StartDate: 2020-10-26 11:29:19+00:00 CpuId: 32x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: d7391792f6eb30a7d8110956cb79f1d2a46025b9 CommitTime: 2020-10-26 09:50:11 +0100 CommitAuthor: abussy CommitSubject: Fixed GAPW meta-GGA bug Trying to pull image cp2k-toolchain-gcc8... success :-) Trying to pull image cp2k-gcc8... image not found. #################### Building Image cp2k-gcc8 #################### Dockerfile: /tools/docker/Dockerfile.test_ssmp Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-gcc8-arch-132:gittree-5906218-buildargs-1e040eb Sending build context to Docker daemon 71.17kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 4ebfeea10975 Step 3/9 : WORKDIR /workspace ---> Running in 1204de762786 Removing intermediate container 1204de762786 ---> cf9e287e39fb Step 4/9 : COPY ./scripts/install_basics.sh . ---> 6178da6d8d45 Step 5/9 : RUN ./install_basics.sh ---> Running in 994ab950cc5a 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 ... 20024 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 (2.31-0ubuntu9.1) ... done. Cloning cp2k repository... done. Removing intermediate container 994ab950cc5a ---> da01a2864a55 Step 6/9 : COPY ./scripts/install_regtest.sh . ---> 977acc16651e Step 7/9 : RUN ./install_regtest.sh local ssmp ---> Running in 351d42fd5a69 './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' Warming cache by trying to compile... done. Removing intermediate container 351d42fd5a69 ---> b0f89edf0ef0 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 8d73143cc52d Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"] ---> Running in ae96387f0f0e Removing intermediate container ae96387f0f0e ---> 16338ddf5ef4 Successfully built 16338ddf5ef4 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-gcc8-arch-132:gittree-1f35309-buildargs-e573172 Pushing image cp2k-gcc8... done. #################### Running Image cp2k-gcc8 #################### ========== Fetching Git Commit ========== CommitSHA: d7391792f6eb30a7d8110956cb79f1d2a46025b9 CommitTime: 2020-10-26 09:50:11 +0100 CommitAuthor: abussy CommitSubject: Fixed GAPW meta-GGA bug ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 51 input files and 0 errors. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/ssmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version ssmp -cp2kdir ../../../ *************************** testing started ****************************** started on Mon Oct 26 11:50:53 UTC 2020 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53 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: d7391792f6eb30a7d8110956cb79f1d2a46025b9 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: d2dfe6e25efde255f72ac27f542124b69c7af1c2 CommitTime: 2020-10-26 09:50:11 +0100 CommitAuthor: abussy CommitAuthorEmail: augustin.bussy@chem.uzh.ch CommitSubject: Fixed GAPW meta-GGA bug --------------------------- 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 115565 115565 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = gcc CXX = g++ AR = ar -r FC = gfortran LD = gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBXC -D__SPGLIB # 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'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I/opt/cp2k-toolchain/install/spglib-1.15.1/include -std=c99 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I/opt/cp2k-toolchain/install/spglib-1.15.1/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/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/spglib-1.15.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.15.1/lib' LIBS = -lsymspg -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== gfortran --version GNU Fortran (Ubuntu 8.4.0-3ubuntu2) 8.4.0 Copyright (C) 2018 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) =========== gcc --version gcc (Ubuntu 8.4.0-3ubuntu2) 8.4.0 Copyright (C) 2018 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-rc17 (Development Version) ---------------------------- 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-2020-10-26_11-50-53/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 (0x00007ffd5bab7000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.15.1/lib/libsymspg.so.1 (0x00007f921e421000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f921e416000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f921e3f3000) libfftw3.so.3 => /lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007f921e1ed000) libfftw3_omp.so.3 => /lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007f921e1e4000) libopenblas.so.0 => /lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007f921c055000) libstdc++.so.6 => /lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f921be74000) libgfortran.so.5 => /lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007f921bbac000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f921ba5d000) libgomp.so.1 => /lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f921ba1b000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f921ba00000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f921b80c000) /lib64/ld-linux-x86-64.so.2 (0x00007f9222308000) libquadmath.so.0 => /lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f921b7c2000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc xsmm spglib 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 Skipping Fist/regtest-quip : missing required feature : quip Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/test/UNIT/parallel_rng_types_unittest (1 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/UNIT/parallel_rng_types_unittest (1 of 253) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/test/UNIT/libcp2k_unittest (2 of 253) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/test/UNIT/grid_collocate_unittest (3 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-corr_dipm (4 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-admm-gapw (5 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/UNIT/libcp2k_unittest (2 of 253) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/UNIT/grid_collocate_unittest (3 of 253) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-rs-dhft (6 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sos-mp2-lr (7 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-rpa-lr (8 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mp2-lr (9 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-xastdp (10 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-negf (11 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-negf-fft (12 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ri-rpa-axk (13 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ri-rpa-rse (14 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-hirshfeld (15 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-embed (16 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-pod (17 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-debug-1 (18 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-debug-2 (19 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615106 OK ( 1.71 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.47 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.49 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.39 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.35 sec) HeH-cdft-3.inp 1.197176182566 OK ( 0.44 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-hirshfeld (15 of 253) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-debug-3 (20 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144024 OK ( 6.90 sec) H2O-srLDAlrMP2.inp -14.953293495369527 OK ( 8.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-rs-dhft (6 of 253) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-diag (21 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753309 OK ( 12.41 sec) Cubic_RPA_RSE_H2.inp -1.174785704102109 OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ri-rpa-rse (14 of 253) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/xTB/regtest-1 (22 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661851 OK ( 12.24 sec) H2O-sos-mp2-lr.inp -16.861066997407875 OK ( 11.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sos-mp2-lr (7 of 253) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/xTB/regtest-2 (23 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 4.85 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 19.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-corr_dipm (4 of 253) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/xTB/regtest-3 (24 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373260471 OK ( 7.38 sec) H2O-mp2-gpw-lr.inp -16.964068900720932 OK ( 5.28 sec) H2O-ri-mp2-lr.inp -16.861821881789222 OK ( 8.46 sec) H2O-ri-mp2-lr-mme.inp -16.856287095036553 OK ( 15.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mp2-lr (9 of 253) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/xTB/regtest-4 (25 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958556704 OK ( 9.31 sec) H2O-ri-rpa-lr-mme.inp -16.851159582022145 OK ( 5.19 sec) H2O-rpa-axk-lr.inp -16.840956522840546 OK ( 17.18 sec) H2O-rpa-cubic-lr.inp -16.867724875646857 OK ( 9.74 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482756852 OK ( 4.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-rpa-lr (8 of 253) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/xTB/regtest-5 (26 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-negf li_chain.inp - OK ( 50.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-negf (11 of 253) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/xTB/regtest-debug (27 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501148 OK ( 1.53 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.50 sec) H2O-32-xtb-ls-3.inp -92.315985244652197 OK ( 0.92 sec) H2O-32-xtb-ls-4.inp -92.315984055047508 OK ( 0.85 sec) H2O-32-xtb-ls-5.inp -92.315984900840107 OK ( 0.87 sec) H2O-32-xtb-ls-6.inp -92.315984055047508 OK ( 0.84 sec) H2O-32-xtb-ls-7.inp -92.315984880279288 OK ( 0.64 sec) H2O-32-xtb-ls-8.inp -92.315984903564356 OK ( 0.80 sec) H2O-xtb-tc2-1.inp -92.315984177511098 OK ( 0.64 sec) H2O-xtb-tc2-2.inp -92.315984177511140 OK ( 0.74 sec) H2O-32-xtb-trs4.inp -46.150675498649122 OK ( 0.39 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649129 OK ( 0.48 sec) h2o_vib.inp 1465.675518 OK ( 3.73 sec) tmol.inp -41.908538858132424 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/xTB/regtest-4 (25 of 253) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-almo-strong (28 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 57.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-negf-fft (12 of 253) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-5 (29 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405790398 OK ( 32.06 sec) RPA_AXK_H2O_svd.inp -17.230359322892230 OK ( 31.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ri-rpa-axk (13 of 253) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Pimd/regtest-1 (30 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.19 sec) h2o_rtp.inp -5.76549019124211 OK ( 6.58 sec) h2o_emd.inp -5.76683221354592 OK ( 2.56 sec) si8_wan.inp -14.36403406802527 OK ( 2.23 sec) si_kp.inp -14.75266668155264 OK ( 4.23 sec) tmol.inp -41.90853885813244 OK ( 0.83 sec) ch2o.inp -7.84456570305608 OK ( 0.25 sec) ch2o_print.inp -7.84456570305608 OK ( 0.42 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.39 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.70 sec) ch2o_loc.inp -13.55045387785722 OK ( 1.28 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.88 sec) si_print.inp -14.75266668154365 OK ( 4.33 sec) si_band.inp -14.75266668154365 OK ( 3.52 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.28 sec) graphite-stm.inp -7.91352193418836 OK ( 6.05 sec) si_dos.inp -14.75266668154365 OK ( 4.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/xTB/regtest-3 (24 of 253) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Pimd/regtest-2 (31 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.85 sec) H2O-field-gopt-lsd.inp -5.76960970095175 OK ( 3.30 sec) H2O-field.inp - OK ( 7.54 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.90 sec) HF-field.inp -5.62817044142137 OK ( 1.95 sec) HF-field-gopt.inp -5.66007154714130 OK ( 0.97 sec) HF-field-debug.inp - OK ( 10.63 sec) HF-dfilter-debug.inp - OK ( 5.72 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 2.41 sec) HF-dfield.inp -5.66099020966660 OK ( 1.01 sec) HF-dfield-debug.inp - OK ( 5.61 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.20 sec) HF-loc-field-gopt.inp -5.66976248337611 OK ( 1.27 sec) HF-loc-field-debug.inp - OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/xTB/regtest-2 (23 of 253) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mp2-grad (32 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102559 OK ( 0.95 sec) He2H-cdft-state-1a.inp 1.594524947118 OK ( 2.10 sec) He2H-cdft-state-1b.inp 0.515235783268 OK ( 3.43 sec) He2H-cdft-state-2a.inp 1.994632273688 OK ( 3.25 sec) He2H-cdft-state-2b.inp 1.852668458851 OK ( 2.49 sec) He2H-mixed-cdft-1.inp -6.84813719561918 OK ( 1.29 sec) He2H-mixed-cdft-2.inp -7.90368523847953 OK ( 1.66 sec) He2H-mixed-cdft-3.inp -5.78009324692838 OK ( 0.87 sec) He2H-mixed-cdft-4.inp -6.73674733792970 OK ( 5.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-5 (29 of 253) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-kp-2 (33 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 38.75 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 39.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-debug-3 (20 of 253) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-pao-2 (34 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.44 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.63 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.57 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 6.36 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.49 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.46 sec) ch3br_nonbond_2.inp -11.78062819229339 OK ( 1.07 sec) ch3br_nonbond.inp -11.78062802267188 OK ( 0.18 sec) ch3br_atprop_nonbond.inp -11.78101985876920 OK ( 30.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/xTB/regtest-debug (27 of 253) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-tddfpt-2 (35 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/xTB/regtest-1 ch2o.inp -7.84456570296342 OK ( 1.03 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.28 sec) ch2o_lsd.inp -7.19650182424156 OK ( 2.15 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.76 sec) tmol.inp -41.90853885813244 OK ( 0.61 sec) h2.inp -1.03458111733093 OK ( 0.35 sec) h2_kab.inp -0.99816595710836 OK ( 0.36 sec) h2o-md.inp -185.14802701162751 OK ( 14.06 sec) h2o_str.inp -5.76547341028039 OK ( 4.84 sec) h2o-atprop.inp -185.16704903779583 OK ( 14.14 sec) h2o-atprop0.inp -187.45499307089042 OK ( 2.47 sec) si_geo.inp -14.55678348978412 OK ( 2.87 sec) si_kp.inp -14.75431646565681 OK ( 35.10 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/xTB/regtest-1 (22 of 253) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-tddfpt-3 (36 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720715908 OK ( 12.97 sec) bn.inp -50.599959228811890 OK ( 18.85 sec) BNH2-sheet.inp -13.641848377424093 OK ( 14.02 sec) FH-chain.strong.inp -98.638850796748471 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-almo-strong (28 of 253) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-p-efield (37 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 11.03 sec) h2o_polar.inp 0.164538039002E+02 OK ( 14.77 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 7.57 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 10.15 sec) h2o_gga.inp 0.163373158129E+02 OK ( 31.21 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 33.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-debug-1 (18 of 253) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mp2-stress (38 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846677 OK ( 2.21 sec) He2-cdft-diag-1.inp -4.526329437291671 OK ( 2.63 sec) He2-cdft-diag-2.inp -4.526329530761016 OK ( 2.62 sec) He2-mixed-cdft-diag-1.inp 444.493157682010 OK ( 1.62 sec) He2-mixed-cdft-diag-2.inp 0.120864933551 OK ( 1.74 sec) He2-mixed-cdft-diag-3.inp 444.493471275988 OK ( 1.68 sec) He2-mixed-cdft-diag-5.inp 444.493471275988 OK ( 1.60 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 1.51 sec) He2-mixed-cdft-diag-7.inp 535.869873289152 OK ( 1.36 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112468343 OK ( 2.42 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417618414 OK ( 2.30 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790120033 OK ( 1.57 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224521221 OK ( 14.98 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492826 OK ( 13.05 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075430563 OK ( 17.26 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177706 OK ( 16.42 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401243 OK ( 9.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-diag (21 of 253) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ri-rpa (39 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212946 OK ( 14.69 sec) hellium-pbe-4A.inp -4.96152027219927 OK ( 28.48 sec) hellium-pbe-5A.inp -4.96149931117546 OK ( 21.40 sec) ethylene-pbe-4A.inp -26.56120428945648 OK ( 16.19 sec) furane-pbe-4A.inp -80.83277823390674 OK ( 42.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-pod (17 of 253) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-kg (40 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918439 OK ( 8.02 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918434 OK ( 9.40 sec) CH3-BP-CAUCHY.inp -7.34857884918432 OK ( 9.33 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959325 OK ( 5.86 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586207 OK ( 12.09 sec) H2O-ADMMP-OPTX.inp -16.84585714177491 OK ( 3.44 sec) O2-triplet-ADMMS.inp -31.32005439238320 OK ( 27.45 sec) MD-1.inp -8.05212222523910 OK ( 22.49 sec) H2-geo-ALL.inp -1.15560300364647 OK ( 14.90 sec) MD-2-ALL.inp -8.05318571796017 OK ( 16.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-admm-gapw (5 of 253) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ec (41 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331265768E+02 OK ( 37.17 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 36.06 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 16.64 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 46.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-debug-2 (19 of 253) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-4 (42 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 1.61 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.52 sec) H2O-B3LYP-full.inp 519.822873 OK ( 9.37 sec) H2O-B3LYP-full-restart.inp - OK ( 1.34 sec) CO-PBE0.inp 519.471902 OK ( 6.96 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 16.82 sec) H2O-32-ot_solver.inp 500.422869 OK ( 24.14 sec) Ne-pbc-truncated.inp 890.773794 OK ( 4.60 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.27 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 3.55 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 4.37 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 4.31 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 22.57 sec) CH3-PBE-uks.inp 265.243341 OK ( 21.92 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 4.11 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 4.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-xastdp (10 of 253) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-8 (43 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071198 OK ( 34.55 sec) ice.inp -46.31849039724642 OK ( 11.54 sec) ice2.inp -46.30633640910419 OK ( 30.96 sec) Ru_geo.inp -7.01246011344095 OK ( 20.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/xTB/regtest-5 (26 of 253) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-2-3 (44 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 12.14 sec) ch2o_t2.inp 0.241502E+00 OK ( 18.13 sec) ch2o_t3.inp 0.182932E+00 OK ( 8.26 sec) ch2o_t4.inp 0.241502E+00 OK ( 6.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-tddfpt-3 (36 of 253) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sccs-3 (45 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545767099E-01 OK ( 5.52 sec) H2O_stress_numdiag_mme.inp 7.69448732259E-02 OK ( 10.75 sec) H2_stress_num.inp -3.92969739419E+00 OK ( 16.85 sec) H2_stress_num_mme.inp -1.10026731244E+00 OK ( 11.27 sec) CH3_stress_an.inp 1.66382999833E+01 OK ( 14.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mp2-stress (38 of 253) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-5 (46 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048855 OK ( 12.67 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110357 OK ( 14.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sccs-3 (45 of 253) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hfx (47 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159453542 OK ( 13.63 sec) H2O_grad_gpw.inp -16.990049963400580 OK ( 14.85 sec) H2_H2_no_freeHFX.inp -2.307711033963842 OK ( 9.10 sec) O2_dyn.inp -31.519148246527720 OK ( 9.66 sec) O2_dyn_mme.inp 0.50585576 OK ( 14.38 sec) CH_dyn_screen.inp -5.700371246946461 OK ( 11.31 sec) MOM_MP2_geoopt.inp -13.969021581003291 OK ( 12.96 sec) H2O_MD_mme.inp -17.056807611801226 OK ( 18.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mp2-grad (32 of 253) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hfx-2 (48 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379976 OK ( 1.10 sec) H2O-sl.inp -16.68704759379970 OK ( 1.77 sec) H2O-lsd-c.inp -16.68704759379976 OK ( 1.25 sec) H2O-lsd-sl.inp -16.68704759379969 OK ( 1.69 sec) H2O-lsd-c_ic.inp -16.68704759379976 OK ( 1.35 sec) H2O-lsd-sl_ic.inp -16.68704759379969 OK ( 2.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hfx-2 (48 of 253) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-7-1 (49 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385549834 OK ( 14.82 sec) H2O_H2_pbe_mp2.inp -18.317851247004139 OK ( 21.07 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682814750 OK ( 8.24 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805932263 OK ( 56.57 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711904 OK ( 7.63 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558172 OK ( 7.30 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244854 OK ( 14.05 sec) H2O_H2_pbe_grid.inp -18.324624975505095 OK ( 14.62 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387278 OK ( 6.59 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378196 OK ( 6.21 sec) H_H_given_embed.inp -0.490806789474796 OK ( 2.42 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765309 OK ( 24.23 sec) H2O_H2_pbe_FAB.inp -18.382658543409647 OK ( 19.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-embed (16 of 253) done in 209.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mom-2 (50 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375806 OK ( 9.29 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243636 OK ( 8.09 sec) RI_RPA_CH3.inp -7.415612316029153 OK ( 11.01 sec) RI_RPA_H2O_SYRK.inp -17.145691221375806 OK ( 8.79 sec) RI_RPA_minimax_H_atom.inp -0.510122901484671 OK ( 3.96 sec) RI_RPA_H2O_minimax.inp -17.145691263471008 OK ( 8.71 sec) RI_RPA_H2O_PBE0.inp -17.122863632433333 OK ( 9.48 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055316 OK ( 11.80 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463747196 OK ( 3.95 sec) RI_RPA_H2O_svd.inp -17.145632690184609 OK ( 8.25 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844726 OK ( 7.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ri-rpa (39 of 253) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gw (51 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-kg H2_MD.inp -3.154884343805947 OK ( 11.98 sec) H2_MD-2.inp -3.154887398390203 OK ( 8.70 sec) H2_MD-3.inp -2.128219668105989 OK ( 6.27 sec) H2-libxc.inp -3.045353063882914 OK ( 0.74 sec) H2-libxc-ot.inp -3.045353063674079 OK ( 2.62 sec) H2-libxc-diag.inp -3.045353063886819 OK ( 1.32 sec) geo-phase-1.inp -2.229629395493602 OK ( 13.96 sec) geo-phase-2.inp - OK ( 0.16 sec) H2_KG-1.inp -3.085715087444313 OK ( 0.81 sec) H2_KG-2.inp -3.226997971727720 OK ( 2.90 sec) H2_H2O-xcLC.inp -18.143825548681090 OK ( 1.26 sec) H2_H2O-xcLLP.inp -18.143534965542159 OK ( 1.25 sec) H2_H2O-xcPW86.inp -18.143043341041931 OK ( 1.31 sec) H2_H2O-xcPW91.inp -18.142668217740297 OK ( 1.33 sec) H2_H2O-xcT92.inp -18.143724635395202 OK ( 1.38 sec) H2_H2O_ks.inp -18.130229623675483 OK ( 4.45 sec) H2_H2O_lsks.inp -18.130225855669270 OK ( 3.63 sec) H2-none.inp -3.359680154352267 OK ( 1.70 sec) H2_H2O-vdW.inp -18.149003391709467 OK ( 1.31 sec) H2_H2O-lri.inp 0.00011458 OK ( 6.79 sec) H2_H2O-kglri.inp -18.315743053175520 OK ( 7.