) c_10_Fe7W6.inp - OK ( 0.06 sec) c_10_H3Ho.inp - OK ( 0.16 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.05 sec) c_10_Mo2B5.inp - OK ( 0.08 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.04 sec) c_12_BPO4.inp - OK ( 0.03 sec) c_13_MoNi4.inp - OK ( 0.05 sec) c_13_PdS.inp - OK ( 0.06 sec) c_13_Te4Ti5.inp - OK ( 0.03 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.18 sec) c_14_ST12.inp - OK ( 0.05 sec) c_15_BaS3.inp - OK ( 0.03 sec) c_15_chalcopyrite.inp - OK ( 0.03 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.04 sec) c_17_Al2Cu.inp - OK ( 0.04 sec) c_17_Al3Ti.inp - OK ( 0.04 sec) c_17_Al3Zr.inp - OK ( 0.07 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.06 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.43 sec) c_17_bBeO.inp - OK ( 0.09 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.04 sec) c_17_bU.inp - OK ( 0.13 sec) c_17_Cu2Sb.inp - OK ( 0.06 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.07 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.05 sec) c_17_In2S3.inp - OK ( 0.10 sec) c_17_In.inp - OK ( 0.02 sec) c_17_Ir3Si.inp - OK ( 0.07 sec) c_17_Mn12Th.inp - OK ( 0.11 sec) c_17_Mn3O4.inp - OK ( 0.07 sec) c_17_MoB.inp - OK ( 0.06 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.04 sec) c_17_NbNi8.inp - OK ( 0.08 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sym-1 (168 of 264) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hirshfeld (185 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.06 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.76 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.10 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.06 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.90 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.07 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.55 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.00 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.46 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.43 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 1.80 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 1.97 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 2.01 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 0.98 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701470124 OK ( 2.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-rtp-2 (173 of 264) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-image (186 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.29 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.17 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.12 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.28 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.29 sec) ethene.inp 0.300193181240E-02 OK ( 0.28 sec) butane.inp 0.465913117368E-01 OK ( 1.03 sec) deca_ala.inp -0.103615090453E+01 OK ( 1.88 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.26 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.41 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.33 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.37 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.26 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.45 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.33 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.17 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.28 sec) h2po4.inp -0.793833783008E+01 OK ( 0.73 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.89 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.81 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.30 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.10 sec) water_intern.inp 0.326709021725E-02 OK ( 0.08 sec) argon_msst.inp 0.400621469678E+03 OK ( 0.15 sec) argon_msst_damped.inp 0.393987889376E+03 OK ( 0.10 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-1-2 (171 of 264) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/NEB/regtest-4 (187 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581141 OK ( 2.60 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728317 OK ( 4.04 sec) CH3-hybrid-handh-lsd.inp -39.50416074421388 OK ( 3.15 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535580 OK ( 3.21 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303233 OK ( 3.26 sec) NE-hybrid-HSE03-lda.inp -128.91384797314009 OK ( 3.15 sec) NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 3.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hybrid-2 (176 of 264) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-meta (188 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.37 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.51 sec) H+.inp 0.016349647995117 OK ( 0.53 sec) ef.inp 0.000237442973528 OK ( 0.01 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.30 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.08 sec) multipole_charge.inp -15.287642442896619 OK ( 0.06 sec) multipole_charge_check.inp -15.287641646632460 OK ( 0.04 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603409 OK ( 0.03 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.01 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.60 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.36 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 2.89 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.88 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.91 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 4.72 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105072 OK ( 3.37 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.17 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.60 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-1-3 (172 of 264) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mp2-2 (189 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.56 sec) HeH-cdft-newton-fd1backward.inp -2.80099069862654 OK ( 1.48 sec) HeH-cdft-newton-fd2.inp -2.71319619169099 OK ( 1.70 sec) HeH-cdft-newton-fd1central.inp -2.76357414891854 OK ( 1.90 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852545481410 OK ( 5.55 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516501 OK ( 1.04 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811931451 OK ( 6.