StartDate: 2019-10-14 20:09:54+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: 47c55e3733ca2bf880141811412dfd70588041e4 CommitTime: 2019-10-14 17:46:47 +0200 CommitAuthor: abussy CommitSubject: XAS_TDP| Performance refactoring of GGA kernel integration 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-5e685dd-buildargs-1e040eb Sending build context to Docker daemon 71.68kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 1a6370bd0e8b Step 3/9 : WORKDIR /workspace ---> Running in 88e39d7a75bc Removing intermediate container 88e39d7a75bc ---> 6f2be6c73cda Step 4/9 : COPY ./scripts/install_basics.sh . ---> f474ca4cf0b9 Step 5/9 : RUN ./install_basics.sh ---> Running in de0747846248 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 ... 16949 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-11_amd64.deb ... Unpacking libpopt0:amd64 (1.16-11) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.2-2.1ubuntu1_amd64.deb ... Unpacking rsync (3.1.2-2.1ubuntu1) ... Setting up libpopt0:amd64 (1.16-11) ... Setting up rsync (3.1.2-2.1ubuntu1) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of restart. Processing triggers for libc-bin (2.27-3ubuntu1) ... Removing intermediate container de0747846248 ---> 151f4daad246 Step 6/9 : COPY ./scripts/install_regtest.sh . ---> f1d3df0722a0 Step 7/9 : RUN ./install_regtest.sh local ssmp ---> Running in 1e9b60721f16 './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.sopt' -> '/opt/cp2k-toolchain/install/arch/local.sopt' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.sdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.sdbg' Warming cache by trying to compile... done. Trying to run regtests which lack reference values... done. Removing intermediate container 1e9b60721f16 ---> 95f6c3f5b9f8 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 7b838aace81b Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"] ---> Running in 556b91537595 Removing intermediate container 556b91537595 ---> 54da2c9eac15 Successfully built 54da2c9eac15 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-gcc8-arch-132:gittree-4fb70f1-buildargs-d572d74 Pushing image cp2k-gcc8... done. #################### Running Image cp2k-gcc8 #################### ========== Fetching Git Commit ========== CommitSHA: 47c55e3733ca2bf880141811412dfd70588041e4 CommitTime: 2019-10-14 17:46:47 +0200 CommitAuthor: abussy CommitSubject: XAS_TDP| Performance refactoring of GGA kernel integration ========== Running Test ========== ========== 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 14 20:22:54 UTC 2019 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54 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 noreset = reset shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 --------------------------- GIT ------------------------------------------ CommitSHA: 47c55e3733ca2bf880141811412dfd70588041e4 Commmit SHA of submodule in exts/dbcsr: 89b66a61f45d7dca69a248b05e58dcf5d580f3d7 Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 8f78aa8d3bcc2948f03bc3158ca8be7afe72f8f7 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 679566c6a4b67d5484aafe2accd513b8bd9eacd8 CommitTime: 2019-10-14 17:46:47 +0200 CommitAuthor: abussy CommitAuthorEmail: augustin.bussy@chem.uzh.ch CommitSubject: XAS_TDP| Performance refactoring of GGA kernel integration --------------------------- 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 65536 65536 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 115645 115645 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 -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only # FCDEBFLAGS = -ffree-form -std=f2008 -fimplicit-none CFLAGS = -march=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-1.13/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include $(DFLAGS) FCFLAGS = -march=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-1.13/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/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-1.13/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.13/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/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 8.3.0-6ubuntu1~18.04.1) 8.3.0 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 8.3.0-6ubuntu1~18.04.1) 8.3.0 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) 2.30 Copyright (C) 2018 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 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 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 python --version Python 2.7.15+ ----------------------- External Modules --------------------------------- DBCSR Version: 2.0.0-rc6 (2019-07-08) ---------------------------- 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-2019-10-14_20-22-54/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 (0x00007ffff51eb000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007fa4e0f96000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fa4e0d92000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fa4e0b73000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007fa4e0771000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007fa4e056a000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007fa4de2c4000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007fa4ddf3b000) libgfortran.so.5 => /usr/lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007fa4ddac2000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fa4dd724000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007fa4dd4f5000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007fa4dd2dd000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fa4dceec000) /lib64/ld-linux-x86-64.so.2 (0x00007fa4e5055000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007fa4dcb0d000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007fa4dc8cd000) -------------------------------------------------------------------------- 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 QS/regtest-rpa-cubic-scaling : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 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 Skipping QS/regtest-ri-laplace-mp2-cubic : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/test/UNIT/libcp2k_unittest (1 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sos-mp2-lr (2 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-rpa-lr (3 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/UNIT/libcp2k_unittest (1 of 235) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mp2-lr (4 of 235) Missing file TEST_FILES_RESET in QS/regtest-xastdp ? Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-xastdp (5 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-negf (6 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-negf-fft (7 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ri-rpa-axk (8 of 235) Missing file TEST_FILES_RESET in QS/regtest-ri-rpa-rse ? Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ri-rpa-rse (9 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-hirshfeld (10 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-embed (11 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-pod (12 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-debug (13 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-diag (14 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/xTB/regtest-1 (15 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/xTB/regtest-3 (17 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/xTB/regtest-2 (16 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 1.83 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.39 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.63 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.32 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.49 sec) HeH-cdft-3.inp 1.197176163429 OK ( 0.58 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-hirshfeld (10 of 235) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/xTB/regtest-4 (18 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.770179828237740 OK ( 13.48 sec) Cubic_RPA_RSE_H2.inp -3.265455671390313 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ri-rpa-rse (9 of 235) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/xTB/regtest-5 (19 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.857443585463727 OK ( 12.72 sec) H2O-sos-mp2-lr.inp -16.857441132448269 OK ( 10.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sos-mp2-lr (2 of 235) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-almo-strong (20 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 1.47 sec) H2O-32-xtb-ls-2.inp -46.150675466684653 OK ( 0.61 sec) H2O-32-xtb-ls-3.inp -92.315985245115925 OK ( 0.52 sec) H2O-32-xtb-ls-4.inp -92.315984055511123 OK ( 0.79 sec) H2O-32-xtb-ls-5.inp -92.315984901303835 OK ( 0.75 sec) H2O-32-xtb-ls-6.inp -92.315984055511109 OK ( 0.69 sec) H2O-32-xtb-ls-7.inp -92.315984880742974 OK ( 0.66 sec) H2O-32-xtb-ls-8.inp -92.315984904027999 OK ( 0.68 sec) H2O-xtb-tc2-1.inp -92.315984177974769 OK ( 0.68 sec) H2O-xtb-tc2-2.inp -92.315984177974798 OK ( 0.63 sec) H2O-32-xtb-trs4.inp -46.150675498716275 OK ( 0.56 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716282 OK ( 0.42 sec) h2o_vib.inp 1465.675518 OK ( 2.88 sec) tmol.inp -41.908538858132445 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/xTB/regtest-4 (18 of 235) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-5 (21 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265871 OK ( 6.81 sec) H2O-mp2-gpw-lr.inp -16.958144318765047 OK ( 4.72 sec) H2O-ri-mp2-lr.inp -16.856159463911251 OK ( 6.82 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033299 OK ( 16.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mp2-lr (4 of 235) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Pimd/regtest-1 (22 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.31 sec) h2o_rtp.inp -5.76549019125162 OK ( 5.70 sec) h2o_emd.inp -5.76683221361977 OK ( 3.09 sec) si8_wan.inp -14.36403406798008 OK ( 2.09 sec) si_kp.inp -14.75266668089124 OK ( 4.29 sec) tmol.inp -41.90853885813244 OK ( 1.12 sec) ch2o.inp -7.84456570305607 OK ( 0.27 sec) ch2o_print.inp -7.84456570305607 OK ( 0.38 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.07 sec) ch2o_dens.inp -7.84456570305608 OK ( 1.53 sec) ch2o_loc.inp -13.55045387785765 OK ( 1.09 sec) ch2o_mos.inp -7.84456570305607 OK ( 1.16 sec) si_print.inp -14.75266668088235 OK ( 3.83 sec) si_band.inp -14.75266668088235 OK ( 3.75 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.30 sec) graphite-stm.inp -7.91352193418522 OK ( 6.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/xTB/regtest-3 (17 of 235) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Pimd/regtest-2 (23 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.841610556455649 OK ( 8.04 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018873 OK ( 6.19 sec) H2O-rpa-axk-lr.inp -16.821962587953870 OK ( 15.36 sec) H2O-rpa-cubic-lr.inp -16.857667058995396 OK ( 8.82 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482754383 OK ( 5.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-rpa-lr (3 of 235) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mp2-grad (24 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 1.01 sec) H2O-field-gopt-lsd.inp -5.76960970105321 OK ( 3.36 sec) H2O-field.inp - OK ( 7.35 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 0.87 sec) HF-field.inp -5.62817044142932 OK ( 1.67 sec) HF-field-gopt.inp -5.66007154707047 OK ( 0.81 sec) HF-field-debug.inp - OK ( 9.20 sec) HF-dfilter-debug.inp - OK ( 5.22 sec) HF-dfield-gopt.inp -5.66113975858255 OK ( 2.28 sec) HF-dfield.inp -5.66099020967573 OK ( 0.96 sec) HF-dfield-debug.inp - OK ( 5.50 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.17 sec) HF-loc-field-gopt.inp -5.66976248351875 OK ( 1.17 sec) HF-loc-field-debug.inp - OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/xTB/regtest-2 (16 of 235) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-kp-2 (25 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-negf li_chain.inp - OK ( 47.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-negf (6 of 235) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-pao-2 (26 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 1.52 sec) He2H-cdft-state-1a.inp 1.594524947123 OK ( 2.35 sec) He2H-cdft-state-1b.inp 0.515235783265 OK ( 4.13 sec) He2H-cdft-state-2a.inp 1.994632273710 OK ( 3.57 sec) He2H-cdft-state-2b.inp 1.852668458861 OK ( 2.23 sec) He2H-mixed-cdft-1.inp -6.84813719547459 OK ( 2.21 sec) He2H-mixed-cdft-2.inp -7.90368523690677 OK ( 1.12 sec) He2H-mixed-cdft-3.inp -5.78009324693537 OK ( 1.16 sec) He2H-mixed-cdft-4.inp -6.73674733712099 OK ( 6.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-5 (21 of 235) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-tddfpt-2 (27 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 55.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-negf-fft (7 of 235) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-p-efield (28 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411413669 OK ( 30.43 sec) RPA_AXK_H2O_svd.inp -17.230359328507340 OK ( 29.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ri-rpa-axk (8 of 235) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mp2-stress (29 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891771 OK ( 11.68 sec) bn.inp -50.599959228858140 OK ( 9.79 sec) BNH2-sheet.inp -13.641848381243719 OK ( 12.16 sec) FH-chain.strong.inp -98.638850796080760 OK ( 3.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-almo-strong (20 of 235) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ri-rpa (30 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-xastdp Ne-HF-extRI_XAS.inp RUNTIME FAIL Ne-LDA-e_range.inp 829.640328 OK ( 1.63 sec) H2O-B3LYP-full.inp 519.570612 OK ( 8.29 sec) H2O-B3LYP-full-restart.inp - OK ( 1.20 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 10.54 sec) Ne-pbc-shortrange.inp 890.347478 OK ( 5.46 sec) Ne-pbc-truncated.inp 890.773794 OK ( 5.98 sec) SiH4-PBE0-admm-pseudo.inp 146.188189 OK ( 19.77 sec) CH3-PBE-uks.inp 265.243216 OK ( 21.36 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 4.54 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 4.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-xastdp (5 of 235) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-kg (31 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 0.98 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.41 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.18 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.80 sec) tmol.inp -41.90853885813244 OK ( 0.80 sec) h2.inp -1.03458111733093 OK ( 0.44 sec) h2o-md.inp -185.14802701318180 OK ( 12.70 sec) h2o_str.inp -5.76547341028092 OK ( 4.09 sec) h2o-atprop.inp -185.16704903931225 OK ( 16.17 sec) h2o-atprop0.inp -187.45499307089048 OK ( 2.21 sec) si_geo.inp -14.55678348854958 OK ( 3.09 sec) si_kp.inp -14.75431646498811 OK ( 42.56 sec) h2o_dimer.inp -11.54506384130837 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/xTB/regtest-1 (15 of 235) done in 94.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071196 OK ( 36.83 sec) ice.inp -46.31849039679944 OK ( 13.54 sec) ice2.inp -46.30633640977951 OK ( 32.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/xTB/regtest-5 (19 of 235) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-8 (33 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-4 (32 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846817 OK ( 2.24 sec) He2-cdft-diag-1.inp -4.526329437291808 OK ( 3.10 sec) He2-cdft-diag-2.inp -4.526329530761159 OK ( 3.13 sec) He2-mixed-cdft-diag-1.inp 444.493157682008 OK ( 1.87 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 2.12 sec) He2-mixed-cdft-diag-3.inp 444.493471275987 OK ( 1.79 sec) He2-mixed-cdft-diag-5.inp 444.493471275986 OK ( 1.95 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 1.80 sec) He2-mixed-cdft-diag-7.inp 535.869873289153 OK ( 1.80 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112929556 OK ( 3.08 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418078951 OK ( 2.92 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790051669 OK ( 1.96 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520107 OK ( 14.31 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492489 OK ( 15.45 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075429333 OK ( 20.06 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550178989 OK ( 18.39 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401472 OK ( 9.