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-kg (40 of 253) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-rel (52 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153622 OK ( 1.59 sec) H2_H2O_ec.inp -18.464108628179225 OK ( 3.14 sec) H2_H2O_ecprim.inp -18.407102543305903 OK ( 2.40 sec) 2H2O_ecmao.inp -34.083890171069783 OK ( 9.77 sec) 2H2O_ecmao2.inp -34.502458683327440 OK ( 53.43 sec) H2O_ec.inp -17.262953794247277 OK ( 1.89 sec) HF_ec_dipole.inp -24.891706036834922 OK ( 5.37 sec) HF_ec_field.inp -24.890870603139021 OK ( 5.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ec (41 of 253) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-admm-qps (53 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 22.81 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 20.40 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 32.46 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 22.28 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 23.53 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 19.23 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 13.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-tddfpt-2 (35 of 253) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sccs-1 (54 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328594 OK ( 1.76 sec) H2O_pao_exp.inp -17.202700832967722 OK ( 8.28 sec) H2O_pao_fock.inp -17.202700809208110 OK ( 19.65 sec) H2O_pao_rotinv.inp -17.202692126987287 OK ( 43.64 sec) H2O_pao_eq_prim.inp -17.202700829854230 OK ( 0.64 sec) H2O_pao_gth.inp -17.202684748187156 OK ( 18.62 sec) H2O_pao_exp_cluster.inp -17.202700830166592 OK ( 0.92 sec) H2O_pao_exp_cluster_sp.inp -17.202698918661206 OK ( 0.68 sec) H2O_pao_exp_sp.inp -17.202701040765181 OK ( 0.73 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 17.01 sec) H2O_pao_exp_hybrid.inp -17.202700830086549 OK ( 3.34 sec) H2O_pao_fock_hybrid.inp -17.202700806800962 OK ( 5.61 sec) H2O_pao_rotinv_hybrid.inp -17.202694081308444 OK ( 14.71 sec) H2O_pao_gth_hybrid.inp -17.202681595947020 OK ( 2.06 sec) H2O_ref2.inp -17.202822380855967 OK ( 1.46 sec) H2O_pao_rotinv_restart.inp -17.202811347288073 OK ( 1.28 sec) H2O_pao_check_grad.inp - OK ( 7.90 sec) H2O_pao_mixing.inp -17.204697953018190 OK ( 11.54 sec) H2O_pao_minimal.inp -17.140031230471109 OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-pao-2 (34 of 253) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-kp-1 (55 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861248 OK ( 2.83 sec) H2O-field-gopt-lsd.inp -16.84348812829950 OK ( 4.62 sec) H2O-field.inp -15.90320150373300 OK ( 0.72 sec) H2O-field-lsd.inp -15.92914916395200 OK ( 1.15 sec) HF-field.inp -24.70767796237146 OK ( 6.03 sec) HF-field-gopt.inp -24.70292863028851 OK ( 17.06 sec) HF-field-debug.inp - OK ( 29.73 sec) HF-dfilter-debug.inp - OK ( 13.36 sec) HF-dfield-gopt.inp -24.70417205608736 OK ( 11.40 sec) HF-dfield.inp -24.70404339826455 OK ( 5.73 sec) HF-dfield-debug.inp - OK ( 21.91 sec) HF-loc-field.inp -24.70412191165786 OK ( 6.06 sec) HF-loc-field-gopt.inp -24.72100063320947 OK ( 17.52 sec) HF-loc-field-debug.inp - OK ( 13.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-p-efield (37 of 253) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-kp-3 (56 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 4.05 sec) hcn_ts_r.inp 0.0841824083 OK ( 4.12 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.95 sec) hcn_ts_fix_e.inp -0.0641023998 OK ( 8.19 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.53 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 7.17 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 7.84 sec) hcn_md.inp -16.50121471895402 OK ( 4.83 sec) hcn_meta_coord.inp -16.65113632013791 OK ( 5.68 sec) hcn_meta_chaincoord.inp -16.64019903493693 OK ( 6.00 sec) hcn_meta_chaincoord_kind.inp -16.64019903493726 OK ( 6.02 sec) H2O_meta_pop.inp -17.15519748586762 OK ( 5.68 sec) H2O_meta_langevin.inp -17.16840574255276 OK ( 7.03 sec) Au13ico_mtd.inp -433.32355790139491 OK ( 17.51 sec) Au12_rmsd_AB_mtd.inp -397.79481882171143 OK ( 12.14 sec) Au12_rmsd_A_mtd.inp -397.77606915971961 OK ( 11.94 sec) H2O-tpss_lsd.inp -34.34058398103566 OK ( 7.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-2-3 (44 of 253) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-slab (57 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564036 OK ( 4.20 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855226 OK ( 5.36 sec) evGW_H2O_PBE.inp -17.052437673837744 OK ( 5.35 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859591921 OK ( 7.12 sec) evGW_OH_PBE.inp -16.414920515684514 OK ( 8.57 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185093719 OK ( 4.81 sec) G0W0_H2O_PBE_periodic.inp -17.144843116442058 OK ( 8.99 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 2.42 sec) evGW_OH_PBE_svd.inp -16.452864482249929 OK ( 8.49 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671216075 OK ( 4.36 sec) scGW0_H2O_PBE.inp -17.118441200805226 OK ( 5.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gw (51 of 253) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/ATOM/regtest-pseudo (58 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408372 OK ( 11.22 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606790 OK ( 14.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sccs-1 (54 of 253) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/DFTB/regtest-scc (59 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 1.11 sec) H2O-6.inp -17.14603641519600 OK ( 0.45 sec) H2-geo-1.inp -0.58531808518183 OK ( 0.83 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.59 sec) H2-geo-3.inp -1.12364549811056 OK ( 2.32 sec) H2-geo-4.inp -1.09108573600827 OK ( 6.40 sec) H2-geo-5.inp -1.15154865139817 OK ( 14.02 sec) Cu.inp -64.51883502594868 OK ( 1.32 sec) H2O-debug-1.inp -8.12084591824403 OK ( 2.72 sec) H2O-debug-2.inp -16.00183627257294 OK ( 1.31 sec) H2O-debug-3.inp -15.74262975093199 OK ( 0.91 sec) H2O-debug-4.inp -15.74262975093199 OK ( 0.95 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 4.95 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 10.96 sec) H2O-debug-7.inp -34.01122049555195 OK ( 9.28 sec) C2H4-meta.inp -14.34735860769568 OK ( 1.04 sec) test-pdb.inp -115.77996962551738 OK ( 3.20 sec) H2O+SC.inp - OK ( 1.74 sec) spin_restraint.inp -4.63868802467749 OK ( 2.46 sec) H2O-meta_g.inp -17.16168353866067 OK ( 4.38 sec) H2O-meta_hydro.inp -77.65379785769146 OK ( 4.46 sec) H2O-7.inp -17.14737299451032 OK ( 1.67 sec) H2O_wavelet_free.inp -16.59417144640765 OK ( 1.30 sec) H2O_wavelet_free2.inp -16.58217277110835 OK ( 1.19 sec) H2O_wavelet_XZ.inp -16.58705134722993 OK ( 1.01 sec) NO2-EFG-1.inp 0.2895206349755828E+00 OK ( 0.91 sec) H2O-8.inp -16.99998002341155 OK ( 1.13 sec) H2O-9.inp -17.16151288984378 OK ( 5.22 sec) H.inp -0.40345508311902 OK ( 0.91 sec) basis_none_1.inp -17.10569678759890 OK ( 11.83 sec) basis_none_2.inp -17.11076726695863 OK ( 9.63 sec) cell-1.inp -21.0495583581 OK ( 0.88 sec) cell-2.inp -21.0496558677 OK ( 0.77 sec) He3_multi_ddapc.inp -7.33496693773946 OK ( 1.28 sec) N.inp -9.66927782045864 OK ( 0.80 sec) N_notfixedMM.inp -9.66080047890016 OK ( 0.78 sec) h2o-otdiag.inp -17.09951347030445 OK ( 2.06 sec) h2o-diag.inp -16.10105776251674 OK ( 0.43 sec) h2o-diag-sub.inp -17.10796281427758 OK ( 0.86 sec) h2o-otdiag-lsd.inp -12.43939517338336 OK ( 2.51 sec) H2O-extpot.inp -17.140002715568240 OK ( 5.88 sec) H-extpot.inp 0.367583149161672 OK ( 2.15 sec) H2O-analytic_vee.inp -17.165089831920167 OK ( 7.23 sec) H2O-read_cube.inp -17.165069594403995 OK ( 2.58 sec) 2H2O_meta_welltemp.inp -34.16302155139720 OK ( 2.77 sec) ND3_meta_welltemp.inp -11.80921591725141 OK ( 1.47 sec) H2O-gapw.inp -17.13880431623737 OK ( 1.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-4 (42 of 253) done in 161.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/DFTB/regtest-scc-2 (60 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-kp-3 cc1.inp -45.38964266770492 OK ( 43.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-kp-3 (56 of 253) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/DFTB/regtest-debug (61 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.26 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.30 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.43 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/DFTB/regtest-debug (61 of 253) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-3 (62 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.54 sec) si8_broy_stm.inp -30.92831595126394 OK ( 4.95 sec) si8_broy_wc.inp 1902.3471107825 OK ( 3.67 sec) si8_broy_wc_crazy.inp 149.4750128551 OK ( 3.96 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 3.88 sec) si8_broy_dav_t300.inp -30.97124289411301 OK ( 5.87 sec) si8_broy_dav_t300_r.inp -31.06536104796865 OK ( 8.34 sec) si8_broy_dav_t5000_r.inp -31.15851463852685 OK ( 5.86 sec) si8_broy_dav_t300_lsd.inp -30.97300207097168 OK ( 11.37 sec) si8_broy_std_md.inp -31.06548770703445 OK ( 13.26 sec) si8_broy_dav_md.inp -31.07283550686743 OK ( 14.19 sec) si8_broy_davsparse_md.inp -31.06607603274040 OK ( 12.86 sec) si8_broy_ch.inp -30.95911274385507 OK ( 10.81 sec) mao_1.inp -34.30168601758619 OK ( 9.74 sec) mao_2.inp -34.30168601758617 OK ( 10.18 sec) mao_3.inp -34.30168601758616 OK ( 10.53 sec) mao_4.inp -16.76483187199726 OK ( 10.20 sec) mao_5.inp -17.15424637321071 OK ( 3.15 sec) local_energy.inp -34.30165995965528 OK ( 3.65 sec) local_stress.inp -31.06560242697206 OK ( 16.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-8 (43 of 253) done in 171.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ot (63 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499797 OK ( 17.20 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505703 OK ( 16.67 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146388 OK ( 20.85 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349957 OK ( 28.66 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153639 OK ( 22.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mom-2 (50 of 253) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-1 (64 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-rel h2o-1.inp -75.93975427735420 OK ( 5.56 sec) h2o-2.inp -75.93978939363230 OK ( 5.52 sec) h2o-3.inp -75.94409355389035 OK ( 17.27 sec) h2o-4.inp -75.95928404001879 OK ( 18.60 sec) h2o-5.inp -75.51398967210901 OK ( 17.92 sec) Hg_rel.inp -19596.66535598086557 OK ( 37.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-rel (52 of 253) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ps-implicit-2-1 (65 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.02 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.92 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.13 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.92 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.98 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.10 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.29 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 ( 0.37 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.35 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.84 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.15 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.00 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.83 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.98 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.02 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.05 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.19 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.17 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.29 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.38 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.15 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.02 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.05 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.00 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.04 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.95 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.33 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.23 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.44 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.44 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.38 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.15 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.31 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.59 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 5.35 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.38 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.27 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.64 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 8.35 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 2.90 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.23 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.02 sec) UO2-4x4x4-core-shell-debug.inp 0.000013826220 OK ( 2.08 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.01 sec) UO2-4x4x4-autofit.inp -948.240950200096449 OK ( 1.21 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.17 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.34 sec) UO2-2x2x2-coord-0.inp -77.461096471996385 OK ( 0.17 sec) UO2-2x2x2-coord-1.inp -77.461096471996441 OK ( 0.14 sec) UO2-2x2x2-coord-2.inp -77.461096471996356 OK ( 0.16 sec) UO2-2x2x2-coord-3.inp -77.461096471996413 OK ( 0.17 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420373 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-7-1 (49 of 253) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-rtp-3 (66 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650711 OK ( 5.64 sec) si8_kerker.inp -31.15224294859111 OK ( 5.66 sec) si8_pulay.inp -31.16058546019677 OK ( 5.57 sec) si8_broy.inp -31.14863007620930 OK ( 5.62 sec) si8_pulay_md.inp -31.16148751713605 OK ( 20.34 sec) si8_pulay_skip.inp -31.16145405092682 OK ( 10.46 sec) si8_pulay_reduce.inp -31.16058546019688 OK ( 5.39 sec) si8_pulay_restore.inp -31.16058546019687 OK ( 5.50 sec) si8_pulay_inverse.inp -31.16058546019690 OK ( 4.86 sec) si8_pulay_inv_dbcsr.inp -31.16058546019498 OK ( 5.56 sec) si8_pulay_off.inp -33.01431207828086 OK ( 5.65 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986715 OK ( 5.39 sec) si8_pulay_mocubes.inp -31.16058546019682 OK ( 5.56 sec) si7c_kerker_test4.inp -32.89092890929136 OK ( 6.27 sec) si7c_kerker_test4_nopmix.inp -32.96309487122823 OK ( 6.38 sec) si7c_pulay_gapw.inp -32.83710556026508 OK ( 7.61 sec) si7c_broy_gapw.inp -32.76991775845797 OK ( 9.17 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208417 OK ( 10.57 sec) si7c_broy_gapw_a04_restart.inp -32.70494373738999 OK ( 1.94 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873949 OK ( 11.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-5 (46 of 253) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dft-vdw-corr-3 (67 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089177 OK ( 1.76 sec) H2O-hfx-2.inp -75.88215405089178 OK ( 1.85 sec) H2O-hfx-3.inp -75.90339016479550 OK ( 1.79 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 6.24 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 6.35 sec) H2O_pw.inp -3.7204188635 OK ( 3.60 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.53 sec) H2O_pw_b.inp -1.9046706475 OK ( 3.09 sec) 4H2O-disk.inp -301.75610704463833 OK ( 7.04 sec) 4H2O-mix-disk-ram.inp -301.75610704463816 OK ( 6.75 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463844 OK ( 16.61 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 15.48 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 10.61 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 11.06 sec) H2O-hfx-atprop.inp -16.95511512921457 OK ( 2.42 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.73 sec) H2O-hfx-ls-rtp.inp -16.83980778496802 OK ( 5.12 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496802 OK ( 5.25 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.33 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 12.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hfx (47 of 253) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-opt (68 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083589269 OK ( 9.43 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083132232 OK ( 27.56 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 2.85 sec) H2O-ADMMS.inp -16.85334183947307 OK ( 3.63 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905324 OK ( 28.16 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257252 OK ( 33.85 sec) O2-triplett-ADMMS.inp -31.21968910664896 OK ( 6.40 sec) H2O-ADMMS-OPTX.inp -16.85655784132822 OK ( 3.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-admm-qps (53 of 253) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hfx-block (69 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 48.73 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 48.43 sec) w512_pint_nose.inp 9.5780711530209164 OK ( 2.72 sec) w512_pint_gle.inp -3.5646497002021307 OK ( 3.59 sec) w512_pint_pile.inp 3.1079980573534933 OK ( 5.19 sec) w512_pint_piglet.inp 218.99114652708764 OK ( 35.55 sec) w512_pint_qtb_fp0.inp 3.1097152626527764 OK ( 6.12 sec) w512_pint_qtb_fp1.inp 3.1102704018036844 OK ( 5.83 sec) w512_pint_qtb_fp1-1.restart 8.5170440538050300 OK ( 6.50 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.52 sec) he32_density.inp -2.1415575929544179E-005 OK ( 6.92 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 31.89 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 11.34 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 29.85 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 29.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Pimd/regtest-2 (31 of 253) done in 293.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ls-rtp (70 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 46.22 sec) Ar_2.inp -1055.79170847234263 OK ( 3.71 sec) Ar_3.inp -1055.30526447111288 OK ( 3.88 sec) Al_1_4.inp -8.27931596226238 OK ( 40.21 sec) H_sym.inp - OK ( 1.56 sec) cc1.inp -45.64761389790377 OK ( 34.50 sec) cc2.inp -46.03625569798420 OK ( 36.46 sec) C_bs.inp -11.26359819446581 OK ( 3.25 sec) C_band1.inp -45.08915810850813 OK ( 13.21 sec) C_band2.inp -45.08915810850813 OK ( 12.87 sec) C_band3.inp -45.08903830921172 OK ( 17.86 sec) ccn1.inp 12.8455 OK ( 10.94 sec) ccn2.inp 12.8456 OK ( 16.50 sec) ccn3.inp 3.7586 OK ( 7.28 sec) ccn4.inp 3.7586 OK ( 10.32 sec) cc2_lri.inp -55.63725191169535 OK ( 19.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-kp-2 (33 of 253) done in 284.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/SE/regtest-force-mixing (71 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672483 OK ( 30.19 sec) H2plus2_implicit_md.inp -0.480570779548553 OK ( 21.39 sec) Hplus_dbl_cstr_md.inp -0.240556884153796 OK ( 11.25 sec) H2O_dbl_cstr_otcg.inp -17.21985837788871 OK ( 14.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ps-implicit-2-1 (65 of 253) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-xc (72 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.28 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.25 sec) h2o_pint_qs_nve.inp -17.137404051037024 OK ( 10.77 sec) h2o_pint_qs_nose.inp -17.129537082566614 OK ( 10.53 sec) h2o_pint_qs_nose_restart.inp -17.129536882619860 OK ( 10.09 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.15 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.17 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.18 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.16 sec) he32_only.inp -2.1415575929544179E-005 OK ( 57.06 sec) he32_only_restart.inp -1.4377236656991926E-005 OK ( 55.47 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 52.52 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 53.07 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 50.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Pimd/regtest-1 (30 of 253) done in 337.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hfx-wfn-fitting (73 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 22.39 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 23.66 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 23.91 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 27.23 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 23.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-slab (57 of 253) done in 123.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395037 OK ( 0.64 sec) NO2_lsd.inp -41.80953286582679 OK ( 2.08 sec) Ar-2.inp -21.04944231395037 OK ( 0.65 sec) Ar-3.inp -21.04610871679217 OK ( 0.45 sec) H2O_tddfpt.inp - OK ( 3.03 sec) H2O-tddfpt-saop.inp -17.25120086999110 OK ( 7.62 sec) Ar-4.inp -21.02354170107168 OK ( 1.16 sec) Ar-5.inp -20.99356122927982 OK ( 0.57 sec) pyridine.inp -57.88808976772958 OK ( 1.57 sec) Ar-12.inp -20.98454527375589 OK ( 0.20 sec) Ar-6.inp -63.10192148105104 OK ( 0.43 sec) Ar-7.inp -63.10192148105122 OK ( 0.45 sec) Ar-8.inp -63.10192148105124 OK ( 0.42 sec) Ar-9.inp -63.29915444324045 OK ( 0.71 sec) Ar-10.inp -63.29916456439260 OK ( 0.57 sec) Ar-11.inp -63.29916456439262 OK ( 0.59 sec) Ar-13.inp -21.19887770475323 OK ( 1.42 sec) K2.inp -0.37652979317666 OK ( 1.26 sec) H2.inp -1.06345574964566 OK ( 0.30 sec) H2O-geoopt.inp -17.15265559026884 OK ( 1.56 sec) H2O-fixed.inp -17.15247383327694 OK ( 1.56 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.52 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.56 sec) H2-inpp.inp - OK ( 0.36 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.50 sec) core_pp_1.inp -17.06757316686468 OK ( 0.29 sec) core_pp_2.inp -16.52445511182569 OK ( 0.60 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.10 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.54 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.37 sec) H2O-none.inp -17.64549062000245 OK ( 0.25 sec) H2O-noheader.inp -17.64549062000245 OK ( 0.31 sec) h4.t1.inp -2.09271001057910 OK ( 0.52 sec) h4.t2.inp -1.16908577343932 OK ( 0.52 sec) h4.t3.inp -2.02728809228925 OK ( 0.54 sec) h4.t4.inp 2.20545334174382 OK ( 0.57 sec) h4.t5.inp -2.09271001057910 OK ( 0.39 sec) h2.t1.inp -1.13667556232085 OK ( 4.30 sec) h2.t2.inp -1.13667556232085 OK ( 4.25 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 18.82 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.68 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.76 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.70 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.69 sec) Ne_debug.inp -34.33457110264385 OK ( 2.45 sec) ghost_md.inp 0.00000000000000 OK ( 1.91 sec) hf.inp -19.51410572395766 OK ( 0.25 sec) He_PBE.inp -1.14398524502662 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-1 (64 of 253) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-tddfpt (74 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-3 H+.inp 0.01842623370790 OK ( 0.62 sec) H+.TI.inp 0.01842623370778 OK ( 0.71 sec) He2H-.inp -0.64219584509867 OK ( 0.52 sec) H+-bloechl.inp 0.01842328533415 OK ( 0.40 sec) He2H-bloechl-md.inp -0.53855807719020 OK ( 0.74 sec) He2H-bloechl.inp -0.33998448719725 OK ( 0.36 sec) H2O-bloechl.inp -17.15579833529076 OK ( 2.40 sec) H2O-bloechl-Spl.inp -17.15578542650809 OK ( 2.50 sec) H2O-bloechl-restraint.inp -17.14839328266289 OK ( 2.80 sec) CN.inp 0.751382 OK ( 0.51 sec) rsgrid-dist-1.inp -1.71460241033641 OK ( 3.04 sec) 2H2O_bsse.inp -0.000221 OK ( 1.48 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.96 sec) 3H2O_bsse.inp -1.271011 OK ( 3.05 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.68 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.13 sec) H2O-langevin-1.inp -17.14549194468277 OK ( 1.09 sec) H2O-langevin-2.inp -17.14566019286769 OK ( 0.67 sec) H2O-ref-1.inp -17.14023455320291 OK ( 1.61 sec) H2O-ref-2.inp -17.14023455845743 OK ( 0.76 sec) H2O-ata.inp -17.14619644944921 OK ( 1.07 sec) CN-lowdin.inp 1.000000 OK ( 0.54 sec) H-ROKS.inp -0.47437344093798 OK ( 0.60 sec) N-ROKS.inp -9.72861898224379 OK ( 0.84 sec) O2-ROKS.inp -31.86289250218331 OK ( 2.71 sec) H+solv1.inp -0.10460403923658 OK ( 1.87 sec) H2O-solv.inp -14.76967241543180 OK ( 2.06 sec) H2O-solv2.inp -14.76967241543180 OK ( 2.18 sec) H2O-xc_none.inp -13.34544293762800 OK ( 1.42 sec) dynamics.inp -15.53408184298321 OK ( 0.52 sec) CH3OH.inp - OK ( 0.64 sec) rsgrid-dist-2.inp -17.15330028606844 OK ( 1.95 sec) rsgrid-dist-3.inp -16.47649111001151 OK ( 2.14 sec) dynamics-2.inp -17.19699427513602 OK ( 2.04 sec) ghost_overlap.inp -17.10554013359475 OK ( 1.67 sec) ghost_overlap_vdw.inp -17.10561530430205 OK ( 1.73 sec) NO2-mulliken.inp 1.000000 OK ( 2.45 sec) NO2-lowdin.inp 1.000000 OK ( 2.41 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053485 OK ( 0.70 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 4.91 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577838 OK ( 13.