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-4-2 (178 of 264) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ot-refine-2 (190 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 0.35 sec) ace_ala_nme_pm6_01.inp -67.527159993648411 OK ( 1.55 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.30 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.40 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 0.88 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 1.00 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 1.00 sec) ace_ala_nme_pm6_07.inp -67.527158015932855 OK ( 1.59 sec) ace_ala_nme_pm6_08.inp -67.527158187577925 OK ( 1.63 sec) ace_ala_nme_pm6_09.inp -67.527158187577925 OK ( 1.62 sec) ace_ala_nme_pm6_10.inp -67.527164714463197 OK ( 0.76 sec) ace_ala_nme_pm6_11.inp -67.527159837474073 OK ( 0.87 sec) ace_ala_nme_pm6_12.inp -67.527159837474073 OK ( 0.83 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.26 sec) H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 0.40 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dm-ls-scf-2 (177 of 264) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-2-1 (191 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429013902 OK ( 9.54 sec) input_shell.inp -178.836492432562920 OK ( 9.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-shell-pol (183 of 264) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dft-vdw-corr-1 (192 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/LIBTEST test_01.inp - OK ( 5.81 sec) test_02.inp - OK ( 1.58 sec) test_pw.inp - OK ( 0.19 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 40.44 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.07 sec) test_cp_fm_gemm_02.inp - OK ( 0.12 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.07 sec) dbcsr_multistack.inp - OK ( 0.29 sec) dbcsr_types.inp - OK ( 0.18 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.34 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.30 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.27 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.24 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.26 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.16 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.19 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.19 sec) dbcsr_io_1.inp - OK ( 0.10 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.63 sec) test_eri_mme_accuracy.inp - OK ( 0.69 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.06 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.76 sec) test_eri_mme_performance.inp - OK ( 1.70 sec) test_minimax.inp - OK ( 0.50 sec) test_shg_integrals_01.inp - OK ( 2.05 sec) test_shg_integrals_02.inp - OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/LIBTEST (157 of 264) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/DFTB/regtest (193 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467940 OK ( 0.11 sec) ch2o-2.inp -5.82159061359820 OK ( 0.11 sec) ch2o-3.inp -5.81373413468792 OK ( 0.16 sec) ch2o-r.inp -5.81373413468792 OK ( 0.15 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.03 sec) h2-4.inp -0.71042952969308 OK ( 0.12 sec) h2o-32_1.inp -131.08636939008767 OK ( 0.74 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.60 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.42 sec) h2o-32_4.inp -131.07520911521166 OK ( 2.44 sec) MoS.inp -2.99616182900092 OK ( 0.29 sec) n2.inp -4.86560729572791 OK ( 0.52 sec) s2.inp -4.83731808711857 OK ( 0.10 sec) ch2o_atprop.inp -5.81281420275334 OK ( 0.10 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.41 sec) h2o-32_atprop.inp -131.08636939008767 OK ( 0.79 sec) co2_1.inp -8.55586246566686 OK ( 0.06 sec) co2_2.inp -8.55586246566685 OK ( 0.06 sec) co2_3.inp -8.55586246566685 OK ( 0.05 sec) si_kp1.inp -10.06358203475393 OK ( 0.73 sec) si_kp2.inp - OK ( 6.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/DFTB/regtest-nonscc (179 of 264) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest-4 4ring1.inp -596.99320460531544 OK ( 2.20 sec) 4ring2.inp -596.99253696237929 OK ( 2.08 sec) 5ring1.inp -747.21035426293429 OK ( 2.26 sec) 5ring2.inp -747.21035426293406 OK ( 2.05 sec) 5ring3.inp -747.20965558442379 OK ( 1.90 sec) 6ring1.inp -896.90110401254969 OK ( 1.83 sec) 6ring2.inp -896.90118006227249 OK ( 1.83 sec) 6ring3.inp -896.90058084918076 OK ( 2.14 sec) 6ring4.inp -896.90057395781059 OK ( 2.13 sec) 6ring5.inp -896.90289319870112 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest-4 (181 of 264) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/xTB/regtest (194 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-9 (195 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.12 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.39 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.57 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.10 sec) o2-gapw-uks-3.inp 0.106828E+04 OK ( 5.99 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 3.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nmr-5 (182 of 264) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-gapw (196 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.42 sec) htest_2.inp -17.14603641519600 OK ( 0.40 sec) htest_3.inp -17.14603641519601 OK ( 0.42 sec) htest_4.inp -17.14603641519601 OK ( 0.37 sec) htest_5.inp -17.14603641519601 OK ( 0.33 sec) htest_6.inp -17.14603641519601 OK ( 0.41 sec) htest_7.inp -17.13771713041179 OK ( 0.45 sec) htest_8.inp -17.13771713041177 OK ( 0.39 sec) htest_9.inp -17.13771713041177 OK ( 0.61 sec) hlsd_1.inp -16.81101156813314 OK ( 0.72 sec) hlsd_2.inp -16.81101156813313 OK ( 0.90 sec) hlsd_3.inp -16.81101156813314 OK ( 0.67 sec) hlsd_4.inp -16.81101156813314 OK ( 0.74 sec) hlsd_5.inp -16.81101156813314 OK ( 0.68 sec) hlsd_6.inp -16.80070757658132 OK ( 0.81 sec) hlsd_7.inp -16.80070757658132 OK ( 0.71 sec) hlsd_8.inp -16.80070757658132 OK ( 0.98 sec) hlsd_9.inp -16.80070757658134 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hirshfeld (185 of 264) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-4-1 (197 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.37 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.27 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.44 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.38 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.39 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.34 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.31 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.33 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452864E-02 OK ( 6.72 sec) mtd_test0_hill.inp -0.827793953457E-02 OK ( 6.49 sec) mtd_test0_cuthill.inp -0.876148635204E-02 OK ( 6.01 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 6.92 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 7.