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-diag (14 of 235) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-2-3 (34 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 14.72 sec) hellium-pbe-4A.inp -4.96152027219960 OK ( 29.51 sec) hellium-pbe-5A.inp -4.96149931118138 OK ( 22.96 sec) ethylene-pbe-4A.inp -26.56120428551343 OK ( 18.16 sec) furane-pbe-4A.inp -80.83277822270711 OK ( 46.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-pod (12 of 235) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sccs-3 (35 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50929106E+00 OK ( 10.71 sec) H2O_stress_numdiag_mme.inp 7.69739712E-02 OK ( 14.69 sec) H2_stress_num.inp -3.92969741E+00 OK ( 18.65 sec) H2_stress_num_mme.inp -1.10026734E+00 OK ( 13.77 sec) CH3_stress_an.inp 1.66383006E+01 OK ( 17.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mp2-stress (29 of 235) done in 78.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-debug h2o_dipole.inp 0.908927636669E+00 OK ( 10.50 sec) h2o_polar.inp 0.164538039001E+02 OK ( 12.84 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 8.27 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 10.12 sec) h2o_gga.inp 0.163373158129E+02 OK ( 31.59 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 32.26 sec) h2o_lri.inp 0.216331204097E+02 OK ( 36.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-debug (13 of 235) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-5 (36 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hfx (37 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159455716 OK ( 14.01 sec) H2O_grad_gpw.inp -16.990049558276347 OK ( 13.49 sec) H2_H2_no_freeHFX.inp -2.307711033963850 OK ( 9.05 sec) O2_dyn.inp -31.519145469519419 OK ( 9.60 sec) O2_dyn_mme.inp 0.50585916 OK ( 14.52 sec) CH_dyn_screen.inp -5.700371305166636 OK ( 13.18 sec) MOM_MP2_geoopt.inp -13.969021662420355 OK ( 14.39 sec) H2O_MD_mme.inp -17.056807611794614 OK ( 20.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mp2-grad (24 of 235) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hfx-2 (38 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895256 OK ( 12.13 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890011 OK ( 14.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sccs-3 (35 of 235) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-7-1 (39 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376183 OK ( 9.48 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244183 OK ( 7.62 sec) RI_RPA_CH3.inp -7.415612316023352 OK ( 11.96 sec) RI_RPA_H2O_SYRK.inp -17.145691221376183 OK ( 10.03 sec) RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 4.49 sec) RI_RPA_H2O_minimax.inp -17.145691263471381 OK ( 9.13 sec) RI_RPA_H2O_PBE0.inp -17.122863632433713 OK ( 11.13 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055689 OK ( 14.92 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745202 OK ( 4.78 sec) RI_RPA_H2O_svd.inp -17.145632690184982 OK ( 8.63 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844343 OK ( 7.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ri-rpa (30 of 235) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mom-2 (40 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380188 OK ( 1.62 sec) H2O-sl.inp -16.68704759380181 OK ( 2.15 sec) H2O-lsd-c.inp -16.68704759380188 OK ( 1.57 sec) H2O-lsd-sl.inp -16.68704759380181 OK ( 1.95 sec) H2O-lsd-c_ic.inp -16.68704759380188 OK ( 1.48 sec) H2O-lsd-sl_ic.inp -16.68704759380182 OK ( 2.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hfx-2 (38 of 235) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gw (41 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860873 OK ( 2.75 sec) H2O-field-gopt-lsd.inp -16.84348812830039 OK ( 5.78 sec) H2O-field.inp -15.90320150373295 OK ( 0.96 sec) H2O-field-lsd.inp -15.92914916395195 OK ( 1.69 sec) HF-field.inp -24.70767796237112 OK ( 4.81 sec) HF-field-gopt.inp -24.70292863028892 OK ( 13.15 sec) HF-field-debug.inp - OK ( 25.03 sec) HF-dfilter-debug.inp - OK ( 14.24 sec) HF-dfield-gopt.inp -24.70417205608722 OK ( 11.00 sec) HF-dfield.inp -24.70404339826429 OK ( 4.90 sec) HF-dfield-debug.inp - OK ( 23.06 sec) HF-loc-field.inp -24.70412191165749 OK ( 5.16 sec) HF-loc-field-gopt.inp -24.72100063320896 OK ( 17.05 sec) HF-loc-field-debug.inp - OK ( 12.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-p-efield (28 of 235) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-rel (42 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326306 OK ( 1.77 sec) H2O_pao_exp.inp -17.202700832965441 OK ( 7.96 sec) H2O_pao_fock.inp -17.202700809205901 OK ( 19.43 sec) H2O_pao_rotinv.inp -17.202692126972380 OK ( 39.17 sec) H2O_pao_eq_prim.inp -17.202700829851942 OK ( 0.94 sec) H2O_pao_gth.inp -17.202684748184787 OK ( 20.21 sec) H2O_pao_exp_cluster.inp -17.202700830164314 OK ( 0.89 sec) H2O_pao_exp_cluster_sp.inp -17.202699245855822 OK ( 0.85 sec) H2O_pao_exp_sp.inp -17.202700349445053 OK ( 0.79 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 18.00 sec) H2O_pao_exp_hybrid.inp -17.202700830084265 OK ( 3.58 sec) H2O_pao_fock_hybrid.inp -17.202700806798706 OK ( 4.72 sec) H2O_pao_rotinv_hybrid.inp -17.202694081268277 OK ( 15.37 sec) H2O_pao_gth_hybrid.inp -17.202681595944732 OK ( 2.59 sec) H2O_ref2.inp -17.202822380853693 OK ( 1.79 sec) H2O_pao_rotinv_restart.inp -17.202811347276061 OK ( 1.58 sec) H2O_pao_check_grad.inp - OK ( 9.85 sec) H2O_pao_mixing.inp -17.204697953022414 OK ( 11.59 sec) H2O_pao_minimal.inp -17.140031230468164 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-pao-2 (26 of 235) done in 171.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-admm-qps (43 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385550931 OK ( 15.07 sec) H2O_H2_pbe_mp2.inp -18.317851247002999 OK ( 22.70 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670577706 OK ( 8.67 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805911990 OK ( 58.68 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711926 OK ( 8.25 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558190 OK ( 9.20 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244875 OK ( 18.45 sec) H2O_H2_pbe_grid.inp -18.324624975505561 OK ( 15.59 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387299 OK ( 7.32 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378221 OK ( 7.15 sec) H_H_given_embed.inp -0.490806789474799 OK ( 3.03 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765952 OK ( 26.34 sec) H2O_H2_pbe_FAB.inp -18.382658543410589 OK ( 21.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-embed (11 of 235) done in 228.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sccs-1 (44 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 3.78 sec) hcn_ts_r.inp 0.0841824082 OK ( 4.10 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.50 sec) hcn_ts_fix_e.inp -0.0641025136 OK ( 8.21 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.60 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.17 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 8.46 sec) hcn_md.inp -16.50121471893117 OK ( 5.29 sec) hcn_meta_coord.inp -16.65113632018280 OK ( 6.11 sec) hcn_meta_chaincoord.inp -16.64019903523810 OK ( 6.03 sec) hcn_meta_chaincoord_kind.inp -16.64019903523815 OK ( 5.98 sec) H2O_meta_pop.inp -17.15519749162328 OK ( 5.95 sec) H2O_meta_langevin.inp -17.16840577558114 OK ( 6.77 sec) Au13ico_mtd.inp -433.32355790138439 OK ( 10.45 sec) Au12_rmsd_AB_mtd.inp -397.79481882164504 OK ( 7.52 sec) Au12_rmsd_A_mtd.inp -397.77606915976071 OK ( 7.35 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 5.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-2-3 (34 of 235) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-kp-1 (45 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.62 sec) si8_broy_stm.inp -30.92831595105482 OK ( 3.63 sec) si8_broy_wc.inp 1902.3465608085 OK ( 2.49 sec) si8_broy_wc_crazy.inp 149.4750128521 OK ( 3.01 sec) si8_broy_wc_crazy_ene.inp 154.1072048902 OK ( 2.64 sec) si8_broy_dav_t300.inp -30.97124289407013 OK ( 3.50 sec) si8_broy_dav_t300_r.inp -31.06536104799820 OK ( 5.09 sec) si8_broy_dav_t5000_r.inp -31.15851463689578 OK ( 3.32 sec) si8_broy_dav_t300_lsd.inp -30.97300207092915 OK ( 6.24 sec) si8_broy_std_md.inp -31.06548770704131 OK ( 8.61 sec) si8_broy_dav_md.inp -31.07283550679342 OK ( 8.49 sec) si8_broy_davsparse_md.inp -31.06607603272781 OK ( 8.03 sec) si8_broy_ch.inp -30.95911274380947 OK ( 6.17 sec) mao_1.inp -34.30168601782063 OK ( 11.91 sec) mao_2.inp -34.30168601782076 OK ( 12.24 sec) mao_3.inp -34.30168601782048 OK ( 12.00 sec) mao_4.inp -16.76483187199734 OK ( 12.17 sec) mao_5.inp -17.15424637319673 OK ( 3.42 sec) local_energy.inp -34.30165995964955 OK ( 4.58 sec) local_stress.inp -31.06560242710608 OK ( 11.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-8 (33 of 235) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-kp-3 (46 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646947 OK ( 3.40 sec) si8_kerker.inp -31.15224294850919 OK ( 3.37 sec) si8_pulay.inp -31.16058546016079 OK ( 3.08 sec) si8_broy.inp -31.14863007616838 OK ( 3.21 sec) si8_pulay_md.inp -31.16148751725106 OK ( 12.76 sec) si8_pulay_skip.inp -31.16145405088853 OK ( 5.46 sec) si8_pulay_reduce.inp -31.16058546016039 OK ( 3.18 sec) si8_pulay_restore.inp -31.16058546016085 OK ( 2.99 sec) si8_pulay_inverse.inp -31.16058546016091 OK ( 3.17 sec) si8_pulay_inv_dbcsr.inp -31.16058546015929 OK ( 3.04 sec) si8_pulay_off.inp -33.01431207828617 OK ( 3.14 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982245 OK ( 3.26 sec) si8_pulay_mocubes.inp -31.16058546016095 OK ( 3.21 sec) si7c_kerker_test4.inp -32.89092890918083 OK ( 3.83 sec) si7c_kerker_test4_nopmix.inp -32.96309487108208 OK ( 3.73 sec) si7c_pulay_gapw.inp -32.83710556023740 OK ( 5.00 sec) si7c_broy_gapw.inp -32.76991775855248 OK ( 5.57 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205771 OK ( 6.77 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736451 OK ( 1.47 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871443 OK ( 6.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-5 (36 of 235) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-slab (47 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 29.17 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21231 OK ( 29.80 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 36.75 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18879 OK ( 28.69 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 29.27 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 22.53 sec) no_pbe_uks_d_tddfpt.inp 0.27364 OK ( 16.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-tddfpt-2 (27 of 235) done in 197.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/ATOM/regtest-pseudo (48 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258754 OK ( 12.21 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454362 OK ( 14.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sccs-1 (44 of 235) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/DFTB/regtest-scc (49 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-kg H2_MD.inp -3.154884535195604 OK ( 13.56 sec) H2_MD-2.inp -3.154887398548106 OK ( 11.46 sec) H2_MD-3.inp -2.128219655065199 OK ( 8.47 sec) H2-libxc.inp -3.045352311648390 OK ( 1.43 sec) H2-libxc-ot.inp -3.045352311439548 OK ( 3.03 sec) H2-libxc-diag.inp -3.045352311652288 OK ( 1.64 sec) geo-phase-1.inp -2.229629395888566 OK ( 18.62 sec) geo-phase-2.inp - OK ( 0.14 sec) H2_KG-1.inp -3.085715086489011 OK ( 0.76 sec) H2_KG-2.inp -3.226998426467425 OK ( 3.38 sec) H2_H2O-xcLC.inp -18.143825547885854 OK ( 1.30 sec) H2_H2O-xcLLP.inp -18.143534964747058 OK ( 1.12 sec) H2_H2O-xcPW86.inp -18.143043340247033 OK ( 0.90 sec) H2_H2O-xcPW91.inp -18.142668216945410 OK ( 1.21 sec) H2_H2O-xcT92.inp -18.143724634599984 OK ( 1.08 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 1.12 sec) H2_H2O_ks.inp -18.130229622911163 OK ( 1.78 sec) H2_H2O_lsks.inp -18.130225854904946 OK ( 1.46 sec) H2_H2O_ec.inp -18.4641086282 OK ( 3.23 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 2.74 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 12.44 sec) 2H2O_ecmao2.inp -34.5024586832 OK ( 55.27 sec) H2-none.inp -3.359679839396549 OK ( 1.73 sec) H2_H2O-vdW.inp -18.149003390914366 OK ( 1.13 sec) H2_H2O-lri.inp 0.00011458 OK ( 5.69 sec) H2_H2O-kglri.inp -18.315743010346875 OK ( 5.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-kg (31 of 235) done in 170.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/DFTB/regtest-scc-2 (50 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-kp-3 cc1.inp -45.38964266770500 OK ( 28.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-kp-3 (46 of 235) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 42.01 sec) Ar_2.inp -1055.79170847233991 OK ( 3.91 sec) Ar_3.inp -1055.30526447110992 OK ( 2.98 sec) Al_1_4.inp -8.27931596226331 OK ( 23.20 sec) H_sym.inp - OK ( 1.48 sec) cc1.inp -45.64761389790397 OK ( 28.32 sec) cc2.inp -46.03625569798460 OK ( 29.45 sec) C_bs.inp -11.26359819449280 OK ( 2.49 sec) C_band1.inp -45.08915810859659 OK ( 10.45 sec) C_band2.inp -45.08915810859660 OK ( 9.86 sec) C_band3.inp -45.08903830930011 OK ( 11.49 sec) ccn1.inp 12.8455 OK ( 7.90 sec) ccn2.inp 12.8456 OK ( 12.95 sec) ccn3.inp 3.7586 OK ( 3.73 sec) ccn4.inp 3.7586 OK ( 6.49 sec) cc2_lri.inp -55.63725191559011 OK ( 17.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-kp-2 (25 of 235) done in 221.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092142638413090 OK ( 11.60 sec) G0W0_H2O_PBE_ev_sc.inp -17.052375554339470 OK ( 12.02 sec) G0W0_OH_PBE_ev_sc.inp -16.414924714822842 OK ( 14.01 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.112415607653398 OK ( 12.38 sec) G0W0_H2O_PBE_periodic.inp -17.143194694028669 OK ( 12.69 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 8.90 sec) G0W0_OH_PBE_ev_sc_svd.inp -16.414906390695425 OK ( 13.71 sec) G0W0_H2O_PBE_ev_sc_RI_HFX_svd.inp -13.112371113794879 OK ( 10.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gw (41 of 235) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-3 (51 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ot (52 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-1 (53 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 1.05 sec) H2O-6.inp -17.14603641576940 OK ( 0.38 sec) H2-geo-1.inp -0.58531808517818 OK ( 0.62 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.50 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.07 sec) H2-geo-4.inp -1.09108573590438 OK ( 5.79 sec) H2-geo-5.inp -1.15154865140789 OK ( 17.27 sec) Cu.inp -64.51883502592329 OK ( 0.91 sec) H2O-debug-1.inp -8.12084591824419 OK ( 2.11 sec) H2O-debug-2.inp -16.00183627256370 OK ( 1.12 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.62 sec) H2O-debug-4.inp -15.74262975087415 OK ( 0.76 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 6.50 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 14.69 sec) H2O-debug-7.inp -34.01122049553677 OK ( 11.83 sec) C2H4-meta.inp -14.34735860769278 OK ( 1.04 sec) test-pdb.inp -115.77996962493077 OK ( 3.12 sec) H2O+SC.inp - OK ( 2.17 sec) spin_restraint.inp -4.63868802467329 OK ( 2.93 sec) H2O-meta_g.inp -17.16168353864566 OK ( 4.74 sec) H2O-meta_hydro.inp -77.65379785725418 OK ( 4.14 sec) H2O-7.inp -17.14737299477586 OK ( 1.70 sec) H2O_wavelet_free.inp -16.59417144697736 OK ( 1.53 sec) H2O_wavelet_free2.inp -16.58217277102578 OK ( 1.40 sec) H2O_wavelet_XZ.inp -16.58705134777259 OK ( 1.19 sec) NO2-EFG-1.inp 0.2895206349786772E+00 OK ( 1.26 sec) H2O-8.inp -16.99998002341024 OK ( 1.35 sec) H2O-9.inp -17.16151288983610 OK ( 5.35 sec) H.inp -0.40345508311902 OK ( 1.04 sec) basis_none_1.inp -17.10569678703728 OK ( 13.35 sec) basis_none_2.inp -17.11076726662859 OK ( 10.05 sec) cell-1.inp -21.0495583581 OK ( 0.84 sec) cell-2.inp -21.0496558677 OK ( 0.93 sec) He3_multi_ddapc.inp -7.33496693767835 OK ( 1.55 sec) N.inp -9.66927782045851 OK ( 0.60 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.55 sec) h2o-otdiag.inp -17.09951347001471 OK ( 2.16 sec) h2o-diag.inp -16.10105776220370 OK ( 0.34 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 0.78 sec) h2o-otdiag-lsd.inp -12.43939517292126 OK ( 2.23 sec) H2O-extpot.inp -17.140002715561550 OK ( 5.07 sec) H-extpot.inp 0.367583149161544 OK ( 2.40 sec) H2O-analytic_vee.inp -17.165089831978875 OK ( 7.39 sec) H2O-read_cube.inp -17.165069594465514 OK ( 3.16 sec) 2H2O_meta_welltemp.inp -34.16302155141473 OK ( 2.73 sec) ND3_meta_welltemp.inp -11.80921591725916 OK ( 1.32 sec) H2O-gapw.inp -17.13880431623736 OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-4 (32 of 235) done in 173.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ps-implicit-2-1 (54 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 19.51 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504247 OK ( 20.92 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 24.96 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348504 OK ( 30.79 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152200 OK ( 24.