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-3 (62 of 253) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-tddfpt-stda (75 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-libxc (76 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.68 sec) base2.inp -4.08611630192434 OK ( 3.63 sec) base3.inp -4.08519715577319 OK ( 6.71 sec) str1.inp -4.08612900850098 OK ( 7.21 sec) str2.inp -32.67544573650541 OK ( 44.34 sec) str3.inp -4.08521550626912 OK ( 40.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/DFTB/regtest-scc-2 (60 of 253) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ps-implicit-2-2 (77 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543710 OK ( 0.53 sec) geo_opt_cg_2pnt.inp -35.282422123859703 OK ( 0.41 sec) geo_opt_cg_fit.inp -35.282422125840085 OK ( 0.84 sec) geo_opt_cg_gold.inp -35.282422125930843 OK ( 0.88 sec) geo_opt_lbfgs.inp -35.282422125160949 OK ( 0.30 sec) cell_opt_direct_bfgs.inp -35.644084205321498 OK ( 0.86 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340704 OK ( 1.02 sec) cell_opt_direct_cg_gold.inp -35.644084195146654 OK ( 2.54 sec) cell_opt_direct_lbfgs.inp -35.644084204265383 OK ( 0.44 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653699 OK ( 2.60 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151270611 OK ( 1.63 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938014 OK ( 3.88 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204451779 OK ( 3.50 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084193383307 OK ( 1.25 sec) cs_geo_opt_bfgs.inp -34.165775691655007 OK ( 0.47 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241986 OK ( 0.51 sec) cs_geo_opt_cg_fit.inp -34.165775838192282 OK ( 1.35 sec) cs_geo_opt_cg_gold.inp -34.165775835825627 OK ( 1.25 sec) cs_geo_opt_lbfgs.inp -34.165775670048397 OK ( 0.29 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233434 OK ( 0.60 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869048984 OK ( 0.84 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578953 OK ( 2.36 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212270 OK ( 0.47 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767904 OK ( 1.64 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395705943835 OK ( 1.03 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859425941 OK ( 2.00 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395853371889 OK ( 1.41 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395821610963 OK ( 1.15 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266725 OK ( 0.43 sec) cell_sym_cubic.inp -129.122479141510155 OK ( 2.43 sec) cell_sym_hexagonal.inp -129.052065329152555 OK ( 2.75 sec) cell_sym_monoclinic.inp -129.286370349514272 OK ( 2.58 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702734849 OK ( 2.54 sec) cell_sym_none.inp -129.286370380862536 OK ( 2.56 sec) cell_sym_orthorhombic.inp -129.286369452828467 OK ( 2.61 sec) cell_sym_rhombohedral.inp -129.034371050821392 OK ( 2.01 sec) cell_sym_tetragonal_ab.inp -129.236924428816110 OK ( 2.34 sec) cell_sym_tetragonal_ac.inp -129.221950279056500 OK ( 2.07 sec) cell_sym_tetragonal_bc.inp -129.123186086822187 OK ( 2.13 sec) cell_sym_tetragonal.inp -129.236924456767525 OK ( 2.21 sec) cell_sym_triclinic.inp -129.286370234003130 OK ( 2.72 sec) cell_opt_constraint_none.inp -1210.562919201176555 OK ( 1.47 sec) cell_opt_constraint_xy.inp -1210.460826328495841 OK ( 1.73 sec) cell_opt_constraint_z.inp -1210.524637046918770 OK ( 1.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-opt (68 of 253) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-1 (78 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.24 sec) ch2o-2.inp -5.75087368892706 OK ( 0.12 sec) ch2o-3.inp -5.75463060809440 OK ( 0.35 sec) H+.inp 0.23499952945092 OK ( 0.70 sec) ch2o-4.inp -5.75087369849491 OK ( 0.30 sec) ch2o-5.inp -5.75463063389103 OK ( 1.04 sec) ch2o.inp -5.75087391751537 OK ( 0.08 sec) ch2o-r.inp -5.75087391754637 OK ( 0.07 sec) ch2o-p.inp -5.75087391754637 OK ( 0.08 sec) co.inp -5.04980895105760 OK ( 0.06 sec) h2o-1.inp -130.55701160134765 OK ( 2.73 sec) h2o-2.inp -130.54671457542986 OK ( 2.40 sec) h2o-3.inp -130.53135445145838 OK ( 2.79 sec) h2o-4.inp -130.55701202522678 OK ( 2.66 sec) h2o.inp -130.41378131485678 OK ( 1.45 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 1.77 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.18 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.14 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.17 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.16 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.14 sec) h2o-5.inp -130.55701160134765 OK ( 3.29 sec) test-lsd.inp -5.75878702495213 OK ( 0.73 sec) fa_atprop.inp -5.75463073188988 OK ( 0.22 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.08 sec) h2o_atprop.inp -130.55609411129313 OK ( 9.09 sec) h2o_md.inp -130.43511524968486 OK ( 5.61 sec) h2o_emd.inp -4.06522754234820 OK ( 2.31 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.79 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.17 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 1.98 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.62 sec) h2o_disp1.inp -130.41378131485678 OK ( 1.57 sec) h2o_disp2.inp -130.75835613183952 OK ( 1.75 sec) h2o_disp3.inp -130.76542984866688 OK ( 7.96 sec) h2o-6.inp -131.25337252595793 OK ( 8.11 sec) h2o-7.inp -131.26536755467671 OK ( 11.21 sec) h2o-atprop1.inp -130.77763634728402 OK ( 10.85 sec) h2o-atprop2.inp -131.68099550861820 OK ( 11.03 sec) h2o-atprop3.inp -131.33465894123017 OK ( 6.72 sec) c_kp1.inp -13.76936383448729 OK ( 7.47 sec) c_kp2.inp -13.76786043591555 OK ( 7.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/DFTB/regtest-scc (59 of 253) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-6-2 (79 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ot C2H4-init.inp -12.67942273926146 OK ( 0.44 sec) C2H4.inp -13.40449179131766 OK ( 1.85 sec) He2_ddapc_constraint.inp -5.12409717641059 OK ( 2.47 sec) He2_ddapc_constraint-2.inp -45.93901095091699 OK ( 2.34 sec) He2_ddapc_constraint-3.inp -6.83736408154027 OK ( 3.15 sec) He2_none.inp -5.14307655580263 OK ( 1.25 sec) He2_none_full_all.inp -5.14633419449050 OK ( 2.94 sec) He2_none_full_single.inp -5.14635296460548 OK ( 2.58 sec) He2_none_full_inverse.inp -5.14635321499104 OK ( 2.59 sec) He2_lumos.inp - OK ( 6.48 sec) H2O-geo-ot-evals.inp -16.79779859561366 OK ( 1.09 sec) H2O-geo-ot-mols.inp -33.56384349082558 OK ( 2.22 sec) H2O-geo-ot-pdos.inp -17.11010057083354 OK ( 3.84 sec) H2O-geo-pdos.inp -17.11090886162131 OK ( 3.35 sec) H2O-geo-pdos_comp.inp -17.11090886166299 OK ( 4.86 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083339 OK ( 5.61 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 4.63 sec) H2O-geo-ot-lumo-all.inp -17.08951226957499 OK ( 3.54 sec) sic_ddapc_rt.inp -13.49756236388243 OK ( 1.31 sec) He2_ddapc_constraint-4.inp -5.11306984458369 OK ( 2.53 sec) H2-BECKE-MD.inp -1.22343353229859 OK ( 12.19 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115974 OK ( 6.68 sec) sic_energy.inp -16.68885651353141 OK ( 0.60 sec) C2H4-elf.inp -13.40989428421631 OK ( 1.69 sec) He_a_xyz.inp -2.79892971636483 OK ( 0.20 sec) He_a_xz.inp -2.79892418663802 OK ( 0.23 sec) He_a_yz.inp -2.79892418663802 OK ( 0.19 sec) He_a_xy.inp -2.79892418663802 OK ( 0.27 sec) He_a_x.inp -2.79892988624923 OK ( 0.30 sec) He_a_y.inp -2.79892988624923 OK ( 0.26 sec) He_a_z.inp -2.79892988624923 OK ( 0.31 sec) H2O-geo-dos-1.inp -17.11090886164497 OK ( 3.53 sec) H2O-geo-dos-2.inp -17.11090886164510 OK ( 3.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ot (63 of 253) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-12 (80 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718475 OK ( 4.00 sec) wfn_mix_1.inp -16.04727317022255 OK ( 1.76 sec) wfn_mix_2.inp -17.19408422718476 OK ( 8.44 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 5.71 sec) wfn_mix_loc-1.inp -16.86459883779004 OK ( 3.23 sec) wfn_mix_loc_mark-0.inp -17.18852591875700 OK ( 6.01 sec) wfn_mix_loc_mark-1.inp -16.75084004876602 OK ( 2.50 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 6.65 sec) H2O-delta-01.inp -16.81088193411482 OK ( 14.82 sec) H2O-delta-02.inp -17.17819891050897 OK ( 6.95 sec) H2O-delta-03.inp -16.81088185881683 OK ( 14.10 sec) H2O-delta-04.inp -17.17819854564582 OK ( 7.62 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 7.59 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 4.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-rtp-3 (66 of 253) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-lvlshift (81 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418980 OK ( 13.18 sec) H2-block-02.inp -5.92585104418980 OK ( 12.71 sec) H2-block-03.inp -5.92585104418980 OK ( 13.20 sec) H2-block-04.inp -5.92585104418980 OK ( 12.61 sec) H2-block-05.inp -6.05772455352328 OK ( 3.13 sec) H2-block-06.inp -5.79943194410651 OK ( 28.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hfx-block (69 of 253) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-plus_u (82 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903362 OK ( 7.49 sec) argon06.inp -85.18920856558643 OK ( 3.88 sec) argon07.inp -85.02497817793906 OK ( 8.30 sec) argon08.inp -85.02306261372576 OK ( 8.45 sec) argon09.inp -85.02787775598838 OK ( 4.88 sec) argon10.inp -85.02786470427137 OK ( 4.86 sec) argon11.inp -84.67837136855138 OK ( 8.55 sec) argon12.inp -84.67843111945507 OK ( 10.59 sec) argon13.inp -84.81673425605079 OK ( 6.57 sec) argon14.inp -84.69943317947232 OK ( 3.16 sec) argon-beef.inp -42.46387625350556 OK ( 15.18 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.43 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.67 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.17 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dft-vdw-corr-3 (67 of 253) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ps-implicit-1-3 (83 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227670 OK ( 10.76 sec) C-HF-q4-semi.inp 7.4532331251 OK ( 11.14 sec) C-rsPBE-q4-semi.inp 7.3738759826 OK ( 11.57 sec) C-rsPBE-q4-num.inp 7.3738759071 OK ( 3.46 sec) C-rsPBE-q4-num-herm.inp 7.3738758910 OK ( 2.73 sec) H-B3LYP-q1.inp 2.5428632391 OK ( 12.05 sec) O-B97-q6.inp 30.4819187954 OK ( 10.88 sec) O-PBE0-q6.inp 2055.4452387258 OK ( 22.16 sec) O_KG.inp 0.9385716530E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.10 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.37 sec) C_nlcc_3.inp 21.5221606169 OK ( 6.82 sec) C_nlcc_4.inp 1463.9197918323 OK ( 40.07 sec) upf1.inp -5.352864657647 OK ( 1.03 sec) upf2.inp -5.363886120382 OK ( 0.61 sec) ecp1.inp -5.362932801635 OK ( 0.14 sec) ecp2.inp -5.362932801635 OK ( 0.09 sec) ecp3.inp -14.882766372377 OK ( 0.13 sec) C_basis1.inp -37.747721651890 OK ( 0.29 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.41 sec) C_grb.inp -5.360945665362 OK ( 0.61 sec) Li_NLCC.inp 0.5527955347 OK ( 1.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/ATOM/regtest-pseudo (58 of 253) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-admm-4 (84 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.12 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 1.07 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 5.17 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 5.80 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.41 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.37 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 5.59 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.33 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.51 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.47 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 5.53 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 2.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-tddfpt (74 of 253) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/ATOM/regtest-1 (85 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055966 OK ( 3.83 sec) H2O-ls-emd-ewindow.inp 0.05293807927563 OK ( 2.77 sec) H2O-ls-emd-ngs.inp -17.02550719537807 OK ( 1.44 sec) H2O-ls-rtp-bch.inp -17.08907706662018 OK ( 1.54 sec) H2O-ls-rtp.inp -17.08907732641315 OK ( 2.37 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641315 OK ( 0.69 sec) H2O-ls-emd-scf-restart.inp -17.08906866055966 OK ( 1.09 sec) H2O-ls-emd-mcweeny.inp -17.08906866055955 OK ( 2.99 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336584 OK ( 1.16 sec) emd-KG.inp -18.11820168769541 OK ( 1.97 sec) H2plus-ls-rtp.inp -0.52809706445685 OK ( 1.93 sec) H2plus-ls-rtp2.inp -0.53624161700166 OK ( 1.88 sec) H2O-ls-emd-mixing.inp -17.08894042536344 OK ( 5.98 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816873 OK ( 60.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ls-rtp (70 of 253) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gw-ic-model (86 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-kp-1 c_1.inp -45.10384660417698 OK ( 12.16 sec) c_2.inp -45.68042106170512 OK ( 20.43 sec) c_3.inp -45.66762356227654 OK ( 14.51 sec) c_4.inp -45.66762356227654 OK ( 14.43 sec) c_5.inp -46.02680478899998 OK ( 8.52 sec) c_6.inp -45.65758013574234 OK ( 8.83 sec) c_gapw.inp -302.06260708591515 OK ( 16.77 sec) c_gapwxc.inp -45.66746891470727 OK ( 16.64 sec) cn_1.inp -49.27303752712965 OK ( 20.87 sec) c_dos.inp -45.65699752126600 OK ( 67.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-kp-1 (55 of 253) done in 204.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-almo-md (87 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 4.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gw-ic-model (86 of 253) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-pao-1 (88 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/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 ( 0.01 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 ( 0.02 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195051 OK ( 12.72 sec) 3H2_PBE.inp -0.79527067237614 OK ( 20.57 sec) 1H2_PBEsol.inp -1.14060061541948 OK ( 13.51 sec) 3H2_PBEsol.inp -0.77570074529871 OK ( 21.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-xc (72 of 253) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ri-mp2 (89 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626887047 OK ( 25.43 sec) H2O_mixed_periodic_planar.inp -17.23057683721702 OK ( 29.15 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192010 OK ( 16.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ps-implicit-2-2 (77 of 253) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-almo-2 (90 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 5.72 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 14.53 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 3.69 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.20 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.27 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.78 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 6.10 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 2.88 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 4.17 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 3.78 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.83 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 3.99 sec) water_xTB.inp 0.185374E+00 OK ( 10.03 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 10.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-tddfpt-stda (75 of 253) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nonortho (91 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 92.32 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 20.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/SE/regtest-force-mixing (71 of 253) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gapw-4 (92 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.18 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.29 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.11 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.12 sec) water_massive.inp -0.643671130284E+01 OK ( 0.95 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.31 sec) acn-3.inp - OK ( 1.17 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.18 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.13 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.14 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.14 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.75 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.42 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.87 sec) test_pair.inp -0.138093943980071 OK ( 0.06 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 0.90 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.12 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.31 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.30 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.24 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.17 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.42 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.43 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.13 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.23 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.58 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.61 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.59 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.59 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.59 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.29 sec) interface.inp -0.582242994901E+00 OK ( 0.09 sec) interface-2.inp - OK ( 0.08 sec) mfi_geo.inp 0.1229559807 OK ( 0.74 sec) mfi_geo2.inp 0.0119785072 OK ( 1.18 sec) mfi_geo3.inp 0.0000039863 OK ( 1.56 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.79 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.91 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.77 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.85 sec) argon_opt_cell.inp -0.1961398240 OK ( 7.96 sec) argon_opt_cell_ks.inp -0.1951723740 OK ( 6.12 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.06 sec) Si_tersoff.inp -4.9278652447 OK ( 2.52 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.52 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.52 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.13 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 ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-12 (80 of 253) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/SE/regtest (93 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205314622 OK ( 0.43 sec) H2O-qmmm-gauss-1.inp -16.70851092184273 OK ( 5.29 sec) H2O-qmmm-gauss-2.inp -16.86188849952112 OK ( 0.97 sec) H2O-qmmm-gauss-3.inp -16.83342020737274 OK ( 1.01 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.75 sec) H2O-qmmm-gauss-5.inp -16.86188849952111 OK ( 0.93 sec) H2O-qmmm-gauss-6.inp -16.78375982393609 OK ( 0.78 sec) H2O-qmmm-gauss-7.inp -16.89896479548617 OK ( 0.75 sec) H2O-qmmm-gauss-8.inp -16.87501328403043 OK ( 0.70 sec) H2O-qmmm-gauss-9.inp -16.69361998788434 OK ( 0.63 sec) H2O-qmmm-gauss-10.inp -16.76034008277714 OK ( 0.57 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.05 sec) H2O-qmmm-gauss-12.inp -16.85836829399436 OK ( 0.77 sec) H2O-qmmm-gauss-13.inp -16.67363982385216 OK ( 1.59 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.47 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.65 sec) H2O-qmmm-gauss-15.inp -17.1591059586 OK ( 1.01 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.43 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.49 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 2.54 sec) H2O-qmmm-gauss-19.inp -17.4328106396 OK ( 2.58 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136430 OK ( 16.43 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620357933 OK ( 23.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-1 (78 of 253) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-7-2 (94 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142586 OK ( 2.15 sec) H2O-rks-otcg.inp 0.00810424620902 OK ( 2.65 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 2.10 sec) H2O-uks-otcg.inp 0.00708256744793 OK ( 3.90 sec) H2O-rks-diag-mulliken.inp 0.04016461164773 OK ( 2.33 sec) H2O-rks-otcg-mulliken.inp 0.04016161480861 OK ( 3.09 sec) H2O-uks-diag-mulliken.inp 0.04340477282840 OK ( 2.32 sec) H2O-uks-otcg-mulliken.inp 0.04340807277141 OK ( 3.42 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 1.01 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.32 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 1.37 sec) H2O-uks-otcg-lowdin.inp 0.03279099851149 OK ( 1.66 sec) H2O-rks-u_ramping.inp 0.04016157904955 OK ( 6.68 sec) H2O-uks-u_ramping.inp 0.04016672562798 OK ( 10.16 sec) H2O-rks-u_ramping_reset.inp 0.04016030371267 OK ( 8.48 sec) H2O-uks-u_ramping_reset.inp 0.04016518519723 OK ( 13.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-plus_u (82 of 253) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nmr-uks-1 (95 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525971 OK ( 4.86 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448826015 OK ( 4.01 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205542259 OK ( 4.67 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448826014 OK ( 4.03 sec) MD-1.inp -8.09070010111086 OK ( 16.95 sec) MD-2_OT.inp -8.08815690731978 OK ( 16.88 sec) MD-2_no_OT.inp -8.08817594713599 OK ( 16.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-admm-4 (84 of 253) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hfx-periodic (96 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223786 OK ( 9.65 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 10.04 sec) c2h2-gpw-off.inp -12.47387109223785 OK ( 9.16 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.41 sec) c2h2-gpw-reduce.inp -12.47387109223785 OK ( 9.62 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.10 sec) c2h2-gpw-restore.inp -12.47387109223785 OK ( 8.75 sec) c2h2-gpw-restore.inp 0.261219 OK ( 8.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-lvlshift (81 of 253) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hybrid-4 (97 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071334 OK ( 12.22 sec) CH3-PBE0.inp -7.36936246287985 OK ( 8.37 sec) CH3-PBE0_TC.inp -7.35880126707159 OK ( 21.44 sec) CH4-HSE06.inp -8.07752172778787 OK ( 8.16 sec) CH4-HSE06_2.inp -8.07752172778788 OK ( 8.06 sec) CH4-HSE06_TC_2.inp -8.07752172778788 OK ( 13.12 sec) CH4-rsLDA.inp -8.07876568953410 OK ( 9.40 sec) CH4-PBE0.inp -8.07859057522756 OK ( 6.06 sec) CH4-PBE0_TC.inp -8.06493647354305 OK ( 12.