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-15 (175 of 264) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-4 (198 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976297 OK ( 4.46 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976297 OK ( 5.32 sec) Cu-H2-qmmm-image-2.inp -1.15440438005054 OK ( 4.63 sec) Cu-H2-qmmm-image-3.inp -1.11673069976316 OK ( 7.30 sec) Cu-H2-qmmm-image-4.inp -1.11520145054562 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-image (186 of 264) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-1-1 (199 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 18.50 sec) acid_water_meta.inp -79.84585655596857 OK ( 3.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-meta (188 of 264) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-chi-1 (200 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.36 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.49 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.33 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.11 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.12 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.10 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.12 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.09 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.24 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.13 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.61 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.13 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.13 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.32 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.70 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.77 sec) sod.inp 0.119421504330E+02 OK ( 0.22 sec) sod2.inp 0.119421504330E+02 OK ( 0.20 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.05 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.19 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.16 sec) H2O-ST_debug.inp 0.000001982749 OK ( 4.17 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.29 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.31 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 4.25 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.84 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-2 (180 of 264) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-14 (201 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260902 OK ( 3.30 sec) 2gly_IT-NEB-CV.inp -1.78745287522480 OK ( 4.76 sec) 2gly_IT-NEB-CV-res.inp -1.79824935488482 OK ( 1.47 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294920376 OK ( 7.96 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84479660621298 OK ( 6.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/NEB/regtest-4 (187 of 264) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-10 (202 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 4.68 sec) H2-vib_tc.inp -5.75148845 OK ( 5.11 sec) H2O-2.inp -17.14619644944913 OK ( 0.68 sec) H2O-3.inp -17.14553123442894 OK ( 0.94 sec) H2O-4.inp -17.14677584577025 OK ( 0.84 sec) ZrO.inp -62.20561057734395 OK ( 0.60 sec) Ar-12.inp -21.04251999575907 OK ( 0.85 sec) Ar-13.inp -21.12624107439710 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-2-1 (191 of 264) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ot-refine (203 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669215 OK ( 0.27 sec) h2o_ot_chol_diis_1.inp -17.13847256795213 OK ( 0.33 sec) h2o_ot_lwdn_1.inp -17.09607220197871 OK ( 0.29 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.25 sec) o2_ot_chol_1.inp -31.70785812512629 OK ( 0.40 sec) o2_ot_chol_diis_1.inp -31.82229826058806 OK ( 0.45 sec) o2_ot_lwdn_1.inp -31.70373819277469 OK ( 0.38 sec) o2_ot_lwdn_diis_1.inp -31.81621403029271 OK ( 0.46 sec) h2o_ot_precond_2.inp -15.99989407904090 OK ( 0.15 sec) h2o_ot_precond_3.inp -15.99989407904090 OK ( 0.15 sec) h2o_ot_precond_5.inp -15.99918948167221 OK ( 0.13 sec) h2o_ot_precond_6.inp -15.99918948167220 OK ( 0.16 sec) h2o_ot_precond_7.inp -15.97103079420189 OK ( 0.18 sec) h2o_ot_precond_8.inp -15.97103079420189 OK ( 0.16 sec) h2o_ot_precond_10.inp -16.03148125390910 OK ( 0.14 sec) h2o_ot_precond_11.inp -16.03148125390909 OK ( 0.18 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.19 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.22 sec) no_ot_precond_5.inp -24.52785846600640 OK ( 0.21 sec) no_ot_precond_6.inp -24.52785846600640 OK ( 0.23 sec) no_ot_precond_7.inp -24.50843741735971 OK ( 0.26 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 ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ot-refine-2 (190 of 264) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-1 (204 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482546 OK ( 10.28 sec) H2O-02.inp -17.157097357547670 OK ( 12.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mp2-2 (189 of 264) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/SE/regtest_2 (205 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.09 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.10 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.12 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.08 sec) epc_1.inp -4.07357205844601 OK ( 0.13 sec) epc_2.inp -4.07355023693330 OK ( 0.10 sec) epc_3.inp -4.10500910796087 OK ( 0.12 sec) epc_4.inp -4.07358020377115 OK ( 0.16 sec) fdeb_1.inp - OK ( 1.00 sec) fdeb_2.inp - OK ( 1.10 sec) fdeb_3.inp - OK ( 0.86 sec) fdeb_4.inp - OK ( 1.21 sec) fdeb_5.inp - OK ( 0.83 sec) fdeb_6.inp - OK ( 1.41 sec) fdeb_7.inp - OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/DFTB/regtest (193 of 264) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mp2-1 (206 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.15 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.24 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.20 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.22 sec) epc_1.inp -5.77019903377017 OK ( 0.22 sec) epc_2.inp -5.77017237051011 OK ( 0.15 sec) epc_3.inp -5.77019903377017 OK ( 0.22 sec) epc_4.inp -5.77021119370205 OK ( 0.27 sec) fdeb_1.inp - OK ( 1.05 sec) fdeb_2.inp - OK ( 0.99 sec) fdeb_3.inp - OK ( 0.92 sec) fdeb_4.inp - OK ( 1.44 sec) fdeb_5.inp - OK ( 0.94 sec) fdeb_6.inp - OK ( 1.40 sec) fdeb_7.inp - OK ( 2.