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mom-2 (40 of 235) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-rtp-3 (55 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.07 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.81 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.02 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.15 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.91 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.20 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.27 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.38 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.13 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.27 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.34 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.89 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.17 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.82 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.92 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.87 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.01 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.97 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.36 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.43 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.80 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.42 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 ( 2.06 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.12 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.94 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.19 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.26 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.41 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.23 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.33 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.25 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.33 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.26 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.75 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.70 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.03 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.00 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.55 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 8.17 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.56 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.50 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.20 sec) UO2-4x4x4-core-shell-debug.inp 0.0000143034 OK ( 2.42 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.13 sec) UO2-4x4x4-autofit.inp -948.240950200416592 OK ( 1.52 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.19 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.38 sec) UO2-2x2x2-coord-0.inp -77.461096471996399 OK ( 0.19 sec) UO2-2x2x2-coord-1.inp -77.461096471996399 OK ( 0.33 sec) UO2-2x2x2-coord-2.inp -77.461096471996441 OK ( 0.24 sec) UO2-2x2x2-coord-3.inp -77.461096471996299 OK ( 0.34 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-7-1 (39 of 235) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dft-vdw-corr-3 (56 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089170 OK ( 2.15 sec) H2O-hfx-2.inp -75.88215405089174 OK ( 2.14 sec) H2O-hfx-3.inp -75.90339016479452 OK ( 2.29 sec) CH-hfx-md.inp -0.382647034596E+02 OK ( 6.85 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 6.99 sec) H2O_pw.inp -3.7204188635 OK ( 4.16 sec) 4H2O-disk.inp -301.75610704461133 OK ( 7.29 sec) 4H2O-mix-disk-ram.inp -301.75610704462258 OK ( 6.73 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704461690 OK ( 15.71 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 16.22 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 10.38 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 10.90 sec) H2O-hfx-atprop.inp -16.95511512921175 OK ( 2.40 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.07 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 5.51 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496522 OK ( 5.00 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.70 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 12.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hfx (37 of 235) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-opt (57 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-rel h2o-1.inp -75.93975427735769 OK ( 5.65 sec) h2o-2.inp -75.93978939364530 OK ( 5.63 sec) h2o-3.inp -75.94409355501679 OK ( 17.71 sec) h2o-4.inp -75.95928404016043 OK ( 17.85 sec) h2o-5.inp -75.51398967206602 OK ( 17.97 sec) Hg_rel.inp -19596.66535604428645 OK ( 38.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-rel (42 of 235) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hfx-block (58 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 44.65 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 44.59 sec) w512_pint_nose.inp 9.5780711530208720 OK ( 2.66 sec) w512_pint_gle.inp -3.5646497002021236 OK ( 3.74 sec) w512_pint_pile.inp 3.1079980573535786 OK ( 5.25 sec) w512_pint_piglet.inp 218.99114652708784 OK ( 33.40 sec) w512_pint_qtb_fp0.inp 3.1097152626528972 OK ( 5.94 sec) w512_pint_qtb_fp1.inp 3.1102704018041099 OK ( 6.00 sec) w512_pint_qtb_fp1-1.restart 8.5170440538050443 OK ( 7.54 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.40 sec) he32_density.inp -6.8432379611996024E-005 OK ( 10.98 sec) he32_only_worm.inp -7.1964673900364227E-005 OK ( 28.94 sec) he32_only_worm_restart.inp -7.0863224005139337E-005 OK ( 10.96 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 30.52 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 31.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Pimd/regtest-2 (23 of 235) done in 287.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ls-rtp (59 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 19.52 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 19.43 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 20.05 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 20.73 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 18.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-slab (47 of 235) done in 101.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-kp-1 c_1.inp -45.10384660417800 OK ( 8.46 sec) c_2.inp -45.68042106170795 OK ( 17.99 sec) c_3.inp -45.66762356228011 OK ( 10.99 sec) c_4.inp -45.66762356228016 OK ( 10.89 sec) c_5.inp -46.02680478900346 OK ( 6.79 sec) c_6.inp -45.65758013574600 OK ( 6.84 sec) c_gapw.inp -302.06260708401169 OK ( 15.79 sec) c_gapwxc.inp -45.66746891705025 OK ( 13.62 sec) cn_1.inp -49.27303752713802 OK ( 14.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-kp-1 (45 of 235) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-xc (61 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/SE/regtest-force-mixing (60 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083593311 OK ( 9.76 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083454636 OK ( 28.35 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.51 sec) H2O-ADMMS.inp -16.85334183947312 OK ( 3.68 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905329 OK ( 29.83 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257281 OK ( 40.76 sec) O2-triplett-ADMMS.inp -31.21968910712760 OK ( 8.43 sec) H2O-ADMMS-OPTX.inp -16.85655784132826 OK ( 4.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-admm-qps (43 of 235) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hfx-wfn-fitting (62 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.34 sec) C2H4.inp -13.40449179372099 OK ( 1.81 sec) He2_ddapc_constraint.inp -5.12409717641063 OK ( 2.60 sec) He2_ddapc_constraint-2.inp -45.93926926438210 OK ( 2.32 sec) He2_ddapc_constraint-3.inp -6.83736408140519 OK ( 2.84 sec) He2_none.inp -5.14307655580281 OK ( 1.30 sec) He2_none_full_all.inp -5.14633419449009 OK ( 2.74 sec) He2_none_full_single.inp -5.14635296460520 OK ( 2.49 sec) He2_none_full_inverse.inp -5.14635321477145 OK ( 3.01 sec) He2_lumos.inp - OK ( 6.42 sec) H2O-geo-ot-evals.inp -16.79779859561357 OK ( 1.16 sec) H2O-geo-ot-mols.inp -33.56384349081976 OK ( 2.00 sec) H2O-geo-ot-pdos.inp -17.11010057083328 OK ( 4.15 sec) H2O-geo-pdos.inp -17.11090886162136 OK ( 3.47 sec) H2O-geo-pdos_comp.inp -17.11090886166300 OK ( 4.92 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083331 OK ( 5.63 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 4.97 sec) H2O-geo-ot-lumo-all.inp -17.08951226957502 OK ( 4.47 sec) sic_ddapc_rt.inp -13.49756230182120 OK ( 1.34 sec) He2_ddapc_constraint-4.inp -5.11306984458357 OK ( 2.44 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 9.90 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 5.10 sec) sic_energy.inp -16.68885651350377 OK ( 0.60 sec) C2H4-elf.inp -13.40989428665441 OK ( 1.45 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.28 sec) He_a_xz.inp -2.79892418663782 OK ( 0.28 sec) He_a_yz.inp -2.79892418663782 OK ( 0.40 sec) He_a_xy.inp -2.79892418663782 OK ( 0.23 sec) He_a_x.inp -2.79893091482718 OK ( 0.32 sec) He_a_y.inp -2.79893091482718 OK ( 0.36 sec) He_a_z.inp -2.79893091482718 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ot (52 of 235) done in 90.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945007 OK ( 0.77 sec) NO2_lsd.inp -41.80953286582597 OK ( 1.92 sec) Ar-2.inp -21.04944232945006 OK ( 0.94 sec) Ar-3.inp -21.04610871679237 OK ( 0.45 sec) H2O_tddfpt.inp - OK ( 2.75 sec) H2O-tddfpt-saop.inp -17.25120086999037 OK ( 6.68 sec) Ar-4.inp -21.02354170107187 OK ( 1.24 sec) Ar-5.inp -20.99356122928001 OK ( 0.62 sec) pyridine.inp -57.88808977114640 OK ( 1.62 sec) Ar-12.inp -20.98454527375585 OK ( 0.21 sec) Ar-6.inp -63.10192148105189 OK ( 0.37 sec) Ar-7.inp -63.10192148105186 OK ( 0.47 sec) Ar-8.inp -63.10192148105188 OK ( 0.44 sec) Ar-9.inp -63.29915444324064 OK ( 0.79 sec) Ar-10.inp -63.29916456439324 OK ( 0.69 sec) Ar-11.inp -63.29916456439325 OK ( 0.59 sec) Ar-13.inp -21.19887771998747 OK ( 1.67 sec) K2.inp -0.37652979291129 OK ( 1.36 sec) H2.inp -1.06345574964568 OK ( 0.28 sec) H2O-geoopt.inp -17.15265558923486 OK ( 2.06 sec) H2O-fixed.inp -17.15247383311387 OK ( 1.55 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.50 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.49 sec) H2-inpp.inp - OK ( 0.34 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.64 sec) core_pp_1.inp -17.06757316657722 OK ( 0.36 sec) core_pp_2.inp -16.52445511125474 OK ( 0.41 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.07 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.68 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.39 sec) H2O-none.inp -17.64549062021286 OK ( 0.27 sec) H2O-noheader.inp -17.64549062021286 OK ( 0.28 sec) h4.t1.inp -2.09271001057167 OK ( 0.37 sec) h4.t2.inp -1.16908577342979 OK ( 0.45 sec) h4.t3.inp -2.02728809228231 OK ( 0.58 sec) h4.t4.inp 2.20545334176726 OK ( 0.63 sec) h4.t5.inp -2.09271001057167 OK ( 0.48 sec) h2.t1.inp -1.13667556231480 OK ( 4.47 sec) h2.t2.inp -1.13667556231480 OK ( 4.67 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 19.08 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 0.79 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.69 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.68 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.67 sec) Ne_debug.inp -34.33457110273913 OK ( 2.89 sec) ghost_md.inp 0.00000000000000 OK ( 2.43 sec) hf.inp -19.51410572404099 OK ( 0.45 sec) He_PBE.inp -1.14398524502663 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-1 (53 of 235) done in 88.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.66 sec) base2.inp -4.08611630192434 OK ( 3.36 sec) base3.inp -4.08519715577319 OK ( 7.23 sec) str1.inp -4.08612900850098 OK ( 7.44 sec) str2.inp -32.67544573650540 OK ( 43.43 sec) str3.inp -4.08521550626913 OK ( 40.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/DFTB/regtest-scc-2 (50 of 235) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-libxc (64 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ps-implicit-2-2 (65 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-tddfpt (63 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.27 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.42 sec) h2o_pint_qs_nve.inp -17.137404051108668 OK ( 8.82 sec) h2o_pint_qs_nose.inp -17.129537082523932 OK ( 10.41 sec) h2o_pint_qs_nose_restart.inp -17.129536882869267 OK ( 9.88 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.17 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.17 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.19 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.18 sec) he32_only.inp -6.8432379611996024E-005 OK ( 56.86 sec) he32_only_restart.inp -6.9355037438371308E-005 OK ( 53.94 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 51.13 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 53.25 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 49.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Pimd/regtest-1 (22 of 235) done in 329.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673132 OK ( 30.90 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 23.69 sec) Hplus_dbl_cstr_md.inp -0.240556884150052 OK ( 12.47 sec) H2O_dbl_cstr_otcg.inp -17.21985837788913 OK ( 14.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ps-implicit-2-1 (54 of 235) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-6-2 (67 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 4.49 sec) wfn_mix_1.inp -16.04727317022249 OK ( 1.81 sec) wfn_mix_2.inp -17.19408422718462 OK ( 7.06 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 5.58 sec) wfn_mix_loc-1.inp -16.86459883778744 OK ( 3.58 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 5.69 sec) wfn_mix_loc_mark-1.inp -16.75084004876548 OK ( 2.11 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 6.14 sec) H2O-delta-01.inp -16.81088193410584 OK ( 11.20 sec) H2O-delta-02.inp -17.17819891050733 OK ( 5.16 sec) H2O-delta-03.inp -16.81088185881393 OK ( 10.46 sec) H2O-delta-04.inp -17.17819854564469 OK ( 4.83 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 5.34 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 3.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-rtp-3 (55 of 235) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-1 (66 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.74 sec) H+.TI.inp 0.01842623370778 OK ( 0.77 sec) He2H-.inp -0.64219584509871 OK ( 0.48 sec) H+-bloechl.inp 0.01842328533394 OK ( 0.40 sec) He2H-bloechl-md.inp -0.53855807719789 OK ( 0.81 sec) He2H-bloechl.inp -0.33998448719887 OK ( 0.43 sec) H2O-bloechl.inp -17.15579833538242 OK ( 2.85 sec) H2O-bloechl-Spl.inp -17.15578542659978 OK ( 2.61 sec) H2O-bloechl-restraint.inp -17.14839328274742 OK ( 3.31 sec) CN.inp 0.751382 OK ( 0.46 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 2.14 sec) 2H2O_bsse.inp -0.000221 OK ( 1.49 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.14 sec) 3H2O_bsse.inp -1.271091 OK ( 2.94 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 2.93 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.87 sec) H2O-langevin-1.inp -17.14549194477159 OK ( 1.36 sec) H2O-langevin-2.inp -17.14566019283182 OK ( 0.75 sec) H2O-ref-1.inp -17.14023455321826 OK ( 1.04 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.99 sec) H2O-ata.inp -17.14619644954590 OK ( 0.96 sec) CN-lowdin.inp 1.000000 OK ( 0.67 sec) H-ROKS.inp -0.47437344090953 OK ( 0.90 sec) N-ROKS.inp -9.72861898224371 OK ( 0.97 sec) O2-ROKS.inp -31.86289250210089 OK ( 3.20 sec) H+solv1.inp -0.10460403923644 OK ( 1.99 sec) H2O-solv.inp -14.76967241572262 OK ( 2.31 sec) H2O-solv2.inp -14.76967241572262 OK ( 3.11 sec) H2O-xc_none.inp -13.34544335665428 OK ( 1.64 sec) dynamics.inp -15.53408184179010 OK ( 0.47 sec) CH3OH.inp - OK ( 0.79 sec) rsgrid-dist-2.inp -17.15330028497963 OK ( 2.43 sec) rsgrid-dist-3.inp -16.47649111001154 OK ( 2.38 sec) dynamics-2.inp -17.19699427513456 OK ( 2.42 sec) ghost_overlap.inp -17.10554013166118 OK ( 1.72 sec) ghost_overlap_vdw.inp -17.10561530236845 OK ( 1.88 sec) NO2-mulliken.inp 1.000000 OK ( 2.79 sec) NO2-lowdin.inp 1.000000 OK ( 2.76 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046758 OK ( 0.92 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235403 OK ( 6.87 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571111 OK ( 13.