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hfx-wfn-fitting (73 of 253) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gapw (98 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/ATOM/regtest-1 Ac.inp -24338.791030113967 OK ( 0.11 sec) Ag.inp -5315.691187428856 OK ( 0.59 sec) Al.inp -242.815232497782 OK ( 0.25 sec) Am.inp -30427.792798441234 OK ( 0.48 sec) Ar.inp -526.694446799817 OK ( 0.33 sec) As.inp -2260.822276847669 OK ( 0.38 sec) At.inp -21838.167125322670 OK ( 0.10 sec) Au.inp -19017.203789897983 OK ( 0.18 sec) Ba.inp -8135.267022793084 OK ( 0.15 sec) Be.inp -12.028666750855 OK ( 0.05 sec) Bi.inp -21538.492056252177 OK ( 0.66 sec) B.inp -24.642996122822 OK ( 0.31 sec) Bk.inp -29092.102935137125 OK ( 0.27 sec) Br.inp -2573.230344502086 OK ( 0.05 sec) Ca.inp -36.624348718726 OK ( 0.09 sec) Cd.inp -4755.162250522524 OK ( 0.03 sec) Ce.inp -7580.953295739564 OK ( 0.23 sec) Cf.inp -32945.088998310399 OK ( 0.13 sec) C.inp -37.800453482379 OK ( 0.29 sec) Cl.inp -12.014421996940 OK ( 0.11 sec) Cm.inp -32145.587504854881 OK ( 0.11 sec) Co.inp -1380.064008932947 OK ( 0.28 sec) Cr.inp -1048.280115347603 OK ( 0.28 sec) Cs.inp -7783.852858866893 OK ( 0.40 sec) Cu.inp -1660.947580362264 OK ( 0.43 sec) Dy.inp -12424.359254432300 OK ( 0.33 sec) Er.inp -13365.376348109576 OK ( 0.34 sec) Es.inp -28975.418149043002 OK ( 0.04 sec) Eu.inp -11038.900942216116 OK ( 0.31 sec) Fe.inp -1269.185907354047 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344717 OK ( 0.27 sec) Fr.inp -24256.533496929886 OK ( 0.33 sec) Ga.inp -141.305136524844 OK ( 0.09 sec) Gd.inp -10382.687670791551 OK ( 0.21 sec) Ge.inp -2076.605271023548 OK ( 0.58 sec) He.inp -2.855160426154 OK ( 0.05 sec) Hf.inp -14315.157855084752 OK ( 0.14 sec) Hg.inp -18489.969415112209 OK ( 0.63 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656390 OK ( 0.35 sec) I.inp -6277.337937891363 OK ( 0.02 sec) In.inp -5742.002592064526 OK ( 0.34 sec) Ir.inp -16809.392853649326 OK ( 0.46 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503378 OK ( 0.09 sec) La.inp -8907.178393447972 OK ( 0.08 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558776 OK ( 0.31 sec) Lu.inp -13847.754838320019 OK ( 0.16 sec) Md.inp -32034.920390459196 OK ( 0.20 sec) Mg.inp -199.838235999810 OK ( 0.03 sec) Mn.inp -1148.426745992361 OK ( 0.17 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900050 OK ( 0.61 sec) Nb.inp -3788.706944734599 OK ( 0.20 sec) Nd.inp -9285.360557295478 OK ( 0.56 sec) Ne.inp -128.741292431383 OK ( 0.46 sec) Ni.inp -1507.584369129010 OK ( 0.41 sec) N.inp -54.324392743876 OK ( 0.13 sec) No.inp -32781.062987846919 OK ( 0.15 sec) Np.inp -26324.227023421896 OK ( 0.13 sec) O.inp -74.916452218172 OK ( 0.09 sec) Os.inp -16293.593739778886 OK ( 0.18 sec) Pa.inp -25009.637645804276 OK ( 0.34 sec) Pb.inp -19523.620036653556 OK ( 0.39 sec) Pd.inp -4937.941493761926 OK ( 0.46 sec) P.inp -341.025422074613 OK ( 0.74 sec) Pm.inp -9651.249736044887 OK ( 0.31 sec) Po.inp -20670.502303047550 OK ( 0.23 sec) Pr.inp -8895.969300207928 OK ( 0.17 sec) Pt.inp -16995.855824396451 OK ( 0.14 sec) Pu.inp -27028.459891878887 OK ( 0.65 sec) Ra.inp -14723.104398983764 OK ( 0.13 sec) Rb.inp -2936.319637163681 OK ( 0.41 sec) Re.inp -15779.783125021448 OK ( 0.13 sec) Rh.inp -4682.991529519682 OK ( 0.07 sec) Rn.inp -21819.776384259429 OK ( 0.51 sec) Ru.inp -4438.882360361501 OK ( 0.25 sec) Sb.inp -6310.230407621418 OK ( 0.23 sec) Sc.inp -758.665287388328 OK ( 0.17 sec) Se.inp -2401.120959563851 OK ( 0.31 sec) Si.inp -289.360567005379 OK ( 0.26 sec) S.inp -398.093297681921 OK ( 0.27 sec) Sm.inp -10038.122558654819 OK ( 0.44 sec) Sn.inp -6019.814831869675 OK ( 0.28 sec) Sr.inp -3129.388218546491 OK ( 0.16 sec) Ta.inp -14795.474901677400 OK ( 0.28 sec) Tb.inp -11229.649115708395 OK ( 0.17 sec) Tc.inp -4206.714144398898 OK ( 0.15 sec) Te.inp -6614.277191170426 OK ( 0.30 sec) Th.inp -24362.665311390028 OK ( 0.37 sec) Ti.inp -849.069869775763 OK ( 0.28 sec) Tl.inp -18964.980392422702 OK ( 0.17 sec) Tm.inp -12943.673231341258 OK ( 0.47 sec) U.inp -25598.130377186186 OK ( 0.68 sec) V.inp -941.660675122609 OK ( 0.09 sec) W.inp -15283.018032218446 OK ( 0.28 sec) Xe.inp -5307.534782330842 OK ( 0.18 sec) Yb.inp -13395.794054369177 OK ( 0.16 sec) Y.inp -3333.557345854178 OK ( 0.14 sec) Zn.inp -1699.535304184783 OK ( 0.07 sec) Zr.inp -3536.662607697593 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/ATOM/regtest-1 (85 of 253) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nmr-6 (99 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012311 OK ( 18.22 sec) Ar_mixed_planar.inp -21.07446762463886 OK ( 16.15 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739779 OK ( 2.67 sec) Ar_spatial_dep_dielec.inp -33.08869360711062 OK ( 10.60 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132464 OK ( 32.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ps-implicit-1-3 (83 of 253) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ot-1 (100 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249668 OK ( 20.40 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 19.55 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272435 OK ( 20.10 sec) si8_noort_broy_wc_direct_ene.inp 555.1771782070 OK ( 20.87 sec) si8_lsd_broy_stm.inp -30.92831595126393 OK ( 7.51 sec) si8_lsd_broy_wc_ene.inp 1440.4655685628 OK ( 6.17 sec) si8_lsd_broy_wc.inp 2032.3788465759 OK ( 6.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-6-2 (79 of 253) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest-2-2 (101 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581151 OK ( 4.23 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470411 OK ( 3.73 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455466 OK ( 3.37 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474722 OK ( 6.03 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581152 OK ( 3.49 sec) H2O-hybrid-tpssh_libxc.inp -76.40913833393621 OK ( 4.18 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455855 OK ( 6.16 sec) H2O-tpssx_libxc.inp -33.88300963208439 OK ( 3.21 sec) diamond_br89_libxc_uks.inp -11.06581614908315 OK ( 55.20 sec) diamond_br89_libxc.inp -11.06581614908315 OK ( 27.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-libxc (76 of 253) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gapw-1 (102 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916493 OK ( 1.22 sec) H2_pao_exp.inp -1.160920889695268 OK ( 11.48 sec) H2_pao_fock.inp -1.160920879047351 OK ( 9.99 sec) H2_pao_rotinv.inp -1.160920882476075 OK ( 2.98 sec) H2_pao_gth.inp -1.160920853934881 OK ( 6.18 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.48 sec) H2_pao_exp_checkgrad.inp - OK ( 1.58 sec) H2_pao_fock_checkgrad.inp - OK ( 2.93 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.84 sec) H2_pao_gth_checkgrad.inp - OK ( 5.60 sec) H2_pao_fock_checkforces.inp - OK ( 3.69 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.35 sec) H2O_hybrid_ML.inp -17.187378917527187 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-pao-1 (88 of 253) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ps-implicit-1-1 (103 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207360511 OK ( 14.51 sec) almo-md-full-x-then-scf.inp -136.986095054992091 OK ( 20.88 sec) almo-md-no-aspc.inp -136.473484272127621 OK ( 7.20 sec) xalmo-scf-md.inp -136.705599283542426 OK ( 13.89 sec) almo-md.inp -136.622582484209630 OK ( 8.41 sec) almo-md-wannier.inp -136.473478973445538 OK ( 5.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-almo-md (87 of 253) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-pao-4 (104 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877219 OK ( 11.90 sec) RI_MP2_H2O_MME.inp -17.054236987687052 OK ( 3.72 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399839594 OK ( 8.32 sec) RI_MP2_CH3.inp -7.284101370683206 OK ( 5.71 sec) opt_basis_O_ext_init.inp -0.09704622628315 OK ( 8.46 sec) opt_basis_O_auto_gen.inp -0.09700205394789 OK ( 9.99 sec) opt_basis_O_num_func.inp -0.09706573612001 OK ( 8.82 sec) RI_MP2_CH3_auto.inp -7.283986189880473 OK ( 5.65 sec) RI_MP2_H2O_svd.inp -17.049450979836433 OK ( 4.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ri-mp2 (89 of 253) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-kind (105 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420345 OK ( 0.17 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420373 OK ( 0.19 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.35 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310768 OK ( 0.34 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672430 OK ( 0.45 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742051 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333527 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699479 OK ( 0.57 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934863 OK ( 0.54 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535921 OK ( 0.39 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.33 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843913 OK ( 0.42 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997892 OK ( 0.37 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055564 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735395 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106147 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.56 sec) UO2-switch2binary_restart-1.inp -77.426302152734991 OK ( 0.50 sec) UO2-switch2binary_restart-2.inp -77.379440574248093 OK ( 0.48 sec) UO2-switch2binary_restart-3.inp -77.372160495539987 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763579 OK ( 0.63 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559258 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520625 OK ( 0.86 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293475 OK ( 0.94 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617155 OK ( 1.11 sec) UO2-2x2x2-genpot_units.inp -77.461096432231258 OK ( 0.54 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232709 OK ( 0.41 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309727 OK ( 0.64 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722444 OK ( 0.45 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219625 OK ( 0.93 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455260 OK ( 0.41 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101376 OK ( 0.65 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553617999 OK ( 0.48 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460235 OK ( 0.92 sec) UO2-2x2x2-cascade-1.inp -77.223324647988477 OK ( 2.37 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455260 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115036 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089781 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266506 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972937 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232652 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377226 OK ( 0.48 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543757 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915266 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499217 OK ( 0.37 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070765 OK ( 0.47 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774069969 OK ( 0.22 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070836 OK ( 0.24 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845383 OK ( 0.65 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827853001 OK ( 0.23 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855132 OK ( 0.24 sec) UO2-4x4x4-fixd.inp -619.588154772232429 OK ( 0.72 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.18 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.35 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.63 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-7-2 (94 of 253) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-polar (106 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nonortho graphite.inp -0.195249325145E+02 OK ( 1.47 sec) graphite2.inp -0.197272966937E+02 OK ( 1.66 sec) graphite3.inp -0.195249325147E+02 OK ( 1.71 sec) graphite-stm.inp - OK ( 13.63 sec) graphite-lumo.inp -15.517030 OK ( 3.42 sec) graph_b111.inp 2.15956187930E+01 OK ( 20.78 sec) graph_b111_gapw.inp 1.70660769658E+01 OK ( 28.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nonortho (91 of 253) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-5 (107 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.93 sec) CH4-PBE0_TC.inp -7.94392207394996 OK ( 5.58 sec) CH3-PBE0_TC.inp -7.34351803811808 OK ( 6.16 sec) CH3-PBE0_TC_LRC.inp -7.35848767039029 OK ( 10.14 sec) CH4-PBE0_TC_LRC.inp -7.96099821193448 OK ( 7.61 sec) farming-1.inp - OK ( 11.75 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196707867139 OK ( 1.63 sec) Ne-periodic-shortrange.inp -772.98184640121065 OK ( 9.96 sec) wB97X-V.inp -1.11098988553847 OK ( 3.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hybrid-4 (97 of 253) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nmr-1 (108 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504308844 OK ( 2.64 sec) H2O-trunc-auto.inp -75.99943504308848 OK ( 2.78 sec) H2O-coul-0.inp -76.02314790926953 OK ( 1.83 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 5.06 sec) CH3-trunc-auto.inp -39.13005530688505 OK ( 3.61 sec) CH3-trunc-1.inp -39.36116309707160 OK ( 4.45 sec) CH3-trunc-auto-md.inp -0.387264302017E+02 OK ( 8.37 sec) CH3-coul-0.inp -39.39910229689149 OK ( 4.15 sec) h2o-respa.inp -76.02310918722918 OK ( 18.29 sec) h2o-respa_restart.inp -76.02267217094250 OK ( 12.37 sec) H2O-id-auto.inp -88.00800458675087 OK ( 1.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hfx-periodic (96 of 253) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ot-2 (109 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.53 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.32 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.69 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.49 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.83 sec) no-gapw-1.inp 0.239535E+04 OK ( 4.38 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.04 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.55 sec) no-gapw-4.inp 0.329470E+03 OK ( 4.27 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.52 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.67 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.33 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 4.36 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 4.65 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.19 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.77 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.39 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.21 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.24 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.44 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.46 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nmr-6 (99 of 253) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-almo-1 (110 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.59 sec) mol.inp -0.713831957463E+02 OK ( 20.38 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.24 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.21 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.03 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.05 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.17 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.11 sec) water_3_full.inp -12.8190719912 OK ( 0.80 sec) water_3_full_num.inp -12.8190719693 OK ( 0.78 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.58 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.47 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.58 sec) zwitt.inp -0.336338875788E+02 OK ( 3.33 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 7.96 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 8.15 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 7.69 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 9.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/SE/regtest (93 of 253) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-1-4 (111 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ot-1 H2O.inp -17.13993294347298 OK ( 1.36 sec) H2O-print.inp -17.13993294347299 OK ( 3.58 sec) H2O-OT-1.inp -17.13993288711861 OK ( 1.52 sec) H2O-OT-2.inp -17.13993271169254 OK ( 1.28 sec) H2O-OT-3.inp -17.14010565296108 OK ( 4.44 sec) H2O-OT-4.inp -17.13983663796184 OK ( 0.83 sec) H2O-OT-5.inp -17.14028120016564 OK ( 0.45 sec) H2O-OT-6.inp -17.14023441038936 OK ( 2.21 sec) H2-1.inp -0.81434928939898 OK ( 2.15 sec) H2-2.inp -0.80551808334131 OK ( 1.98 sec) H2-3.inp -0.81893458480549 OK ( 2.08 sec) Ar-14.inp -20.95260103651522 OK ( 0.28 sec) Ar-15.inp -20.94915328744420 OK ( 0.43 sec) Ar-16.inp -20.95260103651522 OK ( 0.29 sec) Ar-17.inp -20.94915310647788 OK ( 0.34 sec) Ar-18.inp -20.95260103651521 OK ( 0.31 sec) Ar-19.inp -20.94915329488905 OK ( 0.40 sec) Ar-20.inp -20.95260103651521 OK ( 0.26 sec) Ar-21.inp -20.94915329581138 OK ( 0.31 sec) H2O-7.inp -16.61131960956055 OK ( 0.40 sec) H2O-8.inp -16.81098263922690 OK ( 1.35 sec) H2O-9.inp -16.81101028393628 OK ( 0.84 sec) H2O-10.inp -16.81101154661028 OK ( 0.88 sec) H2O-OT-ASPC-1.inp -17.13993294752103 OK ( 2.42 sec) H2O-OT-ASPC-2.inp -17.13994191008369 OK ( 1.78 sec) H2O-OT-ASPC-3.inp -17.13994199189055 OK ( 2.83 sec) H2O-OT-ASPC-4.inp -17.13994198373840 OK ( 2.65 sec) H2O-OT-ASPC-5.inp -17.13993068768177 OK ( 1.31 sec) H2O-OT-ASPC-6.inp -17.13941008478001 OK ( 1.38 sec) H2O-bs_input.inp -17.13993294347298 OK ( 1.22 sec) H2O-broyden-1.inp -17.16150836032279 OK ( 2.54 sec) H2O-broyden-2.inp -17.16049547937286 OK ( 2.57 sec) H2O-inverse_up.inp -17.14017488222621 OK ( 2.11 sec) H2O-magnetic.inp 0.00000000 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ot-1 (100 of 253) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest-3-4 (112 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681255E+03 OK ( 5.77 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 6.13 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 5.60 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.83 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 6.36 sec) O2-UKS-NMR-6.inp 0.681793E+03 OK ( 6.15 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 5.93 sec) O2-UKS-NMR-8.inp 0.681849E+03 OK ( 6.14 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 5.98 sec) O2-UKS-NMR-10.inp 0.681338E+03 OK ( 6.03 sec) O2-UKS-NMR-11.inp 0.681804E+03 OK ( 6.31 sec) O2-UKS-NMR-12.inp 0.681010E+03 OK ( 6.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nmr-uks-1 (95 of 253) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mp2-3 (113 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488247992 OK ( 2.40 sec) ZrF2-PM6.inp -986.05934590963420 OK ( 0.60 sec) Hg_cat.inp -17.60873200000000 OK ( 0.11 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 ( 0.03 sec) Fe2.inp -841.18110698087821 OK ( 0.24 sec) FeC.inp -545.05816363206486 OK ( 0.22 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.17 sec) FeH_7cat.inp -144.32569270051391 OK ( 0.12 sec) FeH_8cat.inp -46.77363824958211 OK ( 0.21 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348173 OK ( 1.94 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488245809 OK ( 2.53 sec) CH3Cl2.inp -675.24590158166995 OK ( 1.31 sec) c2h5cl.inp -567.95662868872773 OK ( 10.96 sec) sio2.inp -655.26147156432012 OK ( 3.43 sec) stp1.inp -1789.84713338782421 OK ( 0.17 sec) stp2.inp -1866.80999960499639 OK ( 0.30 sec) stp3.inp -1830.57737362865578 OK ( 0.25 sec) stp4.inp -1855.59205973407757 OK ( 0.23 sec) stp6.inp -1789.84713338782490 OK ( 0.17 sec) scan_zn_1w_cp2k.inp -282.31129947389434 OK ( 1.50 sec) zn_1w_debug.inp -329.29454943710687 OK ( 9.60 sec) H2O-32.inp -10178.11028409481332 OK ( 5.14 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.29 sec) 2h2o_disp1.inp -649.05174548613707 OK ( 0.17 sec) 2h2o_disp2.inp -649.05174548613707 OK ( 0.21 sec) 2h2o_disp3.inp -649.14047694571343 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest-2-2 (101 of 253) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sccs-2 (114 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414023 OK ( 0.81 sec) H2O-gapw-all.inp -75.88129901177513 OK ( 0.92 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.37 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.42 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.36 sec) H2O-gapwxc-gth.inp -17.16421780562360 OK ( 2.02 sec) H2S-gapw.inp -11.26886317831864 OK ( 0.68 sec) HF_gapw_all_LB.inp -98.78814781392839 OK ( 0.97 sec) OF_gapw_all_lsd_LB.inp -174.10093735008772 OK ( 2.06 sec) H-gapw-all.inp -0.49303180665609 OK ( 0.41 sec) He2-all.inp -5.00398521082511 OK ( 0.67 sec) He2-all-md.inp -5.02915069972224 OK ( 3.62 sec) H2O-gapw-gth-pvh.inp -17.16034506414024 OK ( 0.82 sec) H2O-gapw-all_noortho.inp -75.88145710711738 OK ( 1.85 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.66 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.60 sec) Be_GAPW.inp -14.78558413889862 OK ( 0.59 sec) Na_atom.inp -154.80563563673664 OK ( 3.88 sec) h2o_dist.inp -17.10541211309398 OK ( 1.92 sec) H2S-gapw-gop.inp -11.25667348799601 OK ( 2.14 sec) H2S-gapw-ot.inp -11.03318649928451 OK ( 0.78 sec) H2S-gapw-gop-ot.inp -11.25777225805369 OK ( 2.30 sec) xrd.inp - OK ( 1.07 sec) HF_gapw_TPSS.inp -100.48682767841790 OK ( 29.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gapw (98 of 253) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dm-ls-scf-3 (115 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gapw-4 CO.inp -111.98853660284666 OK ( 0.77 sec) CO_xastpxfh.inp -92.34078808086048 OK ( 2.37 sec) CO_xastpxfh_locall.inp -92.76703520816112 OK ( 2.87 sec) CO_xastpxfh_150Ry.inp -92.84739365620254 OK ( 3.53 sec) CO_xastpxfh_pdos.inp -92.34078808086048 OK ( 2.64 sec) H2O_gpw.inp -17.10774257570955 OK ( 3.21 sec) Ne-BP.inp -128.04346037104079 OK ( 2.78 sec) H2O_gpw_full_gapw.inp -17.10774257570919 OK ( 3.23 sec) H2O_Onopaw.inp -17.10774257570921 OK ( 3.31 sec) H2O_allnopaw.inp -16.14000416638309 OK ( 30.68 sec) H2O_Hnopaw_pp.inp -14.67461500142804 OK ( 0.55 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.57 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.60 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.79 sec) H2O_Onopaw_gop.inp -17.10699808931168 OK ( 3.00 sec) Fe.inp -1169.32261586005870 OK ( 0.73 sec) H2O_constant_extpot_GAPW.inp -17.15693243216137 OK ( 4.32 sec) H2O_uniform_efield_GAPW.inp -17.15696477358695 OK ( 7.29 sec) O2_xas_beta_spin.inp -20.79715367779681 OK ( 7.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gapw-4 (92 of 253) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hole-funct (116 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005917 OK ( 6.02 sec) H2_dist_0.9_pao.inp -1.153696829899787 OK ( 6.58 sec) H2_dist_1.2_pao.inp -1.105593015895770 OK ( 5.55 sec) H2_dist_0.9_GP.inp -1.153605590905315 OK ( 0.58 sec) H2_dist_0.9_NN.inp -1.153602373736263 OK ( 2.94 sec) H2_dist_0.9_LAZY.inp -1.153510619363293 OK ( 0.64 sec) H2_GP_pot_checkforces.inp - OK ( 4.45 sec) H2_GP_overlap_checkforces.inp - OK ( 4.02 sec) H2_GP_r12_checkforces.inp - OK ( 4.33 sec) H2_LAZY_checkforces.inp - OK ( 4.82 sec) H2_NN_r12_checkforces.inp - OK ( 6.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-pao-4 (104 of 253) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/MC/regtest (117 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703096 OK ( 12.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sccs-2 (114 of 253) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest-3-2 (118 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725421987 OK ( 6.14 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266039 OK ( 7.62 sec) Ar_mixed_cuboidal.inp -21.07447022552227 OK ( 16.62 sec) Ar_mixed_cylindrical.inp -21.07447169544774 OK ( 17.42 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467385 OK ( 1.75 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467386 OK ( 1.78 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550850 OK ( 5.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ps-implicit-1-1 (103 of 253) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-bs (119 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.53 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 9.46 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 3.99 sec) H2O_md_polar.inp 0.635494006655 OK ( 23.59 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.33 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.41 sec) h2o_LRraman_LRI.inp 0.004262819750 OK ( 2.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-polar (106 of 253) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dft-filtermat (120 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276502 OK ( 7.39 sec) CH3_GPW.inp -7.299545357478633 OK ( 13.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mp2-3 (113 of 253) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nmr-4 (121 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-kind ch2o_1.inp -22.56644338703113 OK ( 0.74 sec) ch2o_2.inp -22.56644338703113 OK ( 0.78 sec) ch2o_3.inp -59.93603129436804 OK ( 0.77 sec) ch2o_4.inp -59.93603129436816 OK ( 0.83 sec) ch2o_5.inp -22.56644338703113 OK ( 0.71 sec) ch2o_6.inp -59.93603129436838 OK ( 0.66 sec) ch2o_7.inp -22.56644338703113 OK ( 0.74 sec) ch2o_8.inp -22.56644338703113 OK ( 0.76 sec) ch2o_9.inp -22.56644338703113 OK ( 0.63 sec) H2_upf.inp -1.13501864234600 OK ( 7.66 sec) H2O_upf.inp -17.11482706679173 OK ( 12.98 sec) CH2O_upf.inp -22.74202860997613 OK ( 18.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-kind (105 of 253) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-7 (122 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649560534 OK ( 4.51 sec) almo-no-deloc.inp -137.557304847837202 OK ( 4.09 sec) s-almo-no-deloc.inp -376.101195108669060 OK ( 9.29 sec) s-almo-no-deloc-odd-ne.inp -115.255611340437568 OK ( 8.70 sec) FH-chain.inp -98.108319996507461 OK ( 4.48 sec) ion-pair.inp -115.006279639492561 OK ( 40.71 sec) LiF.inp -127.539319485673857 OK ( 19.59 sec) zero-electron-frag.inp -98.728605260075170 OK ( 7.62 sec) matrix-iterate.inp -127.379124535160557 OK ( 24.