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/xTB/regtest (194 of 264) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gapw-2 (207 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728136 OK ( 1.69 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.12 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475010 OK ( 6.87 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 5.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-gapw (196 of 264) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-2-erf (208 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.65 sec) HeH-cdft-secant.inp -2.43380161366964 OK ( 2.51 sec) HeH-cdft-broyden-bt1.inp -2.43247404298110 OK ( 3.92 sec) HeH-cdft-broyden-bt2.inp -2.43226496743084 OK ( 3.69 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270791020965 OK ( 2.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-4-1 (197 of 264) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-md-lgvregion (209 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.19 sec) crys_per_qmmm_anal.inp -0.03306937253909 OK ( 2.19 sec) crys_per_qmmm_spln.inp -0.03306936689207 OK ( 2.37 sec) crys_per_qmmm_none.inp -0.08375440741161 OK ( 1.36 sec) acn-qmmm-re.inp -14.78512402428025 OK ( 0.64 sec) acn-conn-1.inp -291.88277950532358 OK ( 2.12 sec) wat_nacl.inp -16.691503876246991 OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-4 (198 of 264) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-2-swave (210 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10530459905862 OK ( 8.39 sec) C2H4_GRRM.inp -13.92453880694744 OK ( 0.24 sec) h2o_GRRM.inp 1465.675518 OK ( 3.19 sec) C2H4_frozen_GRRM.inp -13.92453880694744 OK ( 0.33 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.52 sec) C2H4_SCINE.inp -13.13721155240723 OK ( 0.41 sec) h2o_SCINE.inp 1465.675518 OK ( 3.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gpw-9 (195 of 264) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-8 (211 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052111640 OK ( 2.28 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.21 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.05 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.08 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.87 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.30 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.21 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.35 sec) dftd3src1.inp -0.02610167828267 OK ( 6.15 sec) dftd3src2.inp -0.01190472610032 OK ( 8.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dft-vdw-corr-1 (192 of 264) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-2 (212 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316860E-02 OK ( 2.63 sec) LiH-stress-lda-uks.inp -5.41331233590E-02 OK ( 3.34 sec) LiH-stress-pbe-rks.inp 3.10592428841E-01 OK ( 3.69 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 6.24 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 3.11 sec) SiC-stress-tpss.inp 1.33145056115E+00 OK ( 17.40 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 6.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-stress (184 of 264) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-almo-eda (213 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.68 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.62 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 5.37 sec) O2-uks-chi-gpw-2.inp 0.102375E+03 OK ( 6.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-chi-1 (200 of 264) done in 20.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668718 OK ( 1.70 sec) water-cdft-1.inp 7.980507208154 OK ( 0.43 sec) water-cdft-2.inp 7.980507208154 OK ( 0.39 sec) water-cdft-3.inp 7.980507208154 OK ( 0.36 sec) water-cdft-4.inp 7.980507208154 OK ( 0.34 sec) water-cdft-5.inp 7.980507208154 OK ( 0.41 sec) water-cdft-6.inp 7.980507208154 OK ( 0.39 sec) water-cdft-9.inp 9.993315307080 OK ( 4.92 sec) water-cdft-7.inp 7.895327942825 OK ( 0.40 sec) water-cdft-8.inp 7.980463707323 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-1 (204 of 264) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-gauss (214 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest-3-3 (215 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.19 sec) pot_input.inp 0.427871243040E-01 OK ( 0.04 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.06 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.07 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.08 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.06 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.06 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.08 sec) gmax.inp -0.108299222629E+01 OK ( 0.14 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.08 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.90 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.10 sec) argon.inp -0.211229963864E+00 OK ( 0.92 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.82 sec) water_1.inp 0.374760458659E-02 OK ( 1.01 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.15 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.15 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.12 sec) water_2.inp 0.268336530288E-02 OK ( 1.08 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-1-1 (199 of 264) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-epr-2 (216 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 1.29 sec) NO2-ROKS.inp -203.77833570926876 OK ( 2.30 sec) C-levelshift.inp -37.44694658477724 OK ( 1.13 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 4.03 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-gapw-2 (207 of 264) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ot-1-vib (217 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.78 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.68 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.77 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.70 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.51 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.70 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.59 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.60 sec) Si_tersoff_qmmm.inp -3418.06809308970514 OK ( 4.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/SE/regtest_2 (205 of 264) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-all-electron (218 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012453 OK ( 6.14 sec) Li.inp -7.442887463667667 OK ( 8.