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-3 (51 of 235) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-lvlshift (69 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-12 (68 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863478 OK ( 5.73 sec) argon06.inp -85.19494678034607 OK ( 2.88 sec) argon07.inp -85.02985035983622 OK ( 6.98 sec) argon08.inp -85.02799062154803 OK ( 7.15 sec) argon09.inp -85.03363749232177 OK ( 4.28 sec) argon10.inp -85.03362446785526 OK ( 4.12 sec) argon11.inp -84.67837136853490 OK ( 8.03 sec) argon12.inp -84.67843111943687 OK ( 9.40 sec) argon13.inp -84.82011217379535 OK ( 5.93 sec) argon14.inp -84.69943317947254 OK ( 3.37 sec) argon-beef.inp -42.46387625350552 OK ( 11.91 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.38 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.02 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.45 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dft-vdw-corr-3 (56 of 235) done in 90.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498910 OK ( 15.61 sec) H-B3LYP-q1.inp 2.5421532443 OK ( 15.65 sec) O-B97-q6.inp 0.0006817004 OK ( 15.16 sec) O-PBE0-q6.inp 2055.4454906974 OK ( 26.70 sec) O_KG.inp 0.9385716530E-01 OK ( 0.09 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.19 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.37 sec) C_nlcc_3.inp 21.5247535026 OK ( 7.79 sec) C_nlcc_4.inp 1226.0264508469 OK ( 39.81 sec) upf1.inp -5.352864657647 OK ( 0.77 sec) upf2.inp -5.363886120382 OK ( 0.81 sec) ecp1.inp -5.362932801635 OK ( 0.15 sec) ecp2.inp -5.362932801635 OK ( 0.21 sec) ecp3.inp -14.882766372377 OK ( 0.23 sec) C_basis1.inp -37.747721651890 OK ( 0.28 sec) C_basis2.inp -37.728835366125 OK ( 0.26 sec) C_basis3.inp -13.923782735900 OK ( 0.36 sec) C_grb.inp -5.360945665362 OK ( 0.68 sec) Li_NLCC.inp 0.5527955347 OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/ATOM/regtest-pseudo (48 of 235) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ps-implicit-1-3 (71 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543689 OK ( 0.63 sec) geo_opt_cg_2pnt.inp -35.282422123859639 OK ( 0.43 sec) geo_opt_cg_fit.inp -35.282422125840014 OK ( 0.84 sec) geo_opt_cg_gold.inp -35.282422125930815 OK ( 0.87 sec) geo_opt_lbfgs.inp -35.282422125160892 OK ( 0.27 sec) cell_opt_direct_bfgs.inp -35.644084205321512 OK ( 0.79 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340747 OK ( 0.85 sec) cell_opt_direct_cg_gold.inp -35.644084195146867 OK ( 2.59 sec) cell_opt_direct_lbfgs.inp -35.644084204265404 OK ( 0.55 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653671 OK ( 3.73 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151713344 OK ( 1.60 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203937410 OK ( 3.86 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204018078 OK ( 2.92 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084184797499 OK ( 1.12 sec) cs_geo_opt_bfgs.inp -34.165775691655007 OK ( 0.82 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242086 OK ( 0.51 sec) cs_geo_opt_cg_fit.inp -34.165775838192360 OK ( 1.44 sec) cs_geo_opt_cg_gold.inp -34.165775835825684 OK ( 1.41 sec) cs_geo_opt_lbfgs.inp -34.165775670048326 OK ( 0.25 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233420 OK ( 0.99 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869048999 OK ( 0.73 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578811 OK ( 2.24 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212057 OK ( 0.36 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767904 OK ( 1.74 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395702637637 OK ( 1.65 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859447847 OK ( 2.15 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865212103 OK ( 1.67 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395821872698 OK ( 1.13 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266583 OK ( 0.52 sec) cell_sym_cubic.inp -129.122479140832297 OK ( 2.42 sec) cell_sym_hexagonal.inp -129.052065329280822 OK ( 3.15 sec) cell_sym_monoclinic.inp -129.286370399261699 OK ( 2.80 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702726294 OK ( 2.89 sec) cell_sym_none.inp -129.286370354622704 OK ( 3.03 sec) cell_sym_orthorhombic.inp -129.286369453114389 OK ( 2.21 sec) cell_sym_rhombohedral.inp -129.034371050819601 OK ( 2.56 sec) cell_sym_tetragonal_ab.inp -129.236924442243776 OK ( 2.26 sec) cell_sym_tetragonal_ac.inp -129.221951290976506 OK ( 2.69 sec) cell_sym_tetragonal_bc.inp -129.123186086825058 OK ( 2.06 sec) cell_sym_tetragonal.inp -129.236924420539282 OK ( 2.33 sec) cell_sym_triclinic.inp -129.286370336790895 OK ( 2.48 sec) cell_opt_constraint_none.inp -1210.562919201927571 OK ( 1.85 sec) cell_opt_constraint_xy.inp -1210.460826328726853 OK ( 1.31 sec) cell_opt_constraint_z.inp -1210.524637046940597 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-opt (57 of 235) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-admm-4 (72 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-plus_u (70 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.23 sec) ch2o-2.inp -5.75087368892706 OK ( 0.14 sec) ch2o-3.inp -5.75463060809440 OK ( 0.37 sec) H+.inp 0.23499952945092 OK ( 0.68 sec) ch2o-4.inp -5.75087369849491 OK ( 0.32 sec) ch2o-5.inp -5.75463063389101 OK ( 1.01 sec) ch2o.inp -5.75087391751536 OK ( 0.12 sec) ch2o-r.inp -5.75087391754637 OK ( 0.11 sec) ch2o-p.inp -5.75087391754637 OK ( 0.10 sec) co.inp -5.04980895105760 OK ( 0.07 sec) h2o-1.inp -130.55701160134765 OK ( 3.19 sec) h2o-2.inp -130.54671457542989 OK ( 2.26 sec) h2o-3.inp -130.53135445145830 OK ( 2.38 sec) h2o-4.inp -130.55701202522687 OK ( 3.14 sec) h2o.inp -130.41378131485678 OK ( 1.18 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.94 sec) ch2o-ot1.inp -5.75817760657273 OK ( 0.20 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.22 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.21 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.22 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.14 sec) h2o-5.inp -130.55701160134765 OK ( 3.24 sec) test-lsd.inp -5.75878702495211 OK ( 0.68 sec) fa_atprop.inp -5.75463073188987 OK ( 0.36 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.11 sec) h2o_atprop.inp -130.55609411129308 OK ( 9.11 sec) h2o_md.inp -130.43511524968483 OK ( 5.75 sec) h2o_emd.inp -4.06522754234820 OK ( 2.33 sec) h2o_rtp.inp -4.06552855730936 OK ( 0.96 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.14 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.66 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.69 sec) h2o_disp1.inp -130.41378131485678 OK ( 1.80 sec) h2o_disp2.inp -130.75835613183952 OK ( 1.59 sec) h2o_disp3.inp -130.76542984866674 OK ( 7.93 sec) h2o-6.inp -131.25337252595799 OK ( 8.42 sec) h2o-7.inp -131.26536755467674 OK ( 10.61 sec) h2o-atprop1.inp -130.77763634728399 OK ( 11.06 sec) h2o-atprop2.inp -131.68099550861820 OK ( 10.55 sec) h2o-atprop3.inp -131.33465894123006 OK ( 6.68 sec) c_kp1.inp -13.76936383448729 OK ( 10.83 sec) c_kp2.inp -13.76786043591555 OK ( 8.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/DFTB/regtest-scc (49 of 235) done in 139.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414315 OK ( 13.82 sec) H2-block-02.inp -5.92585104414315 OK ( 13.30 sec) H2-block-03.inp -5.92585104414316 OK ( 13.29 sec) H2-block-04.inp -5.92585104414315 OK ( 13.07 sec) H2-block-05.inp -6.05772455347402 OK ( 3.72 sec) H2-block-06.inp -5.79943194406138 OK ( 27.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hfx-block (58 of 235) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gw-ic-model (74 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/ATOM/regtest-1 (73 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/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 ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443194966 OK ( 14.24 sec) 3H2_PBE.inp -0.79527067237464 OK ( 24.28 sec) 1H2_PBEsol.inp -1.14060061541861 OK ( 15.24 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 24.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-xc (61 of 235) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-almo-md (75 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 11.63 sec) IC_wavefunction_update.inp -2.50 OK ( 14.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gw-ic-model (74 of 235) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-pao-1 (76 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072624 OK ( 13.34 sec) CH3-PBE0.inp -7.36936246289274 OK ( 8.49 sec) CH3-PBE0_TC.inp -7.35880126708416 OK ( 23.88 sec) CH4-HSE06.inp -8.07752172778384 OK ( 8.82 sec) CH4-PBE0.inp -8.07859057522374 OK ( 6.88 sec) CH4-PBE0_TC.inp -8.06493647353902 OK ( 14.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hfx-wfn-fitting (62 of 235) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ri-mp2 (77 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886947 OK ( 23.46 sec) H2O_mixed_periodic_planar.inp -17.23057683721554 OK ( 28.04 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 17.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ps-implicit-2-2 (65 of 235) done in 70.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055454 OK ( 4.65 sec) H2O-ls-emd-ewindow.inp 0.05293807927655 OK ( 3.02 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 1.60 sec) H2O-ls-rtp-bch.inp -17.08907706661389 OK ( 1.60 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 2.50 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 1.01 sec) H2O-ls-emd-scf-restart.inp -17.08906866055454 OK ( 1.15 sec) H2O-ls-emd-mcweeny.inp -17.08906866055460 OK ( 3.11 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336033 OK ( 1.27 sec) emd-KG.inp -18.11820168793887 OK ( 2.07 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 2.15 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.85 sec) H2O-ls-emd-mixing.inp -17.08894042535876 OK ( 6.83 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817139 OK ( 63.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ls-rtp (59 of 235) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-almo-2 (78 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nonortho (79 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 3.18 sec) H2O_tddfpt-t-1.inp 0.304926E+00 OK ( 4.25 sec) NO_tddfpt-s-1.inp 0.403576E+00 OK ( 10.71 sec) NO_tddfpt-t-1.inp 0.370458E+00 OK ( 10.37 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 3.07 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 3.26 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 11.27 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 2.78 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 3.73 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 8.66 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 12.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-tddfpt (63 of 235) done in 79.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.05 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.16 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 ( 0.86 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.38 sec) acn-3.inp - OK ( 1.11 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.15 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.10 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.15 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.13 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.68 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.36 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.59 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 ( 0.96 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.21 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.19 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 0.99 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.15 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.15 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.37 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.40 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.23 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.19 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.53 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.61 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.45 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.49 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.58 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.21 sec) interface.inp -0.582242994901E+00 OK ( 0.09 sec) interface-2.inp - OK ( 0.08 sec) mfi_geo.inp 0.1229559807 OK ( 0.60 sec) mfi_geo2.inp 0.0119785072 OK ( 1.14 sec) mfi_geo3.inp 0.0000039863 OK ( 1.53 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.89 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.76 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.73 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.74 sec) argon_opt_cell.inp -0.1961398250 OK ( 8.09 sec) argon_opt_cell_ks.inp -0.1951725673 OK ( 6.67 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.10 sec) Si_tersoff.inp -4.9278652447 OK ( 2.67 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.56 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.54 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.11 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.11 sec) ch4legendre.inp 0.000337730329915 OK ( 0.03 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-12 (68 of 235) done in 71.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249489 OK ( 15.14 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 15.18 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272536 OK ( 15.27 sec) si8_noort_broy_wc_direct_ene.inp 555.1772187542 OK ( 14.97 sec) si8_lsd_broy_stm.inp -30.92831595105481 OK ( 5.02 sec) si8_lsd_broy_wc_ene.inp 1440.4657847181 OK ( 4.77 sec) si8_lsd_broy_wc.inp 2032.3804983318 OK ( 4.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-6-2 (67 of 235) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-7-2 (82 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gapw-4 (80 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271808 OK ( 0.49 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 4.81 sec) H2O-qmmm-gauss-2.inp -16.86188849951897 OK ( 0.95 sec) H2O-qmmm-gauss-3.inp -16.83342020737357 OK ( 1.18 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.95 sec) H2O-qmmm-gauss-5.inp -16.86188849951897 OK ( 0.70 sec) H2O-qmmm-gauss-6.inp -16.78375982392697 OK ( 0.62 sec) H2O-qmmm-gauss-7.inp -16.89896479547880 OK ( 0.69 sec) H2O-qmmm-gauss-8.inp -16.87501328402680 OK ( 0.74 sec) H2O-qmmm-gauss-9.inp -16.69361998788067 OK ( 0.61 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 1.14 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.97 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 1.04 sec) H2O-qmmm-gauss-13.inp -16.67363982385442 OK ( 1.88 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.39 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.58 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.84 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.43 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.67 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.31 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.76 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 13.70 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359774 OK ( 21.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-1 (66 of 235) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/SE/regtest (81 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nmr-uks-1 (83 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581143 OK ( 4.97 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469094 OK ( 3.50 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454130 OK ( 3.12 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 7.27 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581141 OK ( 3.57 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997488 OK ( 4.54 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454520 OK ( 6.47 sec) H2O-tpssx_libxc.inp -33.88300963207324 OK ( 2.78 sec) diamond_br89_libxc_uks.inp -11.06581614935770 OK ( 35.14 sec) diamond_br89_libxc.inp -11.06581614935770 OK ( 17.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-libxc (64 of 235) done in 93.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 94.39 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 19.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/SE/regtest-force-mixing (60 of 235) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hybrid-4 (85 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hfx-periodic (84 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 9.97 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 10.81 sec) c2h2-gpw-off.inp -12.47387109222236 OK ( 9.96 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.60 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 9.72 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 10.43 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 9.68 sec) c2h2-gpw-restore.inp 0.261219 OK ( 9.