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-almo-2 (90 of 253) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-pol (123 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gapw-1 CO.inp -110.24233125201617 OK ( 0.35 sec) CO_xastphh.inp -100.25171072116846 OK ( 0.68 sec) CO_xastphh_r.inp -90.51322995242413 OK ( 1.60 sec) CO_xastpfh.inp -79.09997117400289 OK ( 2.10 sec) CH3SH_xastpfh_overlap.inp -430.51912534155213 OK ( 18.80 sec) CH3SH_xastpfh_list.inp -430.51907934798322 OK ( 5.26 sec) c8_pmix_gapw_all.inp -302.63376739633378 OK ( 9.02 sec) c8_pmix_gapw_all_xashh.inp -297.77088288765708 OK ( 7.03 sec) c8_broy_gapw_all.inp -303.76231051465811 OK ( 2.02 sec) c8_broy_gapw_all_xashh.inp -296.95066303778810 OK ( 17.60 sec) CO_xastpfh_gsot.inp -79.09997113686597 OK ( 3.07 sec) CO_xastpflex.inp -104.77564814878900 OK ( 8.33 sec) CO_xastpflex_c0.3l0.7.inp -96.35042011080510 OK ( 1.29 sec) CO_xastpflex_c0.3.inp -96.24333752598645 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gapw-1 (102 of 253) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-6 (124 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931276 OK ( 4.86 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832584 OK ( 5.26 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710763004 OK ( 1.15 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057257 OK ( 0.98 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241293 OK ( 0.36 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729861 OK ( 2.26 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822990 OK ( 0.92 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835444 OK ( 5.49 sec) CH_GV09_1.0.inp -4.43307760725163 OK ( 8.88 sec) H2O_GV09_1.0.inp -13.36025091212553 OK ( 9.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hole-funct (116 of 253) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ps-implicit-1-2 (125 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 3.10 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.56 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.25 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.98 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.62 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.96 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.21 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 3.13 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.39 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 3.04 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 3.00 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.38 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.99 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 3.10 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 11.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nmr-1 (108 of 253) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest-2-1 (126 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-almo-1 almo-x.inp -137.653122943844011 OK ( 3.38 sec) almo-guess.inp -137.653042892982569 OK ( 9.10 sec) almo-scf.inp -137.652214083391300 OK ( 9.70 sec) almo-d.inp -85.963944793052320 OK ( 13.47 sec) almo-fullx.inp -137.653899517152865 OK ( 4.29 sec) almo-fullx-then-scf.inp -137.653043387272277 OK ( 6.38 sec) almo-then-wannier.inp -137.653091045559250 OK ( 4.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-almo-1 (110 of 253) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dft-vdw-corr-2 (127 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453730 OK ( 0.39 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.48 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112359 OK ( 0.31 sec) H2_curvy-1.inp -27.808687287776728 OK ( 2.37 sec) H2_curvy-2.inp -27.808687287776710 OK ( 6.50 sec) H2_curvy-3.inp -27.808687287776728 OK ( 2.54 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.37 sec) H2O-ewindow-01.inp -17.178459065026125 OK ( 7.83 sec) H2O-dft-ecube.inp -51.496123149380836 OK ( 5.20 sec) H2O-dipole.inp 0.48621123 OK ( 3.83 sec) H2O-restart-write.inp -51.496123149380850 OK ( 3.48 sec) H2O-restart-read.inp -51.496123418413532 OK ( 1.72 sec) H2O-restart-read-curvy.inp -51.496124073690247 OK ( 2.16 sec) H2O-curvy-prop.inp -17.163926787928457 OK ( 3.69 sec) H2O-dftb-tc2-1.inp -65.156509348969848 OK ( 0.33 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.38 sec) ch4_DIIS-TRS4.inp -7.995026750654185 OK ( 0.93 sec) cho_DIIS-TRS4.inp -22.137028020221514 OK ( 1.34 sec) C_TRS4.inp -5.308551550586331 OK ( 3.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dm-ls-scf-3 (115 of 253) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sparsity (128 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.93 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 6.06 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.63 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.15 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.99 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345748 OK ( 2.84 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.78 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 5.93 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621586 OK ( 3.28 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.60 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.33 sec) multipole_ch_dip.dbg_st.inp 0.000000013961 OK ( 2.02 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036256 OK ( 1.14 sec) multipole_ch_qu.dbg_st.inp 0.000000051375 OK ( 1.04 sec) multipole_charge.dbg_st.inp 0.000000001738 OK ( 0.26 sec) multipole_dip_qu.dbg_st.inp 0.000000032579 OK ( 1.14 sec) multipole_dipole.dbg_st.inp 0.000000010658 OK ( 1.83 sec) multipole_quadrupole.dbg_st.inp 0.000000057907 OK ( 2.08 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.20 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.08 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.96 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.94 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.43 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.43 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.17 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.60 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.83 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-1-4 (111 of 253) done in 61.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668856252 OK ( 7.21 sec) Al2O3.inp -202.455703790514008 OK ( 4.94 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.70 sec) Co_complex.inp -134.129933980624628 OK ( 1.77 sec) N3_rp_md.inp -270.165560049589999 OK ( 13.41 sec) N3_dp_md.inp -270.165693708852359 OK ( 13.41 sec) N3_rp_dp_md.inp -270.165612978410820 OK ( 12.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest-3-4 (112 of 253) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-admm-2 (129 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-double-hybrid-2 (130 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 18.90 sec) JAC_us.inp -0.123302841454E+03 OK ( 20.25 sec) JAC_gen.inp -0.125331681881E+03 OK ( 19.62 sec) arginine.inp 0.109450724370E+00 OK ( 0.32 sec) arginine0.inp 0.115267385339E+00 OK ( 0.19 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.24 sec) water_reord.inp 0.183700943310E-02 OK ( 1.08 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.38 sec) liquid.inp -0.857747949868E+02 OK ( 1.74 sec) wat125.inp -0.201482786158E+01 OK ( 0.50 sec) wat125_Tanneal.inp 125.766658 OK ( 0.55 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.56 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.66 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.10 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.10 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.37 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.27 sec) acn-2.inp - OK ( 1.05 sec) H2OFe-5_75-2.inp - OK ( 0.55 sec) I3.inp 0.130398739829E+02 OK ( 0.17 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-5 (107 of 253) done in 78.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167740 OK ( 0.41 sec) N3-2.inp -29.65932125326071 OK ( 1.68 sec) N3-3.inp -29.49104040642870 OK ( 2.04 sec) N3-4.inp -29.21393266857855 OK ( 2.08 sec) N3-5.inp -29.50636857430860 OK ( 3.58 sec) N3-6.inp -29.47155900749629 OK ( 1.97 sec) N3-7.inp -29.34245996480243 OK ( 2.59 sec) N3-8.inp -27.49588880546324 OK ( 1.68 sec) N3-9.inp -29.51855314612207 OK ( 1.46 sec) N3-10.inp -29.76885496566729 OK ( 1.08 sec) H2O-sic-ad-1.inp -16.09479367271418 OK ( 0.61 sec) H2O-sic-ad-2.inp -16.19211475613395 OK ( 0.86 sec) H-1.inp -0.48747822927139 OK ( 0.35 sec) H-2.inp -0.48747588716604 OK ( 0.34 sec) H2O-1.inp -15.42239209735924 OK ( 0.34 sec) H2O.inp -17.16150637179346 OK ( 1.15 sec) H2O-dist-1.inp -34.28553811389402 OK ( 0.76 sec) H2O-dist-2.inp -34.28553811389402 OK ( 0.74 sec) H2O-dist-3.inp -34.28553811389402 OK ( 0.76 sec) H2O-dist-4.inp -34.28553811389402 OK ( 0.84 sec) H2O-dist-8.inp -33.47012389901271 OK ( 0.24 sec) H2_trip.inp -0.71619563505474 OK ( 0.60 sec) C-sic-1.inp -5.25260234791284 OK ( 1.37 sec) C-sic-2.inp -5.28420620593523 OK ( 0.86 sec) C_ot.inp -5.33746454516260 OK ( 0.50 sec) C_fermi.inp -5.34109284627951 OK ( 0.56 sec) Al_fermi.inp -8.17296838739046 OK ( 3.26 sec) H2O-plan-2.inp - OK ( 2.00 sec) H2O-plan-3.inp - OK ( 17.66 sec) H2O-broy.inp -15.92280592863551 OK ( 0.52 sec) H2O-dist-17.inp -33.47012389901271 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ot-2 (109 of 253) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest (131 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dm-ls-scf-1 (132 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985507716 OK ( 5.30 sec) H2O_DSD-BLYP.inp -76.311305833142114 OK ( 5.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-double-hybrid-2 (130 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-admm-dm (133 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.87 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.75 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.78 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 6.66 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.79 sec) c2h2_list-1.inp 0.287924E+03 OK ( 3.85 sec) no_list-1.inp 0.111932E+04 OK ( 4.35 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.53 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.90 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.99 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 2.02 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.56 sec) o2-gapw-uks-restart-1.inp 0.754427E+03 OK ( 6.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nmr-4 (121 of 253) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-md-extrap (134 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743424 OK ( 2.31 sec) H2O-3.inp -23.374149178307945 OK ( 7.77 sec) N3-rp_colvar.inp -270.215634431174408 OK ( 12.17 sec) Periclase.inp -44.998481897021975 OK ( 2.73 sec) Periclase_2.inp -42.823082232496290 OK ( 6.43 sec) H2O-MNDO-KDSOd.inp -351.37908064005427 OK ( 2.67 sec) LM-KSDO.inp -5270.28169316247568 OK ( 5.09 sec) LM-KSDO-D.inp -5270.37710158079972 OK ( 8.80 sec) SiO2.inp -2190.75485690056348 OK ( 11.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest-3-2 (118 of 253) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-double-hybrid-3 (135 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400293 OK ( 5.80 sec) si8_broy_kry.inp -31.06534449868355 OK ( 8.94 sec) si8_broy_kry_r.inp -31.06537126808309 OK ( 16.92 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 4.10 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 4.55 sec) si8_broy_lsd.inp -31.14863007679910 OK ( 10.73 sec) md-01.inp -0.116386167908E+01 OK ( 4.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-7 (122 of 253) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ps-implicit-2-3 (136 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833859085 OK ( 14.35 sec) cu2cl6_m3_std.inp -169.43148332737792 OK ( 13.96 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859268 OK ( 14.08 sec) cu2cl6_m3_clp6cud9.inp -183.76051965975384 OK ( 14.37 sec) o2.inp -31.67129696553094 OK ( 13.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-bs (119 of 253) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-2-2 (137 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641269696 OK ( 13.72 sec) Si_bulk8-2.inp -31.297821641241828 OK ( 13.43 sec) Si_bulk8-3.inp -31.297821641261468 OK ( 13.23 sec) Si_bulk8-4.inp -31.297821641280102 OK ( 13.63 sec) Si_bulk8-5.inp -31.297821641114908 OK ( 13.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dft-filtermat (120 of 253) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-epr-1 (138 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.98 sec) MC_QS_restart.inp -51.34909000 OK ( 3.65 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.67 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.26 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.92 sec) canonical.inp 0.55333815 OK ( 0.17 sec) canonical_bias.inp 0.38566238 OK ( 0.54 sec) virial.inp -.723498E+03 OK ( 0.56 sec) hmc.inp -2.49775342 OK ( 19.44 sec) MC_QS_cluster.inp -123.50714373283107 OK ( 36.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/MC/regtest (117 of 253) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-4 (139 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273375 OK ( 0.05 sec) c2h4.inp -311.78373390456744 OK ( 0.06 sec) ch2o.inp -475.58698781898636 OK ( 0.08 sec) ch4.inp -180.05471494670994 OK ( 0.04 sec) ch4-restart.inp -180.05471494670999 OK ( 0.03 sec) h2o.inp -348.56201315272011 OK ( 0.22 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.31 sec) h2op.inp -325.35457974557704 OK ( 0.08 sec) hcn.inp -346.49686119222832 OK ( 0.04 sec) hf.inp -499.98506659307861 OK ( 0.30 sec) nh4.inp -256.98965446201578 OK ( 0.12 sec) st.inp -2068.33296097918992 OK ( 0.70 sec) ch4-ot.inp -180.05385433112997 OK ( 0.27 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 5.34 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.46 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.32 sec) hf_z.inp -499.28113628477752 OK ( 0.26 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.75 sec) H2O-PDDG.inp -327.87747718063753 OK ( 0.05 sec) b2h6_pm6.inp -191.26932146375472 OK ( 0.29 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.21 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.20 sec) md.inp -233.396761017509107 OK ( 3.22 sec) O2-ROKS-PM6.inp -580.14588779285623 OK ( 0.43 sec) hcl.inp -279.22122951626665 OK ( 3.60 sec) hcl_ot.inp -279.22471953339442 OK ( 10.85 sec) hcl_z.inp -279.21403016786405 OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest-2-1 (126 of 253) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-3 (140 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.09 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 15.45 sec) deca_cg.inp -0.710872118265616 OK ( 0.38 sec) deca_sc.inp -0.252779471272460 OK ( 0.60 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.05 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.08 sec) nacl_cg.inp -160.303854183949881 OK ( 2.22 sec) nacl_sc.inp -160.303854183861347 OK ( 4.04 sec) quartz_cg.inp 0.110910625643E+02 OK ( 15.04 sec) quartz_sc.inp 0.110910625668E+02 OK ( 15.42 sec) flibe.inp -0.117512040363E+01 OK ( 0.19 sec) fli_small1.inp 1.310083443876858 OK ( 0.03 sec) fli_small2.inp -0.280532103030175 OK ( 0.03 sec) fli_small3.inp -0.204261021617205 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-pol (123 of 253) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hybrid-3 (141 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587653 OK ( 1.14 sec) Ar-ref-2.inp -42.09263109461509 OK ( 1.26 sec) Ar-ref-3.inp -42.11488990470010 OK ( 8.13 sec) Ar-ref-4.inp -42.28547136845744 OK ( 10.52 sec) Ar-ref-5.inp -42.11488990470007 OK ( 4.11 sec) Ar-ref-6.inp -42.28547136845744 OK ( 4.94 sec) Ar-ref-7.inp -42.28547136845744 OK ( 4.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sparsity (128 of 253) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-excl-R (142 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523319542 OK ( 4.90 sec) CH3_B2PLYP_allelec.inp -39.834792818663743 OK ( 12.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-double-hybrid-3 (135 of 253) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-3 (143 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.34 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.09 sec) JAC_distr.inp -0.123353543684E+03 OK ( 19.96 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.47 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.14 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.25 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.53 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.36 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.62 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.28 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.14 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.70 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.98 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.65 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.25 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.11 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.27 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.14 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.31 sec) cubane_15.inp 0.1143720633 OK ( 0.51 sec) cubane_0.inp 0.1143720633 OK ( 0.51 sec) cf_genpot_debug.inp - OK ( 0.28 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.10 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.29 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.68 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.15 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.52 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.47 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.47 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.52 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-6 (124 of 253) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-excl-G (144 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797682 OK ( 7.37 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672598 OK ( 8.61 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209147 OK ( 10.42 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230289 OK ( 2.04 sec) Ar_neumann.inp -21.07453252008573 OK ( 22.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ps-implicit-1-2 (125 of 253) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/ATOM/regtest-2 (145 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287984 OK ( 6.27 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371468 OK ( 7.14 sec) CH3-BP-CAUCHY.inp -7.36936246287985 OK ( 6.53 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371468 OK ( 7.55 sec) CH4-BP-MO_DIAG.inp -8.07859057522756 OK ( 4.38 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522756 OK ( 4.13 sec) CH4-BP-NONE.inp -8.07630758920438 OK ( 4.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-admm-2 (129 of 253) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-lrigpw (146 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest H2O-MNDO.inp -351.41062851273375 OK ( 0.10 sec) c2h4.inp -311.78373390456744 OK ( 0.06 sec) ch2o.inp -475.58698781898784 OK ( 0.10 sec) ch4.inp -180.05471494670994 OK ( 0.06 sec) ch4-restart.inp -180.05471494670999 OK ( 0.03 sec) h2o.inp -348.56201315272017 OK ( 0.19 sec) h2o_lsd.inp -348.56201315083581 OK ( 0.29 sec) h2op.inp -325.35457974557704 OK ( 0.09 sec) hcn.inp -346.49686119222832 OK ( 0.07 sec) hf.inp -499.98506659307873 OK ( 0.19 sec) nh4.inp -256.98965446201646 OK ( 0.21 sec) st.inp -2068.33296097464518 OK ( 0.99 sec) ch4-ot.inp -180.05385433112997 OK ( 0.27 sec) h2o_lsd-ot.inp -348.56201309940337 OK ( 5.10 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.34 sec) NO2-ROKS.inp -746.41195754911564 OK ( 0.46 sec) c2h4_rm1.inp -306.76506723639000 OK ( 0.07 sec) h2op_2.inp -329.25843415610370 OK ( 0.89 sec) h2po4.inp -2630.34613336551729 OK ( 3.52 sec) geom.inp -5484.98115383715776 OK ( 5.47 sec) b2h6_pm6.inp -191.26932146375444 OK ( 0.23 sec) ch2o_pm6.inp -440.23051289700663 OK ( 0.18 sec) hcn_pm6.inp -314.52868313880873 OK ( 0.24 sec) H2O-MNDOD.inp -351.41062850631886 OK ( 0.38 sec) hcl.inp -277.98253318495546 OK ( 0.11 sec) brcl.inp -421.70439235613463 OK ( 0.10 sec) sih_x.inp -96.26092844300445 OK ( 0.10 sec) sih_y.inp -96.26092844300446 OK ( 0.13 sec) tio.inp -349.24954119989445 OK ( 0.20 sec) tio_noheader.inp -349.24954119989445 OK ( 0.12 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.05 sec) H2O-MNDO-si-nc.inp -351.41062851273375 OK ( 0.09 sec) h2o_gks.inp -312.50238362395925 OK ( 0.05 sec) h2o_gks_p.inp -312.50255232278926 OK ( 1.10 sec) h2o_gks_e.inp -312.28506268668684 OK ( 0.97 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.51 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.57 sec) ice-ewald-r_cut.inp -2502.01852258319241 OK ( 0.55 sec) dimer_atprop.inp -697.08211512091555 OK ( 1.03 sec) h2o_vib.inp 1922.908930 OK ( 3.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest (131 of 253) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-lrigpw-2 (147 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021463 OK ( 1.34 sec) extrap-2.inp -34.29743946995582 OK ( 1.87 sec) extrap-3.inp -34.29743946992085 OK ( 1.42 sec) extrap-4.inp -23.96820620699199 OK ( 1.63 sec) extrap-5.inp -34.29743946992072 OK ( 1.53 sec) extrap-6.inp -34.29743970375940 OK ( 1.47 sec) extrap-7.inp -24.76638357918281 OK ( 1.79 sec) extrap-8.inp -34.29743792262806 OK ( 1.27 sec) extrap-9.inp -34.29743942804954 OK ( 1.78 sec) extrap-10.inp -34.29743946992085 OK ( 1.52 sec) extrap-1-far.inp -34.03789069166148 OK ( 1.22 sec) extrap-2-far.inp -34.03789067208731 OK ( 1.26 sec) extrap-3-far.inp -34.03789067213895 OK ( 1.26 sec) extrap-4-far.inp -34.03789067210361 OK ( 1.38 sec) extrap-5-far.inp -34.03789067213886 OK ( 1.22 sec) extrap-6-far.inp -34.03789055570337 OK ( 1.25 sec) extrap-7-far.inp -34.03789064672583 OK ( 1.49 sec) extrap-8-far.inp -34.03789067213827 OK ( 1.28 sec) extrap-9-far.inp -34.03789088339528 OK ( 1.57 sec) extrap-10-far.inp -34.03789067213899 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-md-extrap (134 of 253) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-admm-3 (148 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055039298 OK ( 1.72 sec) H2-big-2.inp -27.808422055526421 OK ( 1.66 sec) H2-big-3.inp -27.808586398678514 OK ( 1.70 sec) H2-big-4.inp -27.808505168773507 OK ( 1.79 sec) H2-big-5.inp -18.233645147453299 OK ( 0.74 sec) H2-big-6.inp -18.233645147453299 OK ( 0.63 sec) H2-big-7.inp -27.808422055039298 OK ( 2.82 sec) H2-big-8.inp -27.808422055039298 OK ( 3.16 sec) H2-big-9.inp -27.808395635729642 OK ( 1.73 sec) H2-big-10.inp -27.861568549180856 OK ( 7.67 sec) H2-big-11.inp -27.861590731864297 OK ( 13.49 sec) H2-big-12.inp -27.808422055039298 OK ( 1.71 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.23 sec) H2-big-nimages.inp -27.808422055039298 OK ( 1.52 sec) H2O-32-dftb-ls-2.inp -32.574187281046832 OK ( 0.32 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 1.10 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dm-ls-scf-1 (132 of 253) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gw-cubic (149 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523589 OK ( 7.37 sec) CH3-BP-NONE_DM.inp -7.36784986947992 OK ( 7.09 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149084 OK ( 7.53 sec) CH4-BP-NONE_DM.inp -8.07630758920457 OK ( 4.06 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364831 OK ( 4.77 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448826016 OK ( 3.82 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554868 OK ( 4.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-admm-dm (133 of 253) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-double-hybrid-1 (150 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134919 OK ( 24.72 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042430 OK ( 13.