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mp2-1 (206 of 264) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hybrid-1 (219 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 0.81 sec) h2o_ot_refine_2.inp -17.09533893327904 OK ( 0.80 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 0.99 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 0.85 sec) o2_ot_refine_1.inp -31.50322326962598 OK ( 1.57 sec) o2_ot_refine_2.inp -31.29867256671332 OK ( 1.45 sec) o2_ot_refine_diis_1.inp -31.68975974949757 OK ( 1.59 sec) o2_ot_refine_diis_2.inp -31.26277230138910 OK ( 1.52 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.41 sec) o2_ot_refine_roks.inp -31.23722653728790 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ot-refine (203 of 264) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/FARMING/regtest-1 (220 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/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 ( 0.20 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.18 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.20 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.24 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.17 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.73 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.68 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.65 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.54 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.32 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.31 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.29 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.25 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.88 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.78 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-10 (202 of 264) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/FE/regtest-1 (221 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.96 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.20 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.99 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.99 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 1.23 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 2.21 sec) imp_test_11.inp 0.804574647188983 OK ( 0.03 sec) imp_test_12.inp 0.804574647188983 OK ( 0.03 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-14 (201 of 264) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-9 (222 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029996 OK ( 1.33 sec) langevin_regions-2.inp -34.29678091854694 OK ( 1.41 sec) langevin_regions-3.inp -34.28350497029997 OK ( 1.42 sec) langevin_regions-4.inp -34.28727330165906 OK ( 1.45 sec) langevin_regions-5.inp -34.36743843099324 OK ( 2.00 sec) langevin_regions-6.inp -34.36335813030995 OK ( 1.91 sec) langevin_regions-7.inp -34.37404120268137 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-md-lgvregion (209 of 264) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ot-refine-3 (223 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073058509 OK ( 10.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-almo-eda (213 of 264) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-11 (224 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.46 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.43 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.49 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.35 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.48 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.34 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.51 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.58 sec) HeH-cdft-5.inp 0.1451730892921 OK ( 0.86 sec) HeH-cdft-6.inp 0.1451730892921 OK ( 0.75 sec) HeH-cdft-7.inp 0.1451730892921 OK ( 0.82 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.31 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-2 (212 of 264) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-as (225 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130709 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329913 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430420 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743670 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733719 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724426 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301943 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974591 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760651 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532483 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 0.53 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602525 OK ( 0.81 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799582 OK ( 4.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-2-swave (210 of 264) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-rtp-1 (226 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796693 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196073 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633919 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178601 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126082 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165068 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555362 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093565 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139048 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773842 OK ( 1.84 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146547 OK ( 1.78 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382167 OK ( 2.04 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-2-erf (208 of 264) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-13 (227 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.00 sec) G87_2.inp -0.145433971013E+01 OK ( 2.98 sec) G96.inp -0.136974966200E+01 OK ( 2.80 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.16 sec) water.inp -0.217671791223E-04 OK ( 1.14 sec) water_vel.inp 0.326955141887E-03 OK ( 1.14 sec) water_2.inp 0.210987116850E-02 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-8 (211 of 264) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nmr-3 (228 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.52 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.22 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-all-electron (218 of 264) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/NEB/regtest-2 (229 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088575 OK ( 2.41 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104154 OK ( 2.33 sec) H2O-hybrid-pbe0.inp -76.31995335312665 OK ( 2.38 sec) H2O-hybrid-b3lyp.inp -76.37338940401851 OK ( 2.