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-lvlshift (69 of 235) done in 83.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133891 OK ( 2.15 sec) H2O-rks-otcg.inp 0.00810424613501 OK ( 3.13 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 2.10 sec) H2O-uks-otcg.inp 0.00708256762859 OK ( 3.58 sec) H2O-rks-diag-mulliken.inp 0.04016461184324 OK ( 2.15 sec) H2O-rks-otcg-mulliken.inp 0.04016161500029 OK ( 3.27 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 2.03 sec) H2O-uks-otcg-mulliken.inp 0.04340807278619 OK ( 3.26 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 0.90 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.31 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 1.35 sec) H2O-uks-otcg-lowdin.inp 0.03279099850895 OK ( 1.68 sec) H2O-rks-u_ramping.inp 0.04016157929104 OK ( 6.15 sec) H2O-uks-u_ramping.inp 0.04016672579215 OK ( 10.90 sec) H2O-rks-u_ramping_reset.inp 0.04016030392333 OK ( 9.53 sec) H2O-uks-u_ramping_reset.inp 0.04016518529363 OK ( 13.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-plus_u (70 of 235) done in 72.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 5.30 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824589 OK ( 4.77 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540834 OK ( 4.69 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824591 OK ( 4.70 sec) MD-1.inp -8.09070010110267 OK ( 17.43 sec) MD-2_OT.inp -8.08815690727263 OK ( 17.99 sec) MD-2_no_OT.inp -8.08817594712134 OK ( 16.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-admm-4 (72 of 235) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gapw (86 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ot-1 (88 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nmr-6 (87 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/ATOM/regtest-1 Ac.inp -24338.791030113960 OK ( 0.07 sec) Ag.inp -5315.691187428844 OK ( 0.55 sec) Al.inp -242.815232497782 OK ( 0.29 sec) Am.inp -30427.792798441285 OK ( 0.50 sec) Ar.inp -526.694446799818 OK ( 0.34 sec) As.inp -2260.822276847667 OK ( 0.36 sec) At.inp -21838.167125322670 OK ( 0.17 sec) Au.inp -19017.203789898034 OK ( 0.16 sec) Ba.inp -8135.267022793073 OK ( 0.14 sec) Be.inp -12.028666750855 OK ( 0.05 sec) Bi.inp -21538.492056252140 OK ( 0.96 sec) B.inp -24.642996122822 OK ( 0.47 sec) Bk.inp -29092.102935137165 OK ( 0.28 sec) Br.inp -2573.230344502086 OK ( 0.07 sec) Ca.inp -36.624348718726 OK ( 0.07 sec) Cd.inp -4755.162250522528 OK ( 0.04 sec) Ce.inp -7580.953295739573 OK ( 0.21 sec) Cf.inp -32945.088998310392 OK ( 0.27 sec) C.inp -37.800453482379 OK ( 0.23 sec) Cl.inp -12.014421996940 OK ( 0.07 sec) Cm.inp -32145.587504854797 OK ( 0.25 sec) Co.inp -1380.064008932945 OK ( 0.24 sec) Cr.inp -1048.280115347603 OK ( 0.24 sec) Cs.inp -7783.852858866897 OK ( 0.33 sec) Cu.inp -1660.947580362260 OK ( 0.47 sec) Dy.inp -12424.359254432295 OK ( 0.41 sec) Er.inp -13365.376348109592 OK ( 0.34 sec) Es.inp -28975.418149043024 OK ( 0.04 sec) Eu.inp -11038.900942216149 OK ( 0.37 sec) Fe.inp -1269.185907354047 OK ( 0.09 sec) F.inp -24.155930244393 OK ( 0.05 sec) Fm.inp -31274.345815344732 OK ( 0.41 sec) Fr.inp -24256.533496929889 OK ( 0.33 sec) Ga.inp -141.305136524844 OK ( 0.09 sec) Gd.inp -10382.687670791549 OK ( 0.27 sec) Ge.inp -2076.605271023548 OK ( 0.60 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084757 OK ( 0.25 sec) Hg.inp -18489.969415112231 OK ( 0.62 sec) H.inp -0.457648648451 OK ( 0.17 sec) Ho.inp -12061.463640656397 OK ( 0.40 sec) I.inp -6277.337937891362 OK ( 0.04 sec) In.inp -5742.002592064516 OK ( 0.40 sec) Ir.inp -16809.392853649329 OK ( 0.74 sec) K.inp -599.894767798057 OK ( 0.04 sec) Kr.inp -1202.238539503376 OK ( 0.28 sec) La.inp -8907.178393447972 OK ( 0.14 sec) Li.inp -7.448964316275 OK ( 0.20 sec) Lr.inp -33560.761446558783 OK ( 0.18 sec) Lu.inp -13847.754838320025 OK ( 0.13 sec) Md.inp -32034.920390459134 OK ( 0.20 sec) Mg.inp -199.838235999810 OK ( 0.02 sec) Mn.inp -1148.426745992357 OK ( 0.26 sec) Mo.inp -7.280764062212 OK ( 0.16 sec) Na.inp -162.164361900050 OK ( 0.55 sec) Nb.inp -3788.706944734594 OK ( 0.22 sec) Nd.inp -9285.360557295495 OK ( 0.81 sec) Ne.inp -128.741292431383 OK ( 0.45 sec) Ni.inp -1507.584369129008 OK ( 0.40 sec) N.inp -54.324392743876 OK ( 0.08 sec) No.inp -32781.062987846948 OK ( 0.19 sec) Np.inp -26324.227023421874 OK ( 0.11 sec) O.inp -74.916452218172 OK ( 0.09 sec) Os.inp -16293.593739778900 OK ( 0.25 sec) Pa.inp -25009.637645804294 OK ( 0.22 sec) Pb.inp -19523.620036653607 OK ( 0.55 sec) Pd.inp -4937.941493761926 OK ( 0.44 sec) P.inp -341.025422074613 OK ( 0.66 sec) Pm.inp -9651.249736044914 OK ( 0.31 sec) Po.inp -20670.502303047509 OK ( 0.24 sec) Pr.inp -8895.969300207926 OK ( 0.23 sec) Pt.inp -16995.855824396458 OK ( 0.19 sec) Pu.inp -27028.459891878905 OK ( 0.53 sec) Ra.inp -14723.104398983785 OK ( 0.12 sec) Rb.inp -2936.319637163680 OK ( 0.44 sec) Re.inp -15779.783125021488 OK ( 0.14 sec) Rh.inp -4682.991529519680 OK ( 0.05 sec) Rn.inp -21819.776384259410 OK ( 0.50 sec) Ru.inp -4438.882360361492 OK ( 0.22 sec) Sb.inp -6310.230407621436 OK ( 0.26 sec) Sc.inp -758.665287388328 OK ( 0.17 sec) Se.inp -2401.120959563853 OK ( 0.39 sec) Si.inp -289.360567005379 OK ( 0.23 sec) S.inp -398.093297681922 OK ( 0.25 sec) Sm.inp -10038.122558654828 OK ( 0.41 sec) Sn.inp -6019.814831869669 OK ( 0.24 sec) Sr.inp -3129.388218546484 OK ( 0.23 sec) Ta.inp -14795.474901677380 OK ( 0.30 sec) Tb.inp -11229.649115708402 OK ( 0.16 sec) Tc.inp -4206.714144398888 OK ( 0.15 sec) Te.inp -6614.277191170425 OK ( 0.28 sec) Th.inp -24362.665311390043 OK ( 0.39 sec) Ti.inp -849.069869775766 OK ( 0.30 sec) Tl.inp -18964.980392422694 OK ( 0.16 sec) Tm.inp -12943.673231341252 OK ( 0.44 sec) U.inp -25598.130377186069 OK ( 0.68 sec) V.inp -941.660675122609 OK ( 0.07 sec) W.inp -15283.018032218430 OK ( 0.27 sec) Xe.inp -5307.534782330839 OK ( 0.17 sec) Yb.inp -13395.794054369164 OK ( 0.16 sec) Y.inp -3333.557345854176 OK ( 0.11 sec) Zn.inp -1699.535304184783 OK ( 0.07 sec) Zr.inp -3536.662607697579 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/ATOM/regtest-1 (73 of 235) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest-2-2 (89 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012412 OK ( 19.38 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 16.49 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739781 OK ( 2.52 sec) Ar_spatial_dep_dielec.inp -33.08869360710993 OK ( 10.88 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 35.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ps-implicit-1-3 (71 of 235) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gapw-1 (90 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653805 OK ( 12.99 sec) almo-md-full-x-then-scf.inp -136.986095053499298 OK ( 17.35 sec) almo-md-no-aspc.inp -136.473484271103132 OK ( 6.24 sec) xalmo-scf-md.inp -136.705599282831770 OK ( 11.64 sec) almo-md.inp -136.622582483465834 OK ( 7.78 sec) almo-md-wannier.inp -136.473478972490199 OK ( 6.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-almo-md (75 of 235) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ps-implicit-1-1 (91 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911983 OK ( 1.24 sec) H2_pao_exp.inp -1.160920889690757 OK ( 12.23 sec) H2_pao_fock.inp -1.160920879091443 OK ( 8.85 sec) H2_pao_rotinv.inp -1.160920882471605 OK ( 3.31 sec) H2_pao_gth.inp -1.160920853941637 OK ( 5.82 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.79 sec) H2_pao_exp_checkgrad.inp - OK ( 1.66 sec) H2_pao_fock_checkgrad.inp - OK ( 3.28 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.10 sec) H2_pao_gth_checkgrad.inp - OK ( 5.91 sec) H2_pao_fock_checkforces.inp - OK ( 4.41 sec) H2_pao_rotinv_checkforces.inp - OK ( 5.35 sec) H2O_hybrid_ML.inp -17.187378917517318 OK ( 1.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-pao-1 (76 of 235) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-pao-4 (92 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nonortho graphite.inp -0.192814784570E+02 OK ( 1.38 sec) graphite2.inp -0.192700098797E+02 OK ( 1.94 sec) graphite3.inp -0.192814784451E+02 OK ( 1.39 sec) graphite-stm.inp - OK ( 10.87 sec) graphite-lumo.inp -15.517030 OK ( 3.06 sec) graph_b111.inp 2.15955388E+01 OK ( 15.15 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 25.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nonortho (79 of 235) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-kind (93 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557669712700 OK ( 12.97 sec) RI_MP2_H2O_MME.inp -17.054236987683787 OK ( 4.37 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834592 OK ( 8.53 sec) RI_MP2_CH3.inp -7.284101370683136 OK ( 5.37 sec) opt_basis_O_ext_init.inp -0.09704622677830 OK ( 8.80 sec) opt_basis_O_auto_gen.inp -0.09700204903268 OK ( 11.38 sec) opt_basis_O_num_func.inp -0.09706593854289 OK ( 10.12 sec) RI_MP2_CH3_auto.inp -7.284024028956113 OK ( 6.22 sec) RI_MP2_H2O_svd.inp -17.049450983959126 OK ( 5.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ri-mp2 (77 of 235) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-polar (94 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420388 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420373 OK ( 0.20 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549280 OK ( 0.35 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310754 OK ( 0.33 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672458 OK ( 0.42 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742037 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699365 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934863 OK ( 0.55 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535907 OK ( 0.37 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410247 OK ( 0.36 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843927 OK ( 0.43 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997892 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055621 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735452 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106204 OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.55 sec) UO2-switch2binary_restart-1.inp -77.426302152734991 OK ( 0.55 sec) UO2-switch2binary_restart-2.inp -77.379440574248108 OK ( 0.39 sec) UO2-switch2binary_restart-3.inp -77.372160495540030 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763579 OK ( 0.69 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559258 OK ( 0.54 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520625 OK ( 1.35 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293589 OK ( 1.46 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 1.40 sec) UO2-2x2x2-genpot_units.inp -77.461096432231344 OK ( 0.64 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232681 OK ( 0.31 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309713 OK ( 1.02 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722330 OK ( 0.48 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219568 OK ( 1.06 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455260 OK ( 0.33 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101362 OK ( 1.26 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618056 OK ( 0.49 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460178 OK ( 1.30 sec) UO2-2x2x2-cascade-1.inp -77.223324647988449 OK ( 3.24 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455289 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115150 OK ( 0.66 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089738 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266563 OK ( 0.52 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972966 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232681 OK ( 0.50 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377226 OK ( 0.51 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915209 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499203 OK ( 0.34 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070722 OK ( 0.39 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068122 OK ( 0.25 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070822 OK ( 0.23 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845099 OK ( 0.79 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827854308 OK ( 0.26 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855075 OK ( 0.25 sec) UO2-4x4x4-fixd.inp -619.588154772231064 OK ( 0.79 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.26 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.33 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.79 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-7-2 (82 of 235) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-5 (95 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414224 OK ( 0.84 sec) H2O-gapw-all.inp -75.88129901176893 OK ( 0.87 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.38 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.37 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.36 sec) H2O-gapwxc-gth.inp -17.16421780562203 OK ( 1.49 sec) H2S-gapw.inp -11.26886317833893 OK ( 0.67 sec) HF_gapw_all_LB.inp -98.78814781393906 OK ( 0.96 sec) OF_gapw_all_lsd_LB.inp -174.10093735008667 OK ( 2.21 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.44 sec) He2-all.inp -5.00398521082518 OK ( 0.83 sec) He2-all-md.inp -5.02915069972335 OK ( 3.84 sec) H2O-gapw-gth-pvh.inp -17.16034506414224 OK ( 0.91 sec) H2O-gapw-all_noortho.inp -75.88145710711672 OK ( 1.47 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.68 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.61 sec) Be_GAPW.inp -14.78558413889294 OK ( 0.68 sec) Na_atom.inp -154.80563563673851 OK ( 3.65 sec) h2o_dist.inp -17.10541211310303 OK ( 2.12 sec) H2S-gapw-gop.inp -11.25667348915702 OK ( 1.62 sec) H2S-gapw-ot.inp -11.03318649902717 OK ( 0.78 sec) H2S-gapw-gop-ot.inp -11.25777225793832 OK ( 1.73 sec) xrd.inp - OK ( 1.43 sec) HF_gapw_TPSS.inp -100.48458714802749 OK ( 17.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gapw (86 of 235) done in 56.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gapw-4 CO.inp -111.98853660284722 OK ( 0.85 sec) CO_xastpxfh.inp -92.34078808086281 OK ( 2.08 sec) CO_xastpxfh_locall.inp -92.76703520816108 OK ( 2.63 sec) CO_xastpxfh_150Ry.inp -92.84739365620382 OK ( 3.68 sec) CO_xastpxfh_pdos.inp -92.34078808086292 OK ( 2.73 sec) H2O_gpw.inp -17.10774257571056 OK ( 3.16 sec) Ne-BP.inp -128.04346037104074 OK ( 3.17 sec) H2O_gpw_full_gapw.inp -17.10774257571072 OK ( 3.48 sec) H2O_Onopaw.inp -17.10774257571088 OK ( 3.43 sec) H2O_allnopaw.inp -16.14000416614546 OK ( 13.94 sec) H2O_Hnopaw_pp.inp -14.67461511721808 OK ( 0.49 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.77 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.66 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.68 sec) H2O_Onopaw_gop.inp -17.10699808931055 OK ( 2.64 sec) Fe.inp -1169.32261586004438 OK ( 0.74 sec) H2O_constant_extpot_GAPW.inp -17.15693243216040 OK ( 4.32 sec) H2O_uniform_efield_GAPW.inp -17.15696477358602 OK ( 6.99 sec) O2_xas_beta_spin.inp -20.79715367779691 OK ( 5.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gapw-4 (80 of 235) done in 72.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246446 OK ( 2.33 sec) ZrF2-PM6.inp -986.05934590954735 OK ( 0.84 sec) Hg_cat.inp -17.60873200000000 OK ( 0.09 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.03 sec) Fe2.inp -841.18110698087821 OK ( 0.25 sec) FeC.inp -545.05816363206441 OK ( 0.16 sec) FeH_1cat.inp -427.83088810217509 OK ( 0.18 sec) FeH_7cat.inp -144.32569270051397 OK ( 0.14 sec) FeH_8cat.inp -46.77363824958217 OK ( 0.21 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.04 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348173 OK ( 2.49 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488246446 OK ( 2.71 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.34 sec) c2h5cl.inp -567.95662868872762 OK ( 8.97 sec) sio2.inp -655.26147156431978 OK ( 3.28 sec) stp1.inp -1789.84713338782490 OK ( 0.17 sec) stp2.inp -1866.80999960501799 OK ( 0.32 sec) stp3.inp -1830.57737362865487 OK ( 0.34 sec) stp4.inp -1855.59205973407597 OK ( 0.20 sec) stp6.inp -1789.84713338782649 OK ( 0.21 sec) scan_zn_1w_cp2k.inp -282.31129947389445 OK ( 1.82 sec) zn_1w_debug.inp -329.29454943634278 OK ( 9.44 sec) H2O-32.inp -10178.11028409510982 OK ( 4.97 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.26 sec) 2h2o_disp1.inp -649.05174548613707 OK ( 0.23 sec) 2h2o_disp2.inp -649.05174548613707 OK ( 0.20 sec) 2h2o_disp3.inp -649.14047694571354 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest-2-2 (89 of 235) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-almo-1 (98 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nmr-1 (96 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.82 sec) CH4-PBE0_TC.inp -7.94392207396093 OK ( 5.47 sec) CH3-PBE0_TC.inp -7.34351803812912 OK ( 7.03 sec) CH3-PBE0_TC_LRC.inp -7.35848767040132 OK ( 11.81 sec) CH4-PBE0_TC_LRC.inp -7.96099821194786 OK ( 8.47 sec) farming-1.inp - OK ( 11.70 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853582 OK ( 1.77 sec) Ne-periodic-shortrange.inp -772.98184640120996 OK ( 10.59 sec) wB97X-V.inp -1.11098988553660 OK ( 4.