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ps-implicit-2-3 (136 of 253) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mp2-4 (151 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.41 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.63 sec) nh3-meta-ref.inp - OK ( 0.37 sec) nh3-meta-ref2.inp - OK ( 0.11 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.65 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.72 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.70 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.74 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.69 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.78 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.12 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.09 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.25 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.24 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.22 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.19 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.06 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.25 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.26 sec) loop.inp -0.110975214201E+01 OK ( 0.45 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.12 sec) cyhex.inp 0.334467445119E-01 OK ( 0.16 sec) cycbut.inp 0.146699955633E+00 OK ( 0.17 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.11 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.06 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.08 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.08 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.95 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.20 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.46 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.23 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.27 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.24 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.77 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.72 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.16 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.14 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.66 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.78 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.60 sec) nh3-meta-walks_2r.inp 0.146633526483E-01 OK ( 0.57 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.18 sec) lewis.inp -25.423499443424987 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-4 (139 of 253) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sym-3 (152 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.27 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.67 sec) dftd3_t6.inp -84.2986351038 OK ( 3.73 sec) dftd3_t7.inp -84.2986244998 OK ( 4.04 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.02 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.21 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.28 sec) dftd3_t11.inp -84.2986400085 OK ( 4.37 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.21 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.68 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.62 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.67 sec) argon-vdW-DF1.inp -85.04054534692294 OK ( 1.73 sec) argon-vdW-DF2.inp -85.20254545255041 OK ( 1.76 sec) argon-vdW-DF-cx.inp -84.54205188165938 OK ( 1.49 sec) argon-vdW-DF1-C09.inp -84.50117957603450 OK ( 1.56 sec) argon-vdW-DF-optB88.inp -84.83650261177550 OK ( 2.60 sec) argon-vdW-DF-optPBE.inp -84.83934531956025 OK ( 2.78 sec) argon-vdW-DF2-b86r.inp -84.62927314676058 OK ( 1.65 sec) argon-vdW-DF-cx0p.inp -42.30331559084036 OK ( 20.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dft-vdw-corr-2 (127 of 253) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-6-4 (153 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/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 ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.15 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.16 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.15 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.14 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.16 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.14 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 ( 0.15 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.15 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-excl-R (142 of 253) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/LIBTEST (154 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.17 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.15 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.14 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.15 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 ( 0.12 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.15 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.14 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.13 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.14 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 ( 0.15 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-excl-G (144 of 253) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-5-vib (155 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346204309467 OK ( 8.77 sec) H2O_B2PLYP.inp -76.294872753304617 OK ( 4.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-double-hybrid-1 (150 of 253) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hfx-stress (156 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842989 OK ( 4.38 sec) H2O-meta.inp -17.16168353866062 OK ( 4.14 sec) H2O-meta_res0.inp -17.16173774136885 OK ( 1.89 sec) H2O-meta_res1.inp -17.16200759021130 OK ( 1.16 sec) H2O-meta_res2.inp -17.16019189141393 OK ( 2.68 sec) H2O-meta_res3.inp -17.16211383662708 OK ( 2.72 sec) H2O-tpss.inp -34.47564039700801 OK ( 2.48 sec) H2O-tpss_new.inp -34.47564039700801 OK ( 2.17 sec) farming.inp - OK ( 4.79 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 4.51 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.37 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-2-2 (137 of 253) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-admm-1 (157 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.15 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.37 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.21 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.63 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.21 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.37 sec) al2o3.inp -0.281494799779E+03 OK ( 0.82 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.53 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.41 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.41 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.43 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.44 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.26 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.29 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.29 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.95 sec) NaCl.inp -0.754271873807E+02 OK ( 0.59 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.41 sec) water_2_TS.inp -0.0007023080 OK ( 3.11 sec) water_2_TS_CG.inp -0.0034700359 OK ( 7.11 sec) argon.inp -0.0001787063 OK ( 2.63 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.38 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.41 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.08 sec) agpt.inp -0.292077327941E+01 OK ( 0.74 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.15 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.03 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-3 (140 of 253) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sym-4 (158 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223421 OK ( 5.83 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401857 OK ( 2.77 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312673 OK ( 2.90 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702213 OK ( 6.54 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245479715 OK ( 2.13 sec) Li-hybrid-MCY3.inp -7.46323602712925 OK ( 9.27 sec) Ne-hybrid-MCY3.inp -128.86159937468562 OK ( 3.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hybrid-3 (141 of 253) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sym-2 (159 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.31 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.04 sec) He_3.inp -1.416270865184 OK ( 0.04 sec) He_4.inp -1.344280962964 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.09 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 ( 0.05 sec) U.inp -25598.253318868821 OK ( 6.08 sec) Ru.inp -15.9518066199 OK ( 2.24 sec) Ru_basis.inp -15.951806619855 OK ( 0.04 sec) Ru_conf.inp -15.9897774741 OK ( 4.00 sec) atom_1.inp -0.462506882641 OK ( 0.08 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 ( 0.04 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 ( 0.02 sec) slater_2.inp -24.243036046111 OK ( 0.24 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.03 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0618939423 OK ( 0.16 sec) slater_7.inp -2.8616551247 OK ( 0.76 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.27 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751145 OK ( 2.99 sec) C.inp -37.799871796427 OK ( 0.21 sec) C_ADMM.inp -37.758721798836 OK ( 0.23 sec) C_tpss.inp -37.801438870459 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/ATOM/regtest-2 (145 of 253) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gapw-3 (160 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 8.19 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.41 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.72 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 6.87 sec) H2Om.inp -75.90112324269103 OK ( 6.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-epr-1 (138 of 253) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sym-5 (161 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137154 OK ( 1.12 sec) C4H10-qmmm-gauss-1.inp -27.99615935897855 OK ( 0.65 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.82 sec) C4H10-qmmm-gauss-3.inp -16.28646466174713 OK ( 1.38 sec) C4H10-qmmm-gauss-4.inp -14.20640099563069 OK ( 1.45 sec) C4H10-qmmm-gauss-5.inp -14.20640099563067 OK ( 1.30 sec) C4H10-qmmm-gauss-6.inp -14.20640099562894 OK ( 1.36 sec) C4H10-qmmm-gauss-7.inp -14.93841856837038 OK ( 1.37 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.78 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.88 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 2.06 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.93 sec) sio2-qmmm-gauss-1.inp -487.25602648636425 OK ( 1.67 sec) sio2-qmmm-gauss-2.inp -487.31898448595416 OK ( 1.81 sec) sio2-qmmm-gauss-3.inp -488.02714102071297 OK ( 1.06 sec) constr.inp -28.2314151411 OK ( 3.65 sec) C4H10-qmmm-gauss-12.inp -14.20640099562895 OK ( 1.37 sec) constr_hb_mm.inp -30.72831524249982 OK ( 2.56 sec) constr_hb_qm.inp -30.55019251858397 OK ( 2.44 sec) water_3_dist.inp -0.171314409828E+02 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-3 (143 of 253) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ri-laplace-mp2 (162 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198522 OK ( 4.81 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522755 OK ( 4.09 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105880 OK ( 4.51 sec) CH4-BP-CAUCHY.inp -8.07859057522756 OK ( 4.22 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105880 OK ( 4.49 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554868 OK ( 4.83 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003718083 OK ( 4.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-admm-3 (148 of 253) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sym-1 (163 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.05 sec) c_27_Cementite.inp - OK ( 0.08 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.10 sec) c_27_CrB.inp - OK ( 0.05 sec) c_27_Cu3Sb.inp - OK ( 0.04 sec) c_27_CuSbS2.inp - OK ( 0.07 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.05 sec) c_27_FeB.inp - OK ( 0.06 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.07 sec) c_27_GeS.inp - OK ( 0.05 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.04 sec) c_27_I2.inp - OK ( 0.02 sec) c_27_KCNS.inp - OK ( 0.04 sec) c_27_MgB2C2.inp - OK ( 0.17 sec) c_27_MgB4.inp - OK ( 0.12 sec) c_27_MnP.inp - OK ( 0.06 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.05 sec) c_27_PtSn4.inp - OK ( 0.05 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.08 sec) c_27_Sb2S3.inp - OK ( 0.07 sec) c_27_sGa.inp - OK ( 0.02 sec) c_27_SnS.inp - OK ( 0.04 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.12 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 ( 0.02 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.07 sec) c_28_CoU.inp - OK ( 0.05 sec) c_28_CuPt.inp - OK ( 0.03 sec) c_28_Ga4Ni.inp - OK ( 0.09 sec) c_28_NH3.inp - OK ( 0.09 sec) c_28_NiSSb.inp - OK ( 0.06 sec) c_29_Al12W.inp - OK ( 0.07 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.06 sec) c_29_bixbyite.inp - OK ( 0.20 sec) c_29_SC16.inp - OK ( 0.04 sec) c_29_skutterudite.inp - OK ( 0.06 sec) c_2_aPu.inp - OK ( 0.07 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.02 sec) c_31_aMn.inp - OK ( 0.17 sec) c_31_AsCu3S4.inp - OK ( 0.04 sec) c_31_C3Pu2.inp - OK ( 0.11 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.13 sec) c_31_Fe4C.inp - OK ( 0.05 sec) c_31_MgAgAs.inp - OK ( 0.09 sec) c_31_MgSnCu4.inp - OK ( 0.07 sec) c_31_SiF4.inp - OK ( 0.05 sec) c_31_sulvanite.inp - OK ( 0.05 sec) c_31_zincblende.inp - OK ( 0.05 sec) c_32_Ag2O.inp - OK ( 0.09 sec) c_32_aPo.inp - OK ( 0.03 sec) c_32_aReO3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sym-3 (152 of 253) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-rpa-cubic-scaling (164 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557462287 OK ( 10.02 sec) H2O_ADMM_MP2.inp -17.098151921335965 OK ( 13.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mp2-4 (151 of 253) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-4-3 (165 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.05 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 ( 0.06 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.04 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 ( 0.01 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.03 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.01 sec) G_C5h.inp - OK ( 0.01 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.01 sec) G_C6.inp - OK ( 0.01 sec) G_C6v.inp - OK ( 0.01 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.02 sec) G_C8.inp - OK ( 0.02 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.01 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.01 sec) G_D3d.inp - OK ( 0.01 sec) G_D3h.inp - OK ( 0.01 sec) G_D3.inp - OK ( 0.01 sec) G_D4d.inp - OK ( 0.01 sec) G_D4h.inp - OK ( 0.06 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.01 sec) G_D6d.inp - OK ( 0.01 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.01 sec) G_D8d.inp - OK ( 0.01 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.01 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.01 sec) G_I.inp - OK ( 0.06 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.01 sec) G_O.inp - OK ( 0.03 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.03 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sym-5 (161 of 253) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-1-2 (166 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.06 sec) c_17_rutile.inp - OK ( 0.07 sec) c_17_sCrFe.inp - OK ( 0.19 sec) c_17_SeTl.inp - OK ( 0.05 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.06 sec) c_17_TCC.inp - OK ( 0.08 sec) c_17_ThH2.inp - OK ( 0.05 sec) c_17_V4Zn5.inp - OK ( 0.06 sec) c_17_zircon.inp - OK ( 0.09 sec) c_1_AsKSe2.inp - OK ( 0.05 sec) c_1_FeS2.inp - OK ( 0.06 sec) c_21_bainite.inp - OK ( 0.06 sec) c_21_bquartz.inp - OK ( 0.05 sec) c_21_CrSi2.inp - OK ( 0.05 sec) c_21_Mg2Ni.inp - OK ( 0.06 sec) c_22_Al5C3N.inp - OK ( 0.09 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.06 sec) c_22_moissanite6.inp - OK ( 0.08 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.06 sec) c_23_Fe2P.inp - OK ( 0.06 sec) c_23_KAgCN2.inp - OK ( 0.10 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.05 sec) c_24_AlCCr2.inp - OK ( 0.07 sec) c_24_AlN3Ti4.inp - OK ( 0.11 sec) c_24_AsTi.inp - OK ( 0.06 sec) c_24_BNk.inp - OK ( 0.06 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.05 sec) c_24_CMo.inp - OK ( 0.11 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.06 sec) c_24_Cu2Te.inp - OK ( 0.03 sec) c_24_CuS.inp - OK ( 0.07 sec) c_24_graphite.inp - OK ( 0.06 sec) c_24_hcpA3.inp - OK ( 0.05 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.05 sec) c_24_lavesC14.inp - OK ( 0.07 sec) c_24_lavesC36.inp - OK ( 0.13 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.07 sec) c_24_londsalite.inp - OK ( 0.07 sec) c_24_MoS2.inp - OK ( 0.07 sec) c_24_Na3As.inp - OK ( 0.06 sec) c_24_Ni3Sn.inp - OK ( 0.07 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.07 sec) c_24_W2B5.inp - OK ( 0.12 sec) c_25_AgAuSe.inp - OK ( 0.05 sec) c_25_AlPS4.inp - OK ( 0.05 sec) c_25_BaS3.inp - OK ( 0.05 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.04 sec) c_27_aS.inp - OK ( 0.10 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.26 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sym-2 (159 of 253) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-1-3 (167 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.12 sec) wat_freq_norot.inp 1736.710173 OK ( 0.12 sec) wat_freq_freeze.inp -37.593284 OK ( 0.09 sec) wat_mode_sel.inp - OK ( 0.10 sec) wat_mode_sel_range.inp - OK ( 0.07 sec) wat_md_vib_init.inp 165.643771 OK ( 0.06 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.41 sec) N3dye_geoopt.inp 0.5616272352 OK ( 15.18 sec) N3dye_vib_bfgs.inp 1503.828708 OK ( 3.40 sec) N3dye_vib_bfgs2.inp 1721.151828 OK ( 1.35 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.31 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.20 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.30 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.39 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-5-vib (155 of 253) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-rtp-2 (168 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.22 sec) c_32_B6Cu.inp - OK ( 0.05 sec) c_32_BaHg11.inp - OK ( 0.12 sec) c_32_bcc.inp - OK ( 0.05 sec) c_32_bcristobalite.inp - OK ( 0.20 sec) c_32_Ca33Ge.inp - OK ( 0.19 sec) c_32_Ca7Ge.inp - OK ( 0.29 sec) c_32_causterite.inp - OK ( 0.17 sec) c_32_cferrite.inp - OK ( 0.65 sec) c_32_Cr23C6.inp - OK ( 0.42 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.20 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.14 sec) c_32_F3W3C.inp - OK ( 0.34 sec) c_32_fcc.inp - OK ( 0.14 sec) c_32_ferrite.inp - OK ( 0.14 sec) c_32_fluorite.inp - OK ( 0.25 sec) c_32_Ga4Ni3.inp - OK ( 0.26 sec) c_32_hausterite.inp - OK ( 0.17 sec) c_32_Heusler.inp - OK ( 0.34 sec) c_32_hferrite16.inp - OK ( 0.10 sec) c_32_hferrite54.inp - OK ( 0.21 sec) c_32_La2O3.inp - OK ( 0.09 sec) c_32_NaCl.inp - OK ( 0.23 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.26 sec) c_32_Pt3O4.inp - OK ( 0.09 sec) c_32_Sb2Tl7.inp - OK ( 0.17 sec) c_32_Si34.inp - OK ( 0.31 sec) c_32_Si46.inp - OK ( 0.22 sec) c_32_spinel.inp - OK ( 0.27 sec) c_32_UB12.inp - OK ( 0.25 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.03 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 ( 0.16 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.09 sec) c_5_Au5Mn2.inp - OK ( 0.04 sec) c_5_AuTe2.inp - OK ( 0.06 sec) c_5_B2Pd5.inp - OK ( 0.08 sec) c_5_bSe.inp - OK ( 0.08 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.03 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.10 sec) c_5_GeS2.inp - OK ( 0.04 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.04 sec) c_5_NiTi.inp - OK ( 0.03 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.39 sec) c_5_PdSn2.inp - OK ( 0.05 sec) c_5_Pu.inp - OK ( 0.05 sec) c_5_ZrO2.inp - OK ( 0.07 sec) c_7_AgZn.inp - OK ( 0.06 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.10 sec) c_7_FeTiO3.inp - OK ( 0.06 sec) c_7_PdAl.inp - OK ( 0.13 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sym-4 (158 of 253) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-6-3 (169 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gapw-3 CO.inp -113.27555193628874 OK ( 3.16 sec) CO_xastpxhh.inp -103.60211898340859 OK ( 8.40 sec) CO_xastpval.inp -113.27555193676110 OK ( 0.62 sec) CO_xastpxhh_loclist.inp -89.94440214360547 OK ( 1.41 sec) CO_xes_core1homo0.inp -112.77416154443736 OK ( 4.11 sec) CO_xes_core0.5.inp -103.51266887220281 OK ( 7.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gapw-3 (160 of 253) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-15 (170 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664176 OK ( 2.13 sec) c8_broy.inp -43.77621008751500 OK ( 2.57 sec) c8_broy_gop.inp -44.22132785401061 OK ( 5.09 sec) c8_broy_gapw.inp -41.31719460954737 OK ( 4.07 sec) c8_broy_gapw_gop.inp -41.82739236900802 OK ( 8.39 sec) Ne_nlcc_md.inp -70.15254024270219 OK ( 4.39 sec) c8_broy_elpa.inp -43.77621008751334 OK ( 2.69 sec) Ne_GAPW_nlcc_md.inp -70.17028025545692 OK ( 4.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-6-4 (153 of 253) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hybrid-2 (171 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731284815 OK ( 9.62 sec) H2_tz2p_lri_diag.inp -1.05776908391387 OK ( 3.60 sec) H2_tz2p_lri_ot.inp -1.10263848157975 OK ( 3.34 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.94 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.92 sec) O2_debug_ints.inp - OK ( 3.81 sec) H2O_lri_stress.inp -17.14960221355940 OK ( 2.23 sec) H2O_lri_inv_autoselect.inp -17.14529622380705 OK ( 1.21 sec) H2O_lri_shg.inp -10.25090613732706 OK ( 1.65 sec) H2O_lri_molopt.inp -17.16069003293592 OK ( 11.45 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-lrigpw (146 of 253) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dm-ls-scf-2 (172 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679403E+00 OK ( 12.02 sec) ch3.inp 2.83902801995E+01 OK ( 6.15 sec) ch4-admm.inp -7.10694857817E+00 OK ( 10.49 sec) h2o.inp 1.26297507149E+01 OK ( 4.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hfx-stress (156 of 253) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-4-2 (173 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483171 OK ( 8.28 sec) RI_laplace_MP2_CH3.inp -7.261764758835334 OK ( 9.88 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493824 OK ( 9.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ri-laplace-mp2 (162 of 253) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/DFTB/regtest-nonscc (174 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.12 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 1.00 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.05 sec) c_10_caswellsiverite.inp - OK ( 0.04 sec) c_10_Fe7W6.inp - OK ( 0.09 sec) c_10_H3Ho.inp - OK ( 0.14 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.08 sec) c_10_Mo2B5.inp - OK ( 0.08 sec) c_10_omega.inp - OK ( 0.03 sec) c_10_WC.inp - OK ( 0.03 sec) c_12_Al2CdS4.inp - OK ( 0.03 sec) c_12_BPO4.inp - OK ( 0.05 sec) c_13_MoNi4.inp - OK ( 0.04 sec) c_13_PdS.inp - OK ( 0.06 sec) c_13_Te4Ti5.inp - OK ( 0.04 sec) c_14_cristaobalite.inp - OK ( 0.05 sec) c_14_keatite.inp - OK ( 0.15 sec) c_14_ST12.inp - OK ( 0.05 sec) c_15_BaS3.inp - OK ( 0.03 sec) c_15_chalcopyrite.inp - OK ( 0.05 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.04 sec) c_17_Al2Cu.inp - OK ( 0.07 sec) c_17_Al3Ti.inp - OK ( 0.04 sec) c_17_Al3Zr.inp - OK ( 0.06 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.05 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 ( 0.44 sec) c_17_bBeO.inp - OK ( 0.07 sec) c_17_BCT5Si.inp - OK ( 0.06 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.05 sec) c_17_bU.inp - OK ( 0.11 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.03 sec) c_17_Ga2Hf.inp - OK ( 0.07 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.03 sec) c_17_In2S3.inp - OK ( 0.10 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.04 sec) c_17_Mn12Th.inp - OK ( 0.09 sec) c_17_Mn3O4.inp - OK ( 0.09 sec) c_17_MoB.inp - OK ( 0.07 sec) c_17_MoSi2.inp - OK ( 0.04 sec) c_17_N2.inp - OK ( 0.05 sec) c_17_NbNi8.inp - OK ( 0.07 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-2020-10-26_11-50-53/tests/QS/regtest-sym-1 (163 of 253) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-2 (175 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615106 OK ( 1.63 sec) HeH-cdft-newton-fd1.inp -2.432124886240017 OK ( 5.65 sec) HeH-cdft-md-newton-1-1.inp -2.438122049475434 OK ( 3.41 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477796 OK ( 4.24 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661477796 OK ( 3.78 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302346 OK ( 4.