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hybrid-1 (219 of 264) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-3-1 (230 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.45 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.18 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 2.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-epr-2 (216 of 264) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mom-1 (231 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-gauss (214 of 264) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/NEB/regtest-1 (232 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880667 OK ( 2.02 sec) wfn_ex2.inp -636.12635360968011 OK ( 1.47 sec) wfn_ex3.inp -636.12635356503858 OK ( 2.10 sec) wfn_ex4.inp -636.12635359101137 OK ( 2.13 sec) H2O-4.inp -636.04298707893838 OK ( 2.73 sec) LiH.inp 1.04528094398E+01 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest-3-3 (215 of 264) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-pao-3 (233 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.01 sec) farming-2.inp - OK ( 0.98 sec) farming-3.inp - OK ( 1.06 sec) farming-4.inp - OK ( 1.17 sec) farming-5.inp - OK ( 1.15 sec) farming-6.inp - OK ( 0.99 sec) farming-7.inp - OK ( 0.94 sec) farming-8.inp - OK ( 0.94 sec) farming-9.inp - OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/FARMING/regtest-1 (220 of 264) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/optimize_input/regtest-1 (234 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683764 OK ( 0.45 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683763 OK ( 0.47 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232895 OK ( 0.71 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232901 OK ( 0.66 sec) h2o_ot_refine_3.inp -17.08884672065213 OK ( 0.31 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.26 sec) o2_ot_refine_3.inp -31.60858514413052 OK ( 0.51 sec) o2_ot_refine_4.inp -31.58768162895350 OK ( 0.42 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.19 sec) h2o_ot_precond_2.inp -16.06790080254974 OK ( 0.14 sec) h2o_ot_precond_3.inp -16.02559849783371 OK ( 0.19 sec) h2o_ot_precond_4.inp -15.85782186391533 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ot-refine-3 (223 of 264) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-spin-spin-1 (235 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.54 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.54 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.50 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.57 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.35 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.30 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.37 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.31 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.26 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-9 (222 of 264) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-properties/resp (236 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.28 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.24 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.33 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.22 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.34 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-11 (224 of 264) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nmr-2 (237 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.08 sec) driver.inp 0.1072347063760514E+03 OK ( 0.46 sec) driver-restart.inp 0.1076965059321574E+03 OK ( 0.97 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/optimize_input/regtest-1 (234 of 264) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest-3-1 (238 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.75 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.56 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.48 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.42 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-pao-3 (233 of 264) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-field (239 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.15 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.35 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/FE/regtest-1 (221 of 264) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/FE/regtest-3 (240 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.49 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.68 sec) H2-rtp.inp -0.90223968349591 OK ( 0.95 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.32 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.10 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-rtp-1 (226 of 264) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-optbas (241 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 5.37 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.07 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.06 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-13 (227 of 264) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-linearscaling (242 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-as h2o.inp -17.12434837130649 OK ( 2.01 sec) be.inp -14.49107600944331 OK ( 9.