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hybrid-4 (85 of 235) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-1-4 (99 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992146 OK ( 3.75 sec) almo-no-deloc.inp -137.557304848837816 OK ( 4.14 sec) s-almo-no-deloc.inp -376.101195076451972 OK ( 6.38 sec) FH-chain.inp -98.108319996672094 OK ( 4.37 sec) ion-pair.inp -115.006279649268890 OK ( 37.84 sec) LiF.inp -127.539319485649997 OK ( 10.86 sec) zero-electron-frag.inp -98.728605260047175 OK ( 6.68 sec) matrix-iterate.inp -127.379124535900786 OK ( 12.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-almo-2 (78 of 235) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest-3-4 (100 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ot-1 H2O.inp -17.13993164015303 OK ( 1.02 sec) H2O-print.inp -17.13993164015304 OK ( 4.11 sec) H2O-OT-1.inp -17.13993288492847 OK ( 1.56 sec) H2O-OT-2.inp -17.13993271168262 OK ( 1.30 sec) H2O-OT-3.inp -17.14010565282612 OK ( 4.72 sec) H2O-OT-4.inp -17.13983663781184 OK ( 0.97 sec) H2O-OT-5.inp -17.14028119979585 OK ( 0.42 sec) H2O-OT-6.inp -17.14023441029537 OK ( 2.52 sec) H2-1.inp -0.81434928939886 OK ( 2.16 sec) H2-2.inp -0.80551808334119 OK ( 1.39 sec) H2-3.inp -0.81893458480537 OK ( 1.81 sec) Ar-14.inp -20.95260103651541 OK ( 0.28 sec) Ar-15.inp -20.94915328744440 OK ( 0.40 sec) Ar-16.inp -20.95260103651541 OK ( 0.32 sec) Ar-17.inp -20.94915310647808 OK ( 0.49 sec) Ar-18.inp -20.95260103651541 OK ( 0.28 sec) Ar-19.inp -20.94915329488925 OK ( 0.33 sec) Ar-20.inp -20.95260103651541 OK ( 0.27 sec) Ar-21.inp -20.94915329581157 OK ( 0.38 sec) H2O-7.inp -16.61131961071498 OK ( 0.58 sec) H2O-8.inp -16.81098264028681 OK ( 1.42 sec) H2O-9.inp -16.81101028499618 OK ( 0.83 sec) H2O-10.inp -16.81101154767016 OK ( 1.01 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 2.31 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 1.57 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 2.15 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 2.05 sec) H2O-OT-ASPC-5.inp -17.13993068757216 OK ( 1.31 sec) H2O-OT-ASPC-6.inp -17.13941008471565 OK ( 1.18 sec) H2O-bs_input.inp -17.13993294311399 OK ( 1.34 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 2.83 sec) H2O-broyden-2.inp -17.16049547957358 OK ( 2.47 sec) H2O-inverse_up.inp -17.14017488226971 OK ( 1.98 sec) H2O-magnetic.inp 0.00000000 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ot-1 (88 of 235) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mp2-3 (101 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501115 OK ( 2.84 sec) H2O-trunc-auto.inp -75.99943504501110 OK ( 2.81 sec) H2O-coul-0.inp -76.02314790926954 OK ( 2.06 sec) H2O-trunc-auto-md.inp -0.752385976692E+02 OK ( 5.01 sec) CH3-trunc-auto.inp -39.13005531258012 OK ( 3.55 sec) CH3-trunc-1.inp -39.36116309691694 OK ( 5.06 sec) CH3-trunc-auto-md.inp -0.387264302096E+02 OK ( 8.99 sec) CH3-coul-0.inp -39.39910229689059 OK ( 3.92 sec) h2o-respa.inp -76.02310918725983 OK ( 17.88 sec) h2o-respa_restart.inp -76.02267217092316 OK ( 12.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hfx-periodic (84 of 235) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sccs-2 (102 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681176E+03 OK ( 5.30 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 5.63 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 6.01 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.58 sec) O2-UKS-NMR-5.inp 0.681851E+03 OK ( 6.73 sec) O2-UKS-NMR-6.inp 0.681851E+03 OK ( 6.21 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 5.78 sec) O2-UKS-NMR-8.inp 0.681851E+03 OK ( 5.82 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 5.55 sec) O2-UKS-NMR-10.inp 0.681231E+03 OK ( 5.78 sec) O2-UKS-NMR-11.inp 0.681804E+03 OK ( 5.46 sec) O2-UKS-NMR-12.inp 0.681010E+03 OK ( 5.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nmr-uks-1 (83 of 235) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dm-ls-scf-3 (103 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ot-2 (97 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.68 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.56 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.44 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.31 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 2.52 sec) no-gapw-1.inp 0.243661E+04 OK ( 4.91 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.04 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.57 sec) no-gapw-4.inp 0.329470E+03 OK ( 4.09 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.71 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.47 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.49 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 4.30 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 4.51 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.08 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.98 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.43 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.13 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.16 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.58 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.17 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nmr-6 (87 of 235) done in 64.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.44 sec) mol.inp -0.713831957463E+02 OK ( 21.48 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.20 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.20 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.05 sec) water_3_fdbg.inp -348.94150458005089 OK ( 1.03 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 1.15 sec) water_3_full.inp -12.8190719912 OK ( 0.73 sec) water_3_full_num.inp -12.8190719693 OK ( 0.89 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.10 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.35 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.62 sec) zwitt.inp -0.336338875788E+02 OK ( 3.24 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 7.95 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 8.15 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 8.19 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 10.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/SE/regtest (81 of 235) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/MC/regtest (105 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hole-funct (104 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549435 OK ( 11.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sccs-2 (102 of 235) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest-3-2 (106 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005036 OK ( 6.57 sec) H2_dist_0.9_pao.inp -1.153696829898629 OK ( 6.49 sec) H2_dist_1.2_pao.inp -1.105593015894112 OK ( 5.60 sec) H2_dist_0.9_GP.inp -1.153605590904065 OK ( 0.75 sec) H2_dist_0.9_NN.inp -1.153602373734772 OK ( 2.74 sec) H2_dist_0.9_LAZY.inp -1.153510619357467 OK ( 0.80 sec) H2_GP_pot_checkforces.inp - OK ( 4.11 sec) H2_GP_overlap_checkforces.inp - OK ( 3.87 sec) H2_GP_r12_checkforces.inp - OK ( 4.56 sec) H2_LAZY_checkforces.inp - OK ( 4.80 sec) H2_NN_r12_checkforces.inp - OK ( 7.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-pao-4 (92 of 235) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-bs (107 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-kind ch2o_1.inp -22.56644338703049 OK ( 0.64 sec) ch2o_2.inp -22.56644338703049 OK ( 0.79 sec) ch2o_3.inp -59.93603129436701 OK ( 0.85 sec) ch2o_4.inp -59.93603129436734 OK ( 0.95 sec) ch2o_5.inp -22.56644338703049 OK ( 0.58 sec) ch2o_6.inp -59.93603129436723 OK ( 0.75 sec) ch2o_7.inp -22.56644338703049 OK ( 0.60 sec) ch2o_8.inp -22.56644338703049 OK ( 0.65 sec) ch2o_9.inp -22.56644338703049 OK ( 0.76 sec) H2_upf.inp -1.13501863684888 OK ( 7.60 sec) H2O_upf.inp -17.11482669683232 OK ( 12.92 sec) CH2O_upf.inp -22.74202838458236 OK ( 15.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-kind (93 of 235) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dft-filtermat (108 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878434 OK ( 7.46 sec) CH3_GPW.inp -7.299545357465922 OK ( 14.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mp2-3 (101 of 235) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.42 sec) h2o_LRraman_loc.inp 0.00915 OK ( 10.44 sec) h2o_LRraman_noort.inp 0.02330 OK ( 3.41 sec) H2O_md_polar.inp 0.63549 OK ( 23.35 sec) xTB_LRraman.inp 0.00624 OK ( 0.26 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.24 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 2.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-polar (94 of 235) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-7 (110 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gapw-1 CO.inp -110.24233125204944 OK ( 0.36 sec) CO_xastphh.inp -100.25171072119566 OK ( 0.96 sec) CO_xastphh_r.inp -90.51322995242418 OK ( 1.46 sec) CO_xastpfh.inp -79.09997117400295 OK ( 1.75 sec) CH3SH_xastpfh_overlap.inp -430.51912534155235 OK ( 17.12 sec) CH3SH_xastpfh_list.inp -430.51907934798339 OK ( 5.21 sec) c8_pmix_gapw_all.inp -302.63376739633435 OK ( 7.40 sec) c8_pmix_gapw_all_xashh.inp -297.77088288753475 OK ( 5.74 sec) c8_broy_gapw_all.inp -303.76231051465868 OK ( 1.46 sec) c8_broy_gapw_all_xashh.inp -296.95066303781630 OK ( 14.76 sec) CO_xastpfh_gsot.inp -79.09997113686606 OK ( 2.95 sec) CO_xastpflex.inp -104.77564814885872 OK ( 8.42 sec) CO_xastpflex_c0.3l0.7.inp -96.35061286975095 OK ( 1.15 sec) CO_xastpflex_c0.3.inp -96.24333752602732 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gapw-1 (90 of 235) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-pol (111 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nmr-4 (109 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466724828028 OK ( 7.08 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 8.12 sec) Ar_mixed_cuboidal.inp -21.07447022552328 OK ( 18.21 sec) Ar_mixed_cylindrical.inp -21.07447169544876 OK ( 18.83 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 2.02 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467316 OK ( 1.78 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 4.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ps-implicit-1-1 (91 of 235) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-6 (112 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336531 OK ( 3.27 sec) almo-guess.inp -137.653042893416227 OK ( 7.01 sec) almo-scf.inp -137.652214083887628 OK ( 7.82 sec) almo-d.inp -85.963944793639428 OK ( 14.11 sec) almo-fullx.inp -137.653899517584364 OK ( 3.31 sec) almo-fullx-then-scf.inp -137.653043387705964 OK ( 5.40 sec) almo-then-wannier.inp -137.653091046048360 OK ( 3.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-almo-1 (98 of 235) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ps-implicit-1-2 (113 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.74 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.08 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.90 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.61 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.54 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.91 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.24 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.90 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.99 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.76 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.64 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.91 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.67 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 3.03 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 11.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nmr-1 (96 of 235) done in 56.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668871713 OK ( 6.47 sec) Al2O3.inp -202.455703790513780 OK ( 5.12 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.64 sec) Co_complex.inp -134.129933980691931 OK ( 2.16 sec) N3_rp_md.inp -270.165560049590681 OK ( 11.52 sec) N3_dp_md.inp -270.165693708853041 OK ( 11.54 sec) N3_rp_dp_md.inp -270.165612978410820 OK ( 12.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest-3-4 (100 of 235) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dft-vdw-corr-2 (115 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931219 OK ( 4.43 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832471 OK ( 5.59 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 1.01 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 1.24 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.50 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729785 OK ( 2.28 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 0.87 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835187 OK ( 6.20 sec) CH_GV09_1.0.inp -4.43307760723442 OK ( 10.12 sec) H2O_GV09_1.0.inp -13.36025091212361 OK ( 12.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hole-funct (104 of 235) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sparsity (116 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.39 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.41 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.32 sec) H2_curvy-1.inp -27.808687287777051 OK ( 1.98 sec) H2_curvy-2.inp -27.808687287777051 OK ( 6.20 sec) H2_curvy-3.inp -27.808687287777051 OK ( 2.31 sec) H2O-chebyshev-01.inp -32.574187281046832 OK ( 1.28 sec) H2O-ewindow-01.inp -17.178459065016845 OK ( 7.80 sec) H2O-dft-ecube.inp -51.496123150108943 OK ( 5.09 sec) H2O-dipole.inp 0.48621123 OK ( 4.08 sec) H2O-restart-write.inp -51.496123150108943 OK ( 3.45 sec) H2O-restart-read.inp -51.496123419141618 OK ( 1.66 sec) H2O-restart-read-curvy.inp -51.496124074418283 OK ( 2.25 sec) H2O-curvy-prop.inp -17.163926787927856 OK ( 4.26 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.34 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.65 sec) ch4_DIIS-TRS4.inp -7.995026750654134 OK ( 0.60 sec) cho_DIIS-TRS4.inp -22.137028020221518 OK ( 1.04 sec) C_TRS4.inp -5.308573443047411 OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dm-ls-scf-3 (103 of 235) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-admm-2 (117 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.81 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.10 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.81 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.46 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.15 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345748 OK ( 2.67 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.69 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.87 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621586 OK ( 3.08 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.58 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.42 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.05 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.09 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.05 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.25 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.20 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.84 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.28 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.43 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.04 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.94 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.93 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.50 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.45 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.05 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.42 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.74 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-1-4 (99 of 235) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-double-hybrid-2 (118 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest-2-1 (114 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833281275 OK ( 7.56 sec) cu2cl6_m3_std.inp -169.43148292082952 OK ( 7.68 sec) cu2cl6_m1_clp6cud9.inp -183.98920658852956 OK ( 7.24 sec) cu2cl6_m3_clp6cud9.inp -183.76051966170132 OK ( 7.75 sec) o2.inp -31.67129696552526 OK ( 9.