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-4-3 (165 of 253) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest-4 (176 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/LIBTEST test_01.inp - OK ( 6.24 sec) test_02.inp - OK ( 1.73 sec) test_pw.inp - OK ( 0.19 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.00 sec) test_pw_04.inp - OK ( 12.81 sec) test_pw_05.inp - OK ( 0.02 sec) test_cp_fm_gemm_01.inp - OK ( 0.10 sec) test_cp_fm_gemm_02.inp - OK ( 0.12 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.11 sec) dbcsr_multistack.inp - OK ( 0.30 sec) dbcsr_types.inp - OK ( 0.22 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.38 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.35 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.32 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.33 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.29 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.27 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.24 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_io_1.inp - OK ( 0.09 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.51 sec) test_eri_mme_accuracy.inp - OK ( 0.98 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.13 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.83 sec) test_eri_mme_performance.inp - OK ( 2.25 sec) test_minimax.inp - OK ( 0.63 sec) test_shg_integrals_01.inp - OK ( 1.91 sec) test_shg_integrals_02.inp - OK ( 0.81 sec) grid_ref_backend_ortho.inp -21.04944231395037 OK ( 0.65 sec) grid_validate_ortho.inp -21.04944231395037 OK ( 0.75 sec) grid_ref_backend_nonortho.inp -18.04976254477501 OK ( 0.40 sec) grid_validate_nonortho.inp -18.04976254477501 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/LIBTEST (154 of 253) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nmr-5 (177 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287986 OK ( 5.86 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287984 OK ( 6.00 sec) CH3-BP-NONE.inp -7.36784986947991 OK ( 5.99 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172736 OK ( 6.97 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702661 OK ( 6.03 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343349523 OK ( 8.00 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 5.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-admm-1 (157 of 253) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-shell-pol (178 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600317007752 OK ( 10.70 sec) 2H2O_dpa_2.inp -34.38595421269419 OK ( 10.70 sec) 2H2O_dpa_3.inp -34.38555812134526 OK ( 11.28 sec) 2H2O_dpa_4.inp -34.32111678624645 OK ( 8.51 sec) 2H2O_dpa_5.inp -34.38555809506393 OK ( 15.68 sec) 2H2O_dpa_6.inp -34.32111662954017 OK ( 12.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-lrigpw-2 (147 of 253) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-stress (179 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.12 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.06 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.04 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.28 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.15 sec) ethene.inp 0.300193181240E-02 OK ( 0.30 sec) butane.inp 0.465913117368E-01 OK ( 1.08 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.46 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.33 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.47 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.32 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.30 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.34 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.32 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.22 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.12 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.33 sec) h2po4.inp -0.793833783008E+01 OK ( 0.52 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.56 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.83 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.15 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.13 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.14 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.13 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-1-2 (166 of 253) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hirshfeld (180 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.14 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.63 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.05 sec) H2-rtp_CN.inp -0.90223968344468 OK ( 0.93 sec) H2-rtp_ETRS_PADE.inp -0.90223968349592 OK ( 1.06 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.14 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.54 sec) H2-rtp_restart.inp -0.90223968349592 OK ( 0.96 sec) H2-rtp_restart-1.inp -0.90223968361438 OK ( 0.41 sec) H2-rtp-efield.inp -0.82968796540246 OK ( 1.58 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.05 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 2.16 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 1.99 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349551 OK ( 0.97 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469017 OK ( 3.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-rtp-2 (168 of 253) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-image (181 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 0.41 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.64 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 1.70 sec) ace_ala_nme_pm6_03.inp -67.527159993648183 OK ( 1.56 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 0.80 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 0.94 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 0.94 sec) ace_ala_nme_pm6_07.inp -67.527154584808613 OK ( 1.62 sec) ace_ala_nme_pm6_08.inp -67.527151688262620 OK ( 1.83 sec) ace_ala_nme_pm6_09.inp -67.527152709009442 OK ( 1.70 sec) ace_ala_nme_pm6_10.inp -67.527164560790197 OK ( 0.91 sec) ace_ala_nme_pm6_11.inp -67.527164857033085 OK ( 0.98 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 0.96 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.32 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.43 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dm-ls-scf-2 (172 of 253) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/NEB/regtest-4 (182 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.49 sec) HeH-cdft-newton-fd1backward.inp -2.80099354290690 OK ( 1.45 sec) HeH-cdft-newton-fd2.inp -2.71319464710125 OK ( 1.89 sec) HeH-cdft-newton-fd1central.inp -2.76357514291053 OK ( 1.75 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852688510340 OK ( 5.20 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516539 OK ( 1.12 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811923016 OK ( 6.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-4-2 (173 of 253) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-meta (183 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.36 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.54 sec) H+.inp 0.016349647995117 OK ( 0.50 sec) ef.inp 0.000237442973528 OK ( 0.01 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.28 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.08 sec) multipole_charge.inp -15.287642442896619 OK ( 0.05 sec) multipole_charge_check.inp -15.287641646632464 OK ( 0.06 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 ( 0.01 sec) multipole_zero.inp 0.113890035603409 OK ( 0.01 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.32 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.27 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 1.89 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 2.18 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.83 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.80 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 5.48 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105129 OK ( 3.24 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.21 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.93 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-1-3 (167 of 253) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mp2-2 (184 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.06 sec) ch2o-2.inp -5.82159061359821 OK ( 0.12 sec) ch2o-3.inp -5.81373413468792 OK ( 0.12 sec) ch2o-r.inp -5.81373413468792 OK ( 0.11 sec) h2-1.inp -0.70875565358819 OK ( 0.02 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.02 sec) h2-4.inp -0.71042952969308 OK ( 0.09 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.69 sec) h2o-32_2.inp -131.07999691054351 OK ( 0.72 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.45 sec) h2o-32_4.inp -131.07520911521172 OK ( 2.40 sec) MoS.inp -2.99616182900092 OK ( 0.41 sec) n2.inp -4.86560729572791 OK ( 0.62 sec) s2.inp -4.83731808711857 OK ( 0.17 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.08 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.46 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.74 sec) co2_1.inp -8.55586246566686 OK ( 0.07 sec) co2_2.inp -8.55586246566686 OK ( 0.05 sec) co2_3.inp -8.55586246566686 OK ( 0.05 sec) si_kp1.inp -10.06358203475393 OK ( 0.69 sec) si_kp2.inp - OK ( 7.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/DFTB/regtest-nonscc (174 of 253) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ot-refine-2 (185 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581151 OK ( 2.86 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728356 OK ( 3.64 sec) CH3-hybrid-handh-lsd.inp -39.50416074421424 OK ( 3.42 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535619 OK ( 3.59 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303270 OK ( 3.61 sec) NE-hybrid-HSE03-lda.inp -128.91384797314007 OK ( 3.41 sec) NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hybrid-2 (171 of 253) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-2-1 (186 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137073551 OK ( 6.09 sec) si8_lsd_broy_wc_list.inp 992.1693045337 OK ( 5.80 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823404 OK ( 6.06 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 5.86 sec) c8_kerker.inp -44.11857062837737 OK ( 1.51 sec) c8_pmix.inp -43.56688833744248 OK ( 1.41 sec) c8_pmix_gapw.inp -41.11266625407772 OK ( 2.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-6-3 (169 of 253) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dft-vdw-corr-1 (187 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.28 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.40 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.31 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.11 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.11 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.10 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.10 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.09 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.27 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.11 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.53 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.10 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.10 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.31 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.67 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.64 sec) sod.inp 0.119421504330E+02 OK ( 0.22 sec) sod2.inp 0.119421504330E+02 OK ( 0.26 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.99 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.18 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.16 sec) H2O-ST_debug.inp 0.000001983080 OK ( 3.71 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 ( 0.39 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.86 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.18 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-2 (175 of 253) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/DFTB/regtest (188 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest-4 4ring1.inp -596.99320473132968 OK ( 2.11 sec) 4ring2.inp -596.99253732109685 OK ( 2.20 sec) 5ring1.inp -747.21035426293042 OK ( 2.05 sec) 5ring2.inp -747.21035426294020 OK ( 2.02 sec) 5ring3.inp -747.20965558443424 OK ( 2.07 sec) 6ring1.inp -896.90110401254890 OK ( 2.08 sec) 6ring2.inp -896.90118006227021 OK ( 2.11 sec) 6ring3.inp -896.90058084917723 OK ( 2.17 sec) 6ring4.inp -896.90057395762960 OK ( 2.40 sec) 6ring5.inp -896.90289274364420 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest-4 (176 of 253) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/xTB/regtest (189 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 5.39 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 5.13 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 5.79 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 6.34 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 9.53 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005370370 OK ( 6.69 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644236364 OK ( 6.18 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 9.80 sec) G0W0_OH_PBE.inp 11.80 OK ( 10.35 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.04 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 11.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gw-cubic (149 of 253) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-9 (190 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.37 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.31 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.36 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.36 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.34 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.35 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.36 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.34 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452912E-02 OK ( 6.88 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 6.41 sec) mtd_test0_cuthill.inp -0.876148634743E-02 OK ( 6.59 sec) mtd_test0_hillslow.inp -0.975271933345E-02 OK ( 7.31 sec) mtd_test0_cuthillslow.inp -0.980794744888E-02 OK ( 6.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-15 (170 of 253) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-gapw (191 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669217 OK ( 0.32 sec) h2o_ot_chol_diis_1.inp -17.13847256795216 OK ( 0.44 sec) h2o_ot_lwdn_1.inp -17.09607220197872 OK ( 0.39 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601364 OK ( 0.39 sec) o2_ot_chol_1.inp -31.70785812512632 OK ( 0.39 sec) o2_ot_chol_diis_1.inp -31.82229826058808 OK ( 0.56 sec) o2_ot_lwdn_1.inp -31.70373819277472 OK ( 0.41 sec) o2_ot_lwdn_diis_1.inp -31.81621403029274 OK ( 0.64 sec) h2o_ot_precond_2.inp -15.99989407904095 OK ( 0.14 sec) h2o_ot_precond_3.inp -15.99989407904095 OK ( 0.17 sec) h2o_ot_precond_5.inp -15.99918948167225 OK ( 0.21 sec) h2o_ot_precond_6.inp -15.99918948167225 OK ( 0.18 sec) h2o_ot_precond_7.inp -15.97103079420195 OK ( 0.17 sec) h2o_ot_precond_8.inp -15.97103079420195 OK ( 0.20 sec) h2o_ot_precond_10.inp -16.03148125390915 OK ( 0.19 sec) h2o_ot_precond_11.inp -16.03148125390915 OK ( 0.15 sec) no_ot_precond_2.inp -24.42342773822941 OK ( 0.21 sec) no_ot_precond_3.inp -24.42342773822941 OK ( 0.25 sec) no_ot_precond_5.inp -24.52785846600651 OK ( 0.26 sec) no_ot_precond_6.inp -24.52785846600651 OK ( 0.31 sec) no_ot_precond_7.inp -24.50843741735982 OK ( 0.22 sec) no_ot_precond_8.inp -24.50843741735982 OK ( 0.28 sec) no_ot_precond_10.inp -24.51330398781547 OK ( 0.25 sec) no_ot_precond_11.inp -24.51330398781547 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ot-refine-2 (185 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-4-1 (192 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.38 sec) htest_2.inp -17.14603641519600 OK ( 0.38 sec) htest_3.inp -17.14603641519600 OK ( 0.53 sec) htest_4.inp -17.14603641519600 OK ( 0.40 sec) htest_5.inp -17.14603641519600 OK ( 0.42 sec) htest_6.inp -17.14603641519600 OK ( 0.70 sec) htest_7.inp -17.13771713041177 OK ( 0.66 sec) htest_8.inp -17.13771713041177 OK ( 0.48 sec) htest_9.inp -17.13771713041177 OK ( 0.83 sec) hlsd_1.inp -16.81101156813314 OK ( 0.76 sec) hlsd_2.inp -16.81101156813314 OK ( 1.44 sec) hlsd_3.inp -16.81101156813314 OK ( 0.80 sec) hlsd_4.inp -16.81101156813314 OK ( 0.72 sec) hlsd_5.inp -16.81101156813314 OK ( 0.84 sec) hlsd_6.inp -16.80070757658130 OK ( 0.96 sec) hlsd_7.inp -16.80070757658130 OK ( 0.86 sec) hlsd_8.inp -16.80070757658133 OK ( 1.24 sec) hlsd_9.inp -16.80070757658130 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hirshfeld (180 of 253) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-4 (193 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.79 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.66 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.78 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 7.16 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 6.66 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 3.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nmr-5 (177 of 253) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-1-1 (194 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976332 OK ( 4.25 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976293 OK ( 5.04 sec) Cu-H2-qmmm-image-2.inp -1.15440438005069 OK ( 4.47 sec) Cu-H2-qmmm-image-3.inp -1.11673069976311 OK ( 7.16 sec) Cu-H2-qmmm-image-4.inp -1.11520145054564 OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-image (181 of 253) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-chi-1 (195 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 19.66 sec) acid_water_meta.inp -79.84585655596867 OK ( 4.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-meta (183 of 253) done in 26.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 6.83 sec) H2-vib_tc.inp -5.75148845 OK ( 6.90 sec) H2O-2.inp -17.14619644944921 OK ( 0.93 sec) H2O-3.inp -17.14553123442888 OK ( 0.98 sec) H2O-4.inp -17.14677584577017 OK ( 1.17 sec) ZrO.inp -62.20520122490161 OK ( 0.74 sec) Ar-12.inp -21.04251999575885 OK ( 0.93 sec) Ar-13.inp -21.12624107439689 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-2-1 (186 of 253) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-14 (196 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.24 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.10 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.08 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.08 sec) epc_1.inp -4.07357205844602 OK ( 0.14 sec) epc_2.inp -4.07355023693330 OK ( 0.09 sec) epc_3.inp -4.10500910796087 OK ( 0.10 sec) epc_4.inp -4.07358020377115 OK ( 0.14 sec) fdeb_1.inp - OK ( 0.98 sec) fdeb_2.inp - OK ( 1.02 sec) fdeb_3.inp - OK ( 0.97 sec) fdeb_4.inp - OK ( 1.08 sec) fdeb_5.inp - OK ( 0.96 sec) fdeb_6.inp - OK ( 1.47 sec) fdeb_7.inp - OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/DFTB/regtest (188 of 253) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-10 (197 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ot-refine (198 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612494540 OK ( 13.45 sec) H2O-02.inp -17.157097357546625 OK ( 11.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mp2-2 (184 of 253) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-1 (199 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260899 OK ( 3.55 sec) 2gly_IT-NEB-CV.inp -1.78745287534146 OK ( 5.02 sec) 2gly_IT-NEB-CV-res.inp -1.79824935529089 OK ( 1.70 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295086507 OK ( 8.77 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84548865681438 OK ( 7.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/NEB/regtest-4 (182 of 253) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/SE/regtest_2 (200 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.21 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.20 sec) wdimmc_scc.inp -5.76659939309739 OK ( 0.25 sec) wdimmc_nonscc.inp -5.76659939309739 OK ( 0.17 sec) epc_1.inp -5.77019903377017 OK ( 0.35 sec) epc_2.inp -5.77017237051011 OK ( 0.20 sec) epc_3.inp -5.77019903377017 OK ( 0.27 sec) epc_4.inp -5.77021119370205 OK ( 0.29 sec) fdeb_1.inp - OK ( 1.31 sec) fdeb_2.inp - OK ( 1.43 sec) fdeb_3.inp - OK ( 1.26 sec) fdeb_4.inp - OK ( 1.42 sec) fdeb_5.inp - OK ( 1.53 sec) fdeb_6.inp - OK ( 1.36 sec) fdeb_7.inp - OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/xTB/regtest (189 of 253) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mp2-1 (201 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429017056 OK ( 18.60 sec) input_shell.inp -178.836492432568264 OK ( 18.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-shell-pol (178 of 253) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gapw-2 (202 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052114252 OK ( 3.52 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.37 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.06 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.06 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.24 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.45 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.19 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.32 sec) dftd3src1.inp -0.02610167828267 OK ( 5.90 sec) dftd3src2.inp -0.01190472610032 OK ( 9.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dft-vdw-corr-1 (187 of 253) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-2-erf (203 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615106 OK ( 1.55 sec) HeH-cdft-secant.inp -2.43380161367038 OK ( 2.40 sec) HeH-cdft-broyden-bt1.inp -2.43247404298207 OK ( 3.84 sec) HeH-cdft-broyden-bt2.inp -2.43226496743144 OK ( 3.89 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270791729773 OK ( 2.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-4-1 (192 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-md-lgvregion (204 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.42 sec) crys_per_qmmm_anal.inp -0.03306937253925 OK ( 2.25 sec) crys_per_qmmm_spln.inp -0.03306936689206 OK ( 2.36 sec) crys_per_qmmm_none.inp -0.08375440741158 OK ( 1.17 sec) acn-qmmm-re.inp -14.78512402427816 OK ( 0.65 sec) acn-conn-1.inp -291.98859227620625 OK ( 2.26 sec) wat_nacl.inp -16.691503876245207 OK ( 2.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-4 (193 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-2-swave (205 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.23 sec) pot_input.inp 0.427871243040E-01 OK ( 0.06 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.08 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.07 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.05 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.05 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.09 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.07 sec) gmax.inp -0.108299222629E+01 OK ( 0.14 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.20 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.93 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.10 sec) argon.inp -0.211229963864E+00 OK ( 0.83 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.84 sec) water_1.inp 0.374760458659E-02 OK ( 1.15 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.13 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.13 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.12 sec) water_2.inp 0.268336530288E-02 OK ( 1.01 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-1-1 (194 of 253) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-8 (206 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046730770 OK ( 3.09 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.89 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475015 OK ( 7.64 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 5.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-gapw (191 of 253) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-2 (207 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.83 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.02 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.91 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.06 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 1.08 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 1.88 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.03 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.02 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.02 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.02 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-14 (196 of 253) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-almo-eda (208 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668601 OK ( 1.93 sec) water-cdft-1.inp 7.980507208154 OK ( 0.40 sec) water-cdft-2.inp 7.980507208154 OK ( 0.42 sec) water-cdft-3.inp 7.980507208154 OK ( 0.44 sec) water-cdft-4.inp 7.980507208154 OK ( 0.42 sec) water-cdft-5.inp 7.980507208154 OK ( 0.45 sec) water-cdft-6.inp 7.980507208154 OK ( 0.43 sec) water-cdft-9.inp 9.993315307080 OK ( 5.26 sec) water-cdft-7.inp 7.895327942825 OK ( 0.41 sec) water-cdft-8.inp 7.980463707323 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-1 (199 of 253) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-gauss (209 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623750 OK ( 0.86 sec) h2o_ot_refine_2.inp -17.09533893327908 OK ( 0.77 sec) h2o_ot_refine_diis_1.inp -17.16034285286433 OK ( 0.96 sec) h2o_ot_refine_diis_2.inp -17.13286784415032 OK ( 0.88 sec) o2_ot_refine_1.inp -31.50322326962601 OK ( 1.38 sec) o2_ot_refine_2.inp -31.29867256671338 OK ( 1.35 sec) o2_ot_refine_diis_1.inp -31.68975974949759 OK ( 1.72 sec) o2_ot_refine_diis_2.inp -31.26277230138914 OK ( 1.29 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.39 sec) o2_ot_refine_roks.inp -31.23722653728792 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ot-refine (198 of 253) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest-3-3 (210 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.71 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.82 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.84 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.72 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.49 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.91 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.64 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.69 sec) Si_tersoff_qmmm.inp -3418.06809308968650 OK ( 4.