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-as (225 of 264) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 4.89 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.47 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nmr-3 (228 of 264) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SWARM/regtest-glbopt-1 (243 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775297 OK ( 1.30 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 1.34 sec) 2gly_EB-NEB.inp 49.27319370383506 OK ( 1.24 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/NEB/regtest-1 (232 of 264) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/TAMC/regtest (244 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS (245 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.50 sec) HeH-cdft-state-1.inp 0.048406444545 OK ( 2.06 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 2.04 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573237 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-cdft-3-1 (230 of 264) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/NEB/regtest-3 (246 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 0.76 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 0.74 sec) h2o_pbe_mom_s2.inp -16.85959056543650 OK ( 0.65 sec) h2o_pbe_mom_s3.inp -16.81975343065703 OK ( 0.83 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 1.02 sec) h2o_pbe_mom_t2.inp -16.87080862224983 OK ( 0.58 sec) h2o_pbe_mom_t3.inp -16.82720533371020 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-mom-1 (231 of 264) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-lsroks (247 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.46 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.31 sec) vib-mixed.inp 2160.693948 OK ( 2.99 sec) dip-mixed.inp -17.248506334913031 OK ( 0.83 sec) vib-int-mixed.inp 2284.489403 OK ( 13.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ot-1-vib (217 of 264) done in 24.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.33 sec) H-0.inp -0.319258384771667 OK ( 0.08 sec) H2-0.inp -0.993280881213762 OK ( 0.13 sec) H2.inp -0.037305167769230 OK ( 0.10 sec) H2O-MNDO.inp -12.913048351744974 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SE/regtest-3-1 (238 of 264) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-lrigpw (248 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/FE/regtest-2 (249 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-field efield.inp - OK ( 0.19 sec) dfield.inp - OK ( 0.11 sec) efield_md.inp 0.374760458659E-02 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-field (239 of 264) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-fftw (250 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.55 sec) CH3OH_periodic.inp 2.456029 OK ( 0.46 sec) graphite.inp -1.073313 OK ( 1.17 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.43 sec) graphite_REPEAT.inp 0.006058 OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-properties/resp (236 of 264) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-quip (251 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-quip (251 of 264) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/ATOM/regtest-libxc (252 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.74 sec) ch4-gapw-issc-2.inp 0.1124123675279296E+01 OK ( 0.97 sec) no-gapw-issc-1.inp 0.2411285287997378E+03 OK ( 0.86 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.43 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.76 sec) he-polar-1.inp 0.136258E+02 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-spin-spin-1 (235 of 264) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-plumed2 (253 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.52 sec) w3-filter.inp -51.14051793253208 OK ( 0.91 sec) w3-filter-2.inp -78.30555080313515 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-linearscaling (242 of 264) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sto (254 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.27 sec) 2gly_DIIS-NEB.inp -2.62726002521105 OK ( 1.37 sec) 2gly_DIIS-SD-NEB.inp -0.92697352471837 OK ( 0.97 sec) 2gly_DIIS-SD-2.inp -1.06490775360939 OK ( 1.42 sec) 2gly_DIIS-DNEB.inp -1.91989337360657 OK ( 1.71 sec) 2gly_DIIS-SM.inp 1.75820641299355 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/NEB/regtest-2 (229 of 264) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ri-laplace-mp2-cubic (255 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.74 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/NEB/regtest-3 (246 of 264) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dm-ls-scf-4 (256 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-plumed2 (253 of 264) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-almo-trustr (257 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-fftw H2-big-1.inp -28.149134408985855 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-fftw (250 of 264) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.34 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.27 sec) LJ10_mincrawl_1.inp -0.28422166E-01 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/SWARM/regtest-glbopt-1 (243 of 264) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097287 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QMMM/QS/regtest-lrigpw (248 of 264) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nlmo (258 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-lsroks O2.inp -31.43642997434278 OK ( 1.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-lsroks (247 of 264) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hfx-ri (259 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-gal19 (260 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.04 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/ATOM/regtest-libxc (252 of 264) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/NNP/regtest-1 (261 of 264) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-as-1 (262 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845331 OK ( 0.86 sec) opt-1.inp -.46916008E+03 OK ( 3.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-optbas (241 of 264) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-spgr (263 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 2.36 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/FE/regtest-3 (240 of 264) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-spgr (264 of 264) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/TAMC/regtest dimer.inp -31.336010750304048 OK ( 4.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/TAMC/regtest (244 of 264) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171423 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-gal19 (260 of 264) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/FE/regtest-2 (249 of 264) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.12 sec) zro_print_atoms.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/Fist/regtest-spgr (264 of 264) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sto H2O_t1.inp -75.65968909944533 OK ( 3.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-sto (254 of 264) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS C.inp -5.33863059845550 OK ( 6.