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-bs (107 of 235) done in 43.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 18.77 sec) JAC_us.inp -0.123302841454E+03 OK ( 18.86 sec) JAC_gen.inp -0.125331681881E+03 OK ( 20.52 sec) arginine.inp 0.109450724370E+00 OK ( 0.31 sec) arginine0.inp 0.115267385339E+00 OK ( 0.26 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.27 sec) water_reord.inp 0.183700943310E-02 OK ( 1.20 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.38 sec) liquid.inp -0.857747949868E+02 OK ( 1.83 sec) wat125.inp -0.201482786158E+01 OK ( 0.56 sec) wat125_Tanneal.inp 125.767 OK ( 0.63 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.53 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.81 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.10 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.09 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.32 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.19 sec) acn-2.inp - OK ( 0.96 sec) H2OFe-5_75-2.inp - OK ( 0.61 sec) I3.inp 0.130398739829E+02 OK ( 0.21 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-5 (95 of 235) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dm-ls-scf-1 (120 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641253787 OK ( 7.42 sec) Si_bulk8-2.inp -31.297821641269561 OK ( 7.79 sec) Si_bulk8-3.inp -31.297821641286216 OK ( 7.89 sec) Si_bulk8-4.inp -31.297821641262274 OK ( 7.93 sec) Si_bulk8-5.inp -31.297821640393391 OK ( 7.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dft-filtermat (108 of 235) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-admm-dm (121 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396122 OK ( 3.36 sec) si8_broy_kry.inp -31.06534449663317 OK ( 5.21 sec) si8_broy_kry_r.inp -31.06537126804275 OK ( 10.30 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 4.22 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 4.17 sec) si8_broy_lsd.inp -31.14863007675819 OK ( 5.42 sec) md-01.inp -0.116386167908E+01 OK ( 5.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-7 (110 of 235) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-md-extrap (122 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508796 OK ( 5.38 sec) H2O_DSD-BLYP.inp -76.311305833143138 OK ( 5.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-double-hybrid-2 (118 of 235) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-double-hybrid-3 (123 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest (119 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 0.36 sec) N3-2.inp -29.65932125330426 OK ( 1.78 sec) N3-3.inp -29.49104040659128 OK ( 2.26 sec) N3-4.inp -29.21393266861154 OK ( 2.18 sec) N3-5.inp -29.50636857431483 OK ( 4.41 sec) N3-6.inp -29.47155900762182 OK ( 2.16 sec) N3-7.inp -29.34245996484503 OK ( 3.12 sec) N3-8.inp -27.49588880557427 OK ( 1.97 sec) N3-9.inp -29.51855038079751 OK ( 1.50 sec) N3-10.inp -29.76885496572766 OK ( 1.15 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 0.61 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 0.80 sec) H-1.inp -0.48747822927140 OK ( 0.43 sec) H-2.inp -0.48747588716604 OK ( 0.33 sec) H2O-1.inp -15.42239209734336 OK ( 0.33 sec) H2O.inp -17.16150637178082 OK ( 1.42 sec) H2O-dist-1.inp -34.28553811387585 OK ( 0.69 sec) H2O-dist-2.inp -34.28553811387585 OK ( 0.58 sec) H2O-dist-3.inp -34.28553811387584 OK ( 0.54 sec) H2O-dist-4.inp -34.28553811387584 OK ( 0.79 sec) H2O-dist-8.inp -33.47012389900128 OK ( 0.29 sec) H2_trip.inp -0.71619563505473 OK ( 0.73 sec) C-sic-1.inp -5.25260234791281 OK ( 1.51 sec) C-sic-2.inp -5.28420620593517 OK ( 1.07 sec) C_ot.inp -5.33746454516253 OK ( 0.47 sec) C_fermi.inp -5.34109284627944 OK ( 0.45 sec) Al_fermi.inp -8.17296838750618 OK ( 2.29 sec) H2O-plan-2.inp - OK ( 2.65 sec) H2O-plan-3.inp - OK ( 16.93 sec) H2O-broy.inp -15.92280592861539 OK ( 0.50 sec) H2O-dist-17.inp -33.47012389900127 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ot-2 (97 of 235) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ps-implicit-2-3 (124 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743452 OK ( 2.21 sec) H2O-3.inp -23.374149178307938 OK ( 7.52 sec) N3-rp_colvar.inp -270.215634431171907 OK ( 11.15 sec) Periclase.inp -44.998481897024703 OK ( 2.65 sec) Periclase_2.inp -42.823082232496290 OK ( 5.98 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 2.28 sec) LM-KSDO.inp -5270.28169316243839 OK ( 5.81 sec) LM-KSDO-D.inp -5270.37710158079972 OK ( 6.88 sec) SiO2.inp -2190.75485621982853 OK ( 10.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest-3-2 (106 of 235) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-2-2 (125 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.73 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.01 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.34 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 6.62 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.84 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.46 sec) no_list-1.inp 0.105739E+04 OK ( 5.75 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 5.06 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.97 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.35 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.93 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.56 sec) o2-gapw-uks-restart-1.inp 0.754508E+03 OK ( 6.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nmr-4 (109 of 235) done in 54.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.18 sec) MC_QS_restart.inp -51.34909000 OK ( 3.02 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.15 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.10 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.64 sec) canonical.inp 0.55333815 OK ( 0.25 sec) canonical_bias.inp 0.38566238 OK ( 0.57 sec) virial.inp -.723498E+03 OK ( 0.54 sec) hmc.inp -2.49775342 OK ( 18.34 sec) MC_QS_cluster.inp -123.50714373337351 OK ( 38.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/MC/regtest (105 of 235) done in 75.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.14 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 15.80 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 ( 0.10 sec) nacl_cg.inp -160.303854183949881 OK ( 2.04 sec) nacl_sc.inp -160.303854183861347 OK ( 3.87 sec) quartz_cg.inp 0.110910625643E+02 OK ( 12.01 sec) quartz_sc.inp 0.110910625668E+02 OK ( 15.08 sec) flibe.inp -0.117512040363E+01 OK ( 0.15 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-pol (111 of 235) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-epr-1 (126 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-3 (128 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-4 (127 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.48 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 0.88 sec) JAC_distr.inp -0.123353543684E+03 OK ( 21.20 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.42 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.13 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.26 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.49 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.05 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.71 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.20 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.13 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.55 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.61 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.65 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.15 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.09 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.10 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.24 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.15 sec) cubane_15.inp 0.1143720633 OK ( 0.71 sec) cubane_0.inp 0.1143720633 OK ( 0.63 sec) cf_genpot_debug.inp - OK ( 0.26 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.62 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.14 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.59 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.07 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.08 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.58 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.55 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.47 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.41 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-6 (112 of 235) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hybrid-3 (129 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320566 OK ( 5.48 sec) CH3_B2PLYP_allelec.inp -39.834792818663480 OK ( 12.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-double-hybrid-3 (123 of 235) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-excl-R (130 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587665 OK ( 1.05 sec) Ar-ref-2.inp -42.09263109461518 OK ( 1.32 sec) Ar-ref-3.inp -42.11488990470025 OK ( 9.25 sec) Ar-ref-4.inp -42.28547136845751 OK ( 13.29 sec) Ar-ref-5.inp -42.11488990470016 OK ( 4.10 sec) Ar-ref-6.inp -42.28547136845752 OK ( 5.07 sec) Ar-ref-7.inp -42.28547136845755 OK ( 4.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sparsity (116 of 235) done in 42.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 8.29 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 9.02 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 10.96 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230254 OK ( 1.92 sec) Ar_neumann.inp -21.07453252008566 OK ( 23.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ps-implicit-1-2 (113 of 235) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-excl-G (132 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273358 OK ( 0.10 sec) c2h4.inp -311.78373390456750 OK ( 0.07 sec) ch2o.inp -475.58698781898664 OK ( 0.10 sec) ch4.inp -180.05471494670991 OK ( 0.09 sec) ch4-restart.inp -180.05471494670991 OK ( 0.04 sec) h2o.inp -348.56201315272017 OK ( 0.18 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.28 sec) h2op.inp -325.35457974557704 OK ( 0.08 sec) hcn.inp -346.49686119222838 OK ( 0.07 sec) hf.inp -499.98506659307856 OK ( 0.22 sec) nh4.inp -256.98965446201584 OK ( 0.12 sec) st.inp -2068.33296097918947 OK ( 0.67 sec) ch4-ot.inp -180.05385433112980 OK ( 0.31 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 4.87 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.47 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.29 sec) hf_z.inp -499.28113628477740 OK ( 0.42 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.74 sec) H2O-PDDG.inp -327.87747718063770 OK ( 0.12 sec) b2h6_pm6.inp -191.26932146375535 OK ( 0.35 sec) ch2o_pm6.inp -440.23051289700749 OK ( 0.47 sec) hcn_pm6.inp -314.52868313880833 OK ( 0.22 sec) md.inp -233.396761017509334 OK ( 3.28 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.44 sec) hcl.inp -279.22122951626676 OK ( 2.85 sec) hcl_ot.inp -279.22471953340619 OK ( 9.84 sec) hcl_z.inp -279.21403016786405 OK ( 2.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest-2-1 (114 of 235) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/ATOM/regtest-2 (133 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-3 (131 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289273 OK ( 6.72 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372851 OK ( 7.70 sec) CH3-BP-CAUCHY.inp -7.36936246289275 OK ( 6.80 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 7.82 sec) CH4-BP-MO_DIAG.inp -8.07859057522374 OK ( 4.31 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522375 OK ( 4.69 sec) CH4-BP-NONE.inp -8.07630758920067 OK ( 4.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-admm-2 (117 of 235) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-lrigpw (134 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288450 OK ( 1.25 sec) extrap-2.inp -34.29743973262728 OK ( 1.53 sec) extrap-3.inp -34.29743973259223 OK ( 1.48 sec) extrap-4.inp -23.96820372058744 OK ( 1.72 sec) extrap-5.inp -34.29743973259221 OK ( 1.90 sec) extrap-6.inp -34.29743996643140 OK ( 1.43 sec) extrap-7.inp -24.76644638274716 OK ( 1.96 sec) extrap-8.inp -34.29743818524957 OK ( 1.12 sec) extrap-9.inp -34.29743969070996 OK ( 1.69 sec) extrap-10.inp -34.29743973259222 OK ( 1.44 sec) extrap-1-far.inp -34.03789137521024 OK ( 1.25 sec) extrap-2-far.inp -34.03789135561566 OK ( 1.41 sec) extrap-3-far.inp -34.03789135566730 OK ( 1.48 sec) extrap-4-far.inp -34.03789135566571 OK ( 1.37 sec) extrap-5-far.inp -34.03789135566731 OK ( 1.26 sec) extrap-6-far.inp -34.03789123925031 OK ( 1.37 sec) extrap-7-far.inp -34.03789133026789 OK ( 1.46 sec) extrap-8-far.inp -34.03789135566648 OK ( 1.18 sec) extrap-9-far.inp -34.03789156693590 OK ( 1.61 sec) extrap-10-far.inp -34.03789135566731 OK ( 1.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-md-extrap (122 of 235) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-lrigpw-2 (135 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041149 OK ( 1.38 sec) H2-big-2.inp -27.808422055528290 OK ( 1.29 sec) H2-big-3.inp -27.808586398678845 OK ( 1.26 sec) H2-big-4.inp -27.808505168773845 OK ( 1.62 sec) H2-big-5.inp -18.233645147453615 OK ( 0.60 sec) H2-big-6.inp -18.233645147453615 OK ( 0.49 sec) H2-big-7.inp -27.808422055041152 OK ( 2.91 sec) H2-big-8.inp -27.808422055041149 OK ( 2.98 sec) H2-big-9.inp -27.808395635731483 OK ( 1.39 sec) H2-big-10.inp -27.861568379636036 OK ( 5.54 sec) H2-big-11.inp -27.861590632660938 OK ( 10.54 sec) H2-big-12.inp -27.808422055041145 OK ( 1.23 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.32 sec) H2-big-nimages.inp -27.808422055041159 OK ( 1.44 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.32 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.11 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dm-ls-scf-1 (120 of 235) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-admm-3 (136 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524878 OK ( 7.83 sec) CH3-BP-NONE_DM.inp -7.36784986949229 OK ( 7.74 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 7.91 sec) CH4-BP-NONE_DM.inp -8.07630758920086 OK ( 4.65 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364429 OK ( 5.22 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824591 OK ( 3.96 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 5.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-admm-dm (121 of 235) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gw-cubic (137 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134796 OK ( 24.84 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041271 OK ( 13.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ps-implicit-2-3 (124 of 235) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-double-hybrid-1 (138 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 4.34 sec) H2O-meta.inp -17.16168353864566 OK ( 4.30 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 1.66 sec) H2O-meta_res1.inp -17.16200759021188 OK ( 0.99 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 2.43 sec) H2O-meta_res3.inp -17.16211383661779 OK ( 2.79 sec) H2O-tpss.inp -34.47564039699694 OK ( 1.95 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 1.79 sec) farming.inp - OK ( 4.40 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 4.00 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.35 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-2-2 (125 of 235) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mp2-4 (139 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest H2O-MNDO.inp -351.41062851273358 OK ( 0.05 sec) c2h4.inp -311.78373390456750 OK ( 0.07 sec) ch2o.inp -475.58698781898784 OK ( 0.14 sec) ch4.inp -180.05471494670991 OK ( 0.14 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272000 OK ( 0.17 sec) h2o_lsd.inp -348.56201315083564 OK ( 0.65 sec) h2op.inp -325.35457974557704 OK ( 0.12 sec) hcn.inp -346.49686119222838 OK ( 0.10 sec) hf.inp -499.98506659307861 OK ( 0.22 sec) nh4.inp -256.98965446201612 OK ( 0.10 sec) st.inp -2068.33296092822411 OK ( 1.49 sec) ch4-ot.inp -180.05385433112971 OK ( 0.38 sec) h2o_lsd-ot.inp -348.56201309940354 OK ( 5.18 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509670 OK ( 0.46 sec) NO2-ROKS.inp -746.41195754911780 OK ( 0.40 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.08 sec) h2op_2.inp -329.25843416312529 OK ( 0.85 sec) h2po4.inp -2630.34613336731400 OK ( 3.33 sec) geom.inp -5484.98115383716413 OK ( 5.10 sec) b2h6_pm6.inp -191.26932146375574 OK ( 0.26 sec) ch2o_pm6.inp -440.23051289700857 OK ( 0.21 sec) hcn_pm6.inp -314.52868313880725 OK ( 0.17 sec) H2O-MNDOD.inp -351.41062850631897 OK ( 0.30 sec) hcl.inp -277.98253318495529 OK ( 0.07 sec) brcl.inp -421.70439235613446 OK ( 0.10 sec) sih_x.inp -96.26092844300443 OK ( 0.08 sec) sih_y.inp -96.26092844300446 OK ( 0.07 sec) tio.inp -349.24954119989445 OK ( 0.11 sec) tio_noheader.inp -349.24954119989445 OK ( 0.10 sec) H2O-MNDO-si.inp -351.41062850810101 OK ( 0.05 sec) H2O-MNDO-si-nc.inp -351.41062851273358 OK ( 0.05 sec) h2o_gks.inp -312.50238362395925 OK ( 0.05 sec) h2o_gks_p.inp -312.50255232278306 OK ( 1.05 sec) h2o_gks_e.inp -312.28506268669122 OK ( 0.73 sec) ice-ewald-mol.inp -2502.02061965270059 OK ( 0.54 sec) ice-ewald-nomol.inp -2502.02061965270059 OK ( 0.57 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.50 sec) dimer_atprop.inp -697.08211512092385 OK ( 1.09 sec) h2o_vib.inp 1922.908930 OK ( 3.