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/SE/regtest_2 (200 of 253) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.13 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.17 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.15 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.19 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.20 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.25 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.62 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.65 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.65 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.67 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.24 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.58 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.55 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.22 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.83 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.80 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-10 (197 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-epr-2 (211 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ot-1-vib (212 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566768 OK ( 17.85 sec) C2H4_GRRM.inp -13.92453880694764 OK ( 0.36 sec) h2o_GRRM.inp 1465.675518 OK ( 3.37 sec) C2H4_frozen_GRRM.inp -13.92453880694764 OK ( 0.32 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.18 sec) C2H4_SCINE.inp -13.13721155240734 OK ( 0.54 sec) h2o_SCINE.inp 1465.675518 OK ( 3.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gpw-9 (190 of 253) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-all-electron (213 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994157 OK ( 1.25 sec) NO2-ROKS.inp -203.77833570926845 OK ( 2.92 sec) C-levelshift.inp -37.44694658478164 OK ( 1.34 sec) H2-pbe-restart-run.inp -0.60698327541572 OK ( 4.41 sec) H2-pbe-restart-rerun.inp -0.60698327541578 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-gapw-2 (202 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hybrid-1 (214 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 3.07 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.96 sec) O2-uks-chi-gpw-1.inp 0.102375E+03 OK ( 6.39 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 5.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-chi-1 (195 of 253) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/FARMING/regtest-1 (215 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235006910 OK ( 6.69 sec) Li.inp -7.442887463667534 OK ( 9.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mp2-1 (201 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/FE/regtest-1 (216 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030240 OK ( 1.33 sec) langevin_regions-2.inp -34.29678091855066 OK ( 1.36 sec) langevin_regions-3.inp -34.28350497030235 OK ( 1.26 sec) langevin_regions-4.inp -34.28727330165424 OK ( 1.35 sec) langevin_regions-5.inp -34.36743843099241 OK ( 1.84 sec) langevin_regions-6.inp -34.36335813031027 OK ( 1.84 sec) langevin_regions-7.inp -34.37404120268398 OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-md-lgvregion (204 of 253) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-9 (217 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/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 ( 0.02 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 ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-gauss (209 of 253) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ot-refine-3 (218 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.58 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.44 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.47 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.37 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.46 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.33 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.41 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.60 sec) HeH-cdft-5.inp 0.1451730892925 OK ( 0.90 sec) HeH-cdft-6.inp 0.1451730892925 OK ( 0.78 sec) HeH-cdft-7.inp 0.1451730892925 OK ( 0.75 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.34 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-2 (207 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-11 (219 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130154 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329367 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429832 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754744066 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733209 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723888 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301398 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786990624 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974049 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888066 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760113 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635716511 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531944 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491299 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616843 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601989 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799044 OK ( 5.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-2-swave (205 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-as (220 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796132 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061195513 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560861444 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633615 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229929 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653133 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584141 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178052 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069125533 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474164520 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554817 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093019 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456138502 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773295 OK ( 2.07 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146001 OK ( 2.00 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718381622 OK ( 2.08 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630967 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-2-erf (203 of 253) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-rtp-1 (221 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073053323 OK ( 10.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-almo-eda (208 of 253) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-13 (222 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.77 sec) farming-2.inp - OK ( 0.73 sec) farming-3.inp - OK ( 0.65 sec) farming-4.inp - OK ( 0.77 sec) farming-5.inp - OK ( 0.78 sec) farming-6.inp - OK ( 0.59 sec) farming-7.inp - OK ( 0.74 sec) farming-8.inp - OK ( 0.62 sec) farming-9.inp - OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/FARMING/regtest-1 (215 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nmr-3 (223 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.86 sec) G87_2.inp -0.145433971013E+01 OK ( 2.82 sec) G96.inp -0.136974966200E+01 OK ( 2.76 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.85 sec) water.inp -0.217671791223E-04 OK ( 0.89 sec) water_vel.inp 0.326955141887E-03 OK ( 1.07 sec) water_2.inp 0.210987116850E-02 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-8 (206 of 253) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/NEB/regtest-2 (224 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.51 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.45 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.50 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.25 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.39 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.27 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.35 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-9 (217 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-3-1 (225 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880804 OK ( 1.75 sec) wfn_ex2.inp -636.12635360967931 OK ( 1.81 sec) wfn_ex3.inp -636.12635356503381 OK ( 1.94 sec) wfn_ex4.inp -636.12635359101193 OK ( 2.17 sec) H2O-4.inp -636.04298707905480 OK ( 3.23 sec) LiH.inp 1.04528094398E+01 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest-3-3 (210 of 253) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mom-1 (226 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088579 OK ( 2.62 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104159 OK ( 2.48 sec) H2O-hybrid-pbe0.inp -76.31995335312673 OK ( 2.80 sec) H2O-hybrid-b3lyp.inp -76.37338940401858 OK ( 2.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hybrid-1 (214 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/NEB/regtest-1 (227 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.85 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.38 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-epr-2 (211 of 253) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-pao-3 (228 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.61 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.74 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-all-electron (213 of 253) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/optimize_input/regtest-1 (229 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683765 OK ( 0.45 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683765 OK ( 0.51 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232899 OK ( 0.76 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232899 OK ( 0.71 sec) h2o_ot_refine_3.inp -17.08884672065215 OK ( 0.35 sec) h2o_ot_refine_4.inp -17.11857283464192 OK ( 0.32 sec) o2_ot_refine_3.inp -31.60858514413054 OK ( 0.47 sec) o2_ot_refine_4.inp -31.58768162895354 OK ( 0.49 sec) h2o_ot_precond_1.inp -16.05766867329450 OK ( 0.16 sec) h2o_ot_precond_2.inp -16.06790080254981 OK ( 0.12 sec) h2o_ot_precond_3.inp -16.02559849783377 OK ( 0.19 sec) h2o_ot_precond_4.inp -15.85782186391540 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ot-refine-3 (218 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-spin-spin-1 (230 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.29 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 ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.28 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.27 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.32 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-11 (219 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-properties/resp (231 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316848E-02 OK ( 3.61 sec) LiH-stress-lda-uks.inp -5.41331233597E-02 OK ( 4.46 sec) LiH-stress-pbe-rks.inp 3.10592428842E-01 OK ( 5.23 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 7.31 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 4.39 sec) SiC-stress-tpss.inp 1.33145056110E+00 OK ( 29.05 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 6.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-stress (179 of 253) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nmr-2 (232 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.12 sec) driver.inp 0.1072347063760515E+03 OK ( 0.44 sec) driver-restart.inp 0.1076965059321602E+03 OK ( 0.80 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/optimize_input/regtest-1 (229 of 253) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest-3-1 (233 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153418 OK ( 0.90 sec) He_pao_initguess_exp.inp -2.888972913350861 OK ( 0.54 sec) He_pao_initguess_fock.inp -2.888972913350861 OK ( 0.52 sec) He_pao_initguess_rotinv.inp -2.888972913350861 OK ( 0.50 sec) He_pao_initguess_gth.inp -2.888972913350861 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-pao-3 (228 of 253) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-field (234 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564927 OK ( 1.70 sec) H2plus-rtp-1.inp -0.52809706564927 OK ( 0.80 sec) H2-rtp.inp -0.90223968349592 OK ( 0.99 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.28 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.05 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-rtp-1 (221 of 253) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/FE/regtest-3 (235 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775243 OK ( 1.28 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.33 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.09 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/NEB/regtest-1 (227 of 253) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-optbas (236 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 7.27 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.06 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-13 (222 of 253) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-linearscaling (237 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.39 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.15 sec) H2.inp -0.037305167769230 OK ( 0.17 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SE/regtest-3-1 (233 of 253) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.32 sec) 2gly_DIIS-NEB.inp -2.62726002522033 OK ( 1.30 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460278 OK ( 0.88 sec) 2gly_DIIS-SD-2.inp -1.06490775790872 OK ( 1.21 sec) 2gly_DIIS-DNEB.inp -1.91989337360325 OK ( 1.23 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/NEB/regtest-2 (224 of 253) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SWARM/regtest-glbopt-1 (238 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/TAMC/regtest (239 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-field efield.inp - OK ( 0.17 sec) dfield.inp - OK ( 0.10 sec) efield_md.inp 0.374760458659E-02 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-field (234 of 253) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-as h2o.inp -17.12434837130643 OK ( 2.07 sec) be.inp -14.49107600944471 OK ( 8.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-as (220 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS (240 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/NEB/regtest-3 (241 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.81 sec) ch4-gapw-issc-2.inp 0.1124123675279341E+01 OK ( 1.03 sec) no-gapw-issc-1.inp 0.2411285288000096E+03 OK ( 0.99 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.43 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.82 sec) he-polar-1.inp 0.136258E+02 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-spin-spin-1 (230 of 253) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-lsroks (242 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.19 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.15 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/FE/regtest-1 (216 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-lrigpw (243 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615106 OK ( 1.49 sec) HeH-cdft-state-1.inp 0.048406444556 OK ( 2.19 sec) HeH-cdft-state-2-reversed.inp -1.819391902442 OK ( 2.42 sec) HeH-mixed-cdft-reversed-1.inp 616.641603571547 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-cdft-3-1 (225 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/FE/regtest-2 (244 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.72 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.98 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nmr-3 (223 of 253) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418282 OK ( 0.85 sec) h2o_pbe_mom_s1.inp -16.95846444426306 OK ( 0.81 sec) h2o_pbe_mom_s2.inp -16.85959056543659 OK ( 0.96 sec) h2o_pbe_mom_s3.inp -16.81975343065712 OK ( 0.89 sec) h2o_pbe_t1.inp -16.96729857610821 OK ( 1.08 sec) h2o_pbe_mom_t2.inp -16.87080862224991 OK ( 0.89 sec) h2o_pbe_mom_t3.inp -16.82720533371030 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-mom-1 (226 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-fftw (245 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.53 sec) CH3OH_periodic.inp 2.456029 OK ( 0.42 sec) graphite.inp -1.073313 OK ( 1.92 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.44 sec) graphite_REPEAT.inp 0.006058 OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-properties/resp (231 of 253) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/ATOM/regtest-libxc (246 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sto (247 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/ATOM/regtest-libxc (246 of 253) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097264 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QMMM/QS/regtest-lrigpw (243 of 253) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ri-laplace-mp2-cubic (248 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.26 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.24 sec) LJ10_mincrawl_1.inp -0.28421745E-01 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/SWARM/regtest-glbopt-1 (238 of 253) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dm-ls-scf-4 (249 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-almo-trustr (250 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.98 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/NEB/regtest-3 (241 of 253) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nlmo (251 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-lsroks O2.inp -31.43642997434296 OK ( 2.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-lsroks (242 of 253) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.58 sec) w3-filter.inp -51.14051793253631 OK ( 1.13 sec) w3-filter-2.inp -78.30555080313481 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-linearscaling (237 of 253) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hfx-ri (252 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-gal19 (253 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983233 OK ( 1.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-fftw (245 of 253) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.55 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.43 sec) vib-mixed.inp 2160.693948 OK ( 3.19 sec) dip-mixed.inp -17.248506334912985 OK ( 0.87 sec) vib-int-mixed.inp 2284.489403 OK ( 14.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ot-1-vib (212 of 253) done in 24.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171487 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/Fist/regtest-gal19 (253 of 253) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/FE/regtest-2 (244 of 253) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.43 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/FE/regtest-3 (235 of 253) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845326 OK ( 1.58 sec) opt-1.inp -.46916008E+03 OK ( 3.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-optbas (236 of 253) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/TAMC/regtest dimer.inp -31.336010759193741 OK ( 5.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/TAMC/regtest (239 of 253) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sto H2O_t1.inp -75.65968909944114 OK ( 3.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-sto (247 of 253) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 8.13 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nmr-2 (232 of 253) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS C.inp -5.33863059845552 OK ( 5.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS (240 of 253) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846596745 OK ( 5.39 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104860734116 OK ( 5.43 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935900641 OK ( 3.44 sec) Cubic_RPA_CH3.inp -7.414901056475816 OK ( 6.66 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386952513 OK ( 4.82 sec) RPA_kpoints_H2O.inp -17.384612021187703 OK ( 25.49 sec) RPA_kpoints_H2O_batched.inp -17.384612021324706 OK ( 43.05 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520703 OK ( 10.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-rpa-cubic-scaling (164 of 253) done in 108.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705910469 OK ( 0.79 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705910469 OK ( 0.69 sec) H2O-dft-ls-PROOT3.inp -17.031737715858103 OK ( 0.76 sec) H2O-dft-ls-PROOT4.inp -17.031737702676050 OK ( 0.62 sec) H2O-dft-ls-PROOT5.inp -17.031737600350329 OK ( 0.58 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154345 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154345 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154349 OK ( 0.55 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154274 OK ( 0.55 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706160783 OK ( 0.53 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705910469 OK ( 0.54 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705910469 OK ( 0.55 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154345 OK ( 0.52 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154349 OK ( 0.54 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154349 OK ( 0.54 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154345 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-dm-ls-scf-4 (249 of 253) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586602 OK ( 8.30 sec) Si-nlmos.inp 118.5296581662 OK ( 7.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-nlmo (251 of 253) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720100 OK ( 7.46 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944121 OK ( 7.70 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944101 OK ( 7.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-ri-laplace-mp2-cubic (248 of 253) done in 25.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725782842 OK ( 9.63 sec) FHchain-dogleg.inp -99.282984855904004 OK ( 19.22 sec) water-ionic-md-cauchy.inp -33.942337065603745 OK ( 3.45 sec) ice-block-diag-trustr.inp -137.557304501038175 OK ( 12.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-almo-trustr (250 of 253) done in 47.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524362628 OK ( 3.93 sec) H2O-hfx-identity.inp -75.70775582873983 OK ( 2.43 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303449162 OK ( 10.46 sec) H2O-hybrid-b3lyp.inp -76.15358900494043 OK ( 0.84 sec) CH-hfx-ri-mo.inp -37.91967383839852 OK ( 0.63 sec) CH-hfx-ri-rho.inp -38.26006228356016 OK ( 5.03 sec) CH3-ADMM.inp -7.36918928538414 OK ( 3.92 sec) CH3-hfx-converged.inp -7.21317273072380 OK ( 13.54 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949173304 OK ( 20.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/tests/QS/regtest-hfx-ri (252 of 253) done in 63.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-26_11-50-53 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=92.32, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=35.45549999999999, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=24.85919999999998, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=16.08849999999992, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=10.138000000000002, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.35, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3322 Total number of tests 3322 GREPME 0 0 3322 0 3322 X Summary: correct: 3322 / 3322; 15min Status: OK -------------------------------------------------------------------------- Regtest took 885.00 seconds. -------------------------------------------------------------------------- Mon Oct 26 12:05:37 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-10-26 12:05:38+00:00