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS (245 of 264) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.79 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nmr-2 (237 of 264) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-spgr copper.inp 225 OK ( 1.10 sec) quartz.inp 154 OK ( 1.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-spgr (263 of 264) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 9.04 sec) Si-nlmos.inp 118.5296581662 OK ( 6.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-nlmo (258 of 264) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705912356 OK ( 0.69 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912356 OK ( 0.94 sec) H2O-dft-ls-PROOT3.inp -17.031737715859990 OK ( 0.82 sec) H2O-dft-ls-PROOT4.inp -17.031737702677937 OK ( 0.66 sec) H2O-dft-ls-PROOT5.inp -17.031737600352219 OK ( 0.65 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156235 OK ( 0.61 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156235 OK ( 0.59 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156239 OK ( 0.61 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156161 OK ( 0.60 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162673 OK ( 0.59 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912359 OK ( 0.58 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912356 OK ( 0.58 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156235 OK ( 0.58 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156235 OK ( 0.62 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706156235 OK ( 0.58 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706156235 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-dm-ls-scf-4 (256 of 264) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720103 OK ( 7.19 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944016 OK ( 7.32 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944013 OK ( 7.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-ri-laplace-mp2-cubic (255 of 264) done in 24.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846595235 OK ( 5.11 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104840161321 OK ( 5.42 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932268139 OK ( 3.78 sec) Cubic_RPA_CH3.inp -7.414901056475022 OK ( 7.01 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386950637 OK ( 4.54 sec) RPA_kpoints_H2O.inp -17.384612021186562 OK ( 32.41 sec) RPA_kpoints_H2O_batched.inp -17.384612021323569 OK ( 66.53 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519566 OK ( 7.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-rpa-cubic-scaling (169 of 264) done in 138.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725784462 OK ( 7.43 sec) FHchain-dogleg.inp -99.282984855903337 OK ( 19.39 sec) water-ionic-md-cauchy.inp -33.942337065602480 OK ( 2.96 sec) ice-block-diag-trustr.inp -137.557304501045166 OK ( 11.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-almo-trustr (257 of 264) done in 43.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 4.41 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.18 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 4.92 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 26.61 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 4.60 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 4.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/NNP/regtest-1 (261 of 264) done in 49.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524359531 OK ( 3.38 sec) H2O-hfx-identity.inp -75.70775582867346 OK ( 3.25 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303450040 OK ( 10.60 sec) H2O-hybrid-b3lyp.inp -76.15358900493815 OK ( 0.86 sec) CH-hfx-ri-mo.inp -37.91967383839823 OK ( 0.64 sec) CH-hfx-ri-rho.inp -38.26006228354854 OK ( 5.19 sec) CH3-ADMM.inp -7.36918928538350 OK ( 3.62 sec) CH3-hfx-converged.inp -7.21317273070809 OK ( 13.65 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949211560 OK ( 20.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-hfx-ri (259 of 264) done in 66.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947359 OK ( 3.13 sec) h2_gapw_2-2.inp 4.08762365 OK ( 2.79 sec) h2_gapw_2-3.inp -1.12703481947359 OK ( 3.01 sec) h2_gapw_2-3.inp 6.34129968 OK ( 2.99 sec) h2_gapw_2-4.inp -1.12703481947359 OK ( 3.46 sec) h2_gapw_2-4.inp 10.57997133 OK ( 3.39 sec) h2_gapw_pp_2-2.inp -1.12609343153655 OK ( 2.65 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 2.55 sec) h2_gapw_pp_2-3.inp -1.12609343153656 OK ( 2.75 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 2.73 sec) h2_gapw_pp_2-4.inp -1.12609343153656 OK ( 3.26 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 3.17 sec) h2_gpw_pp_2-2.inp -1.12622646044782 OK ( 2.30 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 2.20 sec) h2_gpw_pp_2-3.inp -1.12622646044782 OK ( 2.41 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 2.46 sec) h2_gpw_pp_2-4.inp -1.12622646044782 OK ( 2.93 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 2.94 sec) h2o_gapw_2-2.inp -76.01197041050628 OK ( 3.23 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 3.23 sec) ch2_gapw_2-3.inp -38.91914381184125 OK ( 5.56 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 5.39 sec) ch2_gapw_pp_2-3.inp -6.51646227467061 OK ( 5.72 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 5.63 sec) ch2_gpw_pp_2-3.inp -6.51682932586246 OK ( 5.29 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 5.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/tests/QS/regtest-as-1 (262 of 264) done in 103.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_13-33-24 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=84.39, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=34.77990000000002, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=22.01259999999999, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=13.070499999999983, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=8.988000000000003, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=4.84, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3392 Total number of tests 3392 GREPME 0 0 3392 0 3392 X Summary: correct: 3392 / 3392; 16min Status: OK -------------------------------------------------------------------------- Regtest took 939.00 seconds. -------------------------------------------------------------------------- Fri May 14 13:49:02 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-05-14 13:49:02+00:00