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest (119 of 235) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sym-3 (140 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.02 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.73 sec) nh3-meta-ref.inp - OK ( 0.34 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 ( 0.54 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.57 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.73 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.55 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.74 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.06 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.10 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.19 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.22 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.21 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.18 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.07 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.22 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.23 sec) loop.inp -0.110975214201E+01 OK ( 0.39 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.14 sec) cyhex.inp 0.334467445119E-01 OK ( 0.20 sec) cycbut.inp 0.146699955633E+00 OK ( 0.20 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.10 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.09 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.09 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.10 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.95 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.21 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.45 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.21 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.20 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.22 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.65 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.71 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.14 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.13 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.56 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.73 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.67 sec) nh3-meta-walks_2r.inp 0.146633526480E-01 OK ( 0.58 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.14 sec) lewis.inp -25.423499443424969 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-4 (127 of 235) done in 32.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.16 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.16 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.18 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.16 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-excl-R (130 of 235) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-6-4 (141 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/LIBTEST (142 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.16 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.38 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.28 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.70 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.24 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.32 sec) al2o3.inp -0.281494799779E+03 OK ( 1.03 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.80 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.38 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.41 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.41 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.51 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.21 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.25 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.26 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.63 sec) NaCl.inp -0.754271873807E+02 OK ( 0.65 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.43 sec) water_2_TS.inp -0.0007023080 OK ( 2.83 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.49 sec) argon.inp -0.0001787063 OK ( 2.16 sec) 2d_pot.inp -0.3565450054 OK ( 0.04 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.39 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.39 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.31 sec) agpt.inp -0.292077327941E+01 OK ( 0.78 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.13 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-2019-10-14_20-22-54/tests/Fist/regtest-3 (128 of 235) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-5-vib (143 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346213338717 OK ( 8.43 sec) H2O_B2PLYP.inp -76.294872753305583 OK ( 4.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-double-hybrid-1 (138 of 235) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hfx-stress (144 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 8.19 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 9.84 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.47 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 6.58 sec) H2Om.inp -75.90112324269242 OK ( 6.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-epr-1 (126 of 235) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-admm-1 (145 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.96 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.06 sec) dftd3_t6.inp -84.2986351038 OK ( 3.86 sec) dftd3_t7.inp -84.2986244998 OK ( 4.06 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.64 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.70 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.51 sec) dftd3_t11.inp -84.2986400085 OK ( 4.13 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.48 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.83 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.74 sec) argon-vdW-DF1.inp -85.01056741077612 OK ( 1.44 sec) argon-vdW-DF2.inp -85.17259771466483 OK ( 1.52 sec) argon-vdW-DF-cx.inp -84.51209337687467 OK ( 1.29 sec) argon-vdW-DF1-C09.inp -84.47124087399081 OK ( 1.17 sec) argon-vdW-DF-optB88.inp -84.80655410403904 OK ( 2.39 sec) argon-vdW-DF-optPBE.inp -84.80939078848490 OK ( 2.40 sec) argon-vdW-DF2-b86r.inp -84.59933848151857 OK ( 1.27 sec) argon-vdW-DF-cx0p.inp -42.28866253952496 OK ( 20.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dft-vdw-corr-2 (115 of 235) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sym-4 (146 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.19 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 ( 0.16 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.16 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.21 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.18 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.19 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.17 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-excl-G (132 of 235) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sym-2 (147 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.26 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.03 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 ( 0.08 sec) F_2.inp -24.171954774816 OK ( 0.10 sec) F_3.inp -24.171954774816 OK ( 0.07 sec) F_4.inp -23.517790822115 OK ( 0.07 sec) F_5.inp -23.437623684262 OK ( 0.06 sec) U.inp -25598.253318868879 OK ( 5.78 sec) Ru.inp -15.9518066199 OK ( 2.38 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 4.37 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.07 sec) atom_4.inp -0.146531730136 OK ( 0.06 sec) atom_5.inp -0.462506882641 OK ( 0.06 sec) atom_c1.inp -0.460470116001 OK ( 0.02 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.04 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046116 OK ( 0.26 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0627308395 OK ( 0.17 sec) slater_7.inp -2.8616551247 OK ( 0.80 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.23 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751127 OK ( 2.87 sec) C.inp -37.799871796427 OK ( 0.25 sec) C_ADMM.inp -37.758721798836 OK ( 0.20 sec) C_tpss.inp -37.801438870459 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/ATOM/regtest-2 (133 of 235) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223441 OK ( 6.89 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401851 OK ( 3.14 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312668 OK ( 2.90 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702226 OK ( 7.58 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245494997 OK ( 2.52 sec) Li-hybrid-MCY3.inp -7.46323602712932 OK ( 10.74 sec) Ne-hybrid-MCY3.inp -128.86159937487150 OK ( 6.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hybrid-3 (129 of 235) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sym-5 (149 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135154 OK ( 0.67 sec) C4H10-qmmm-gauss-1.inp -27.99615935895865 OK ( 0.53 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.56 sec) C4H10-qmmm-gauss-3.inp -16.28646466218862 OK ( 1.16 sec) C4H10-qmmm-gauss-4.inp -14.20640099629951 OK ( 1.19 sec) C4H10-qmmm-gauss-5.inp -14.20640099629949 OK ( 1.22 sec) C4H10-qmmm-gauss-6.inp -14.20640099629962 OK ( 1.30 sec) C4H10-qmmm-gauss-7.inp -14.93841856898772 OK ( 1.03 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.76 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.82 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.49 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.40 sec) sio2-qmmm-gauss-1.inp -487.25602647620701 OK ( 1.54 sec) sio2-qmmm-gauss-2.inp -487.31898447629749 OK ( 1.59 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 0.97 sec) constr.inp -28.2314151412 OK ( 2.88 sec) C4H10-qmmm-gauss-12.inp -14.20640099629935 OK ( 1.17 sec) constr_hb_mm.inp -30.72831524242598 OK ( 2.18 sec) constr_hb_qm.inp -30.55019251857211 OK ( 2.16 sec) water_3_dist.inp -0.171314409831E+02 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-3 (131 of 235) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ri-laplace-mp2 (150 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.05 sec) c_27_CdSb.inp - OK ( 0.08 sec) c_27_Cementite.inp - OK ( 0.10 sec) c_27_CNCl.inp - OK ( 0.07 sec) c_27_Co2Si.inp - OK ( 0.09 sec) c_27_CrB.inp - OK ( 0.03 sec) c_27_Cu3Sb.inp - OK ( 0.06 sec) c_27_CuSbS2.inp - OK ( 0.07 sec) c_27_CuTe.inp - OK ( 0.05 sec) c_27_Fe2C.inp - OK ( 0.06 sec) c_27_FeB.inp - OK ( 0.06 sec) c_27_FeS2.inp - OK ( 0.05 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 ( 0.06 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.07 sec) c_27_MgB2C2.inp - OK ( 0.17 sec) c_27_MgB4.inp - OK ( 0.10 sec) c_27_MnP.inp - OK ( 0.06 sec) c_27_MoPt2.inp - OK ( 0.05 sec) c_27_PbCl2.inp - OK ( 0.06 sec) c_27_PtSn4.inp - OK ( 0.06 sec) c_27_ReSi2.inp - OK ( 0.05 sec) c_27_Sb2O3.inp - OK ( 0.07 sec) c_27_Sb2S3.inp - OK ( 0.08 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.06 sec) c_27_TiO2.inp - OK ( 0.12 sec) c_27_TiS2.inp - OK ( 0.05 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.04 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.07 sec) c_28_CoU.inp - OK ( 0.06 sec) c_28_CuPt.inp - OK ( 0.05 sec) c_28_Ga4Ni.inp - OK ( 0.09 sec) c_28_NH3.inp - OK ( 0.09 sec) c_28_NiSSb.inp - OK ( 0.07 sec) c_29_Al12W.inp - OK ( 0.06 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.22 sec) c_29_SC16.inp - OK ( 0.07 sec) c_29_skutterudite.inp - OK ( 0.08 sec) c_2_aPu.inp - OK ( 0.08 sec) c_2_Cf.inp - OK ( 0.04 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.18 sec) c_31_AsCu3S4.inp - OK ( 0.06 sec) c_31_C3Pu2.inp - OK ( 0.09 sec) c_31_cl16.inp - OK ( 0.07 sec) c_31_Cu5Zn8.inp - OK ( 0.12 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.17 sec) c_31_MgSnCu4.inp - OK ( 0.09 sec) c_31_SiF4.inp - OK ( 0.09 sec) c_31_sulvanite.inp - OK ( 0.06 sec) c_31_zincblende.inp - OK ( 0.05 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sym-3 (140 of 235) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sym-1 (151 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gapw-3 (148 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463630 OK ( 10.15 sec) H2O_ADMM_MP2.inp -17.098151921456196 OK ( 13.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mp2-4 (139 of 235) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-4-3 (152 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198121 OK ( 4.80 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522375 OK ( 4.31 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 4.86 sec) CH4-BP-CAUCHY.inp -8.07859057522375 OK ( 4.44 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 4.66 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 5.56 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003347185 OK ( 5.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-admm-3 (136 of 235) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-1-2 (153 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664201 OK ( 1.59 sec) c8_broy.inp -43.77621008751487 OK ( 1.66 sec) c8_broy_gop.inp -44.22132785405826 OK ( 3.19 sec) c8_broy_gapw.inp -41.31719460954837 OK ( 3.29 sec) c8_broy_gapw_gop.inp -41.82739236902293 OK ( 6.71 sec) Ne_nlcc_md.inp -70.15254024270206 OK ( 4.68 sec) c8_broy_elpa.inp -43.77621008751484 OK ( 1.65 sec) Ne_GAPW_nlcc_md.inp -70.17028025545555 OK ( 4.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-6-4 (141 of 235) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-1-3 (154 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.12 sec) wat_freq_norot.inp 1736.710173 OK ( 0.13 sec) wat_freq_freeze.inp -37.593284 OK ( 0.09 sec) wat_mode_sel.inp 3370.325146 OK ( 0.07 sec) wat_mode_sel_range.inp 1736.718534 OK ( 0.08 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.47 sec) N3dye_geoopt.inp 0.5616272352 OK ( 14.54 sec) N3dye_vib_bfgs.inp 1503.830410 OK ( 3.37 sec) N3dye_vib_bfgs2.inp 1721.151824 OK ( 1.23 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.40 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.21 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.28 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.23 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-5-vib (143 of 235) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-rtp-2 (155 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.06 sec) c_17_sCrFe.inp - OK ( 0.29 sec) c_17_SeTl.inp - OK ( 0.07 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.05 sec) c_17_TCC.inp - OK ( 0.06 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.07 sec) c_17_zircon.inp - OK ( 0.10 sec) c_1_AsKSe2.inp - OK ( 0.08 sec) c_1_FeS2.inp - OK ( 0.08 sec) c_21_bainite.inp - OK ( 0.05 sec) c_21_bquartz.inp - OK ( 0.05 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.06 sec) c_22_Al5C3N.inp - OK ( 0.10 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.05 sec) c_22_moissanite4.inp - OK ( 0.06 sec) c_22_moissanite6.inp - OK ( 0.06 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.06 sec) c_23_Fe2P.inp - OK ( 0.09 sec) c_23_KAgCN2.inp - OK ( 0.12 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.07 sec) c_24_AlCCr2.inp - OK ( 0.10 sec) c_24_AlN3Ti4.inp - OK ( 0.09 sec) c_24_AsTi.inp - OK ( 0.07 sec) c_24_BNk.inp - OK ( 0.04 sec) c_24_CaCu5.inp - OK ( 0.06 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.11 sec) c_24_CoSn.inp - OK ( 0.08 sec) c_24_Ctb.inp - OK ( 0.04 sec) c_24_Cu2Te.inp - OK ( 0.05 sec) c_24_CuS.inp - OK ( 0.08 sec) c_24_graphite.inp - OK ( 0.04 sec) c_24_hcpA3.inp - OK ( 0.02 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.06 sec) c_24_lavesC14.inp - OK ( 0.06 sec) c_24_lavesC36.inp - OK ( 0.10 sec) c_24_Li3N.inp - OK ( 0.06 sec) c_24_LiBC.inp - OK ( 0.13 sec) c_24_londsalite.inp - OK ( 0.17 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.12 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 ( 0.10 sec) c_25_AgAuSe.inp - OK ( 0.08 sec) c_25_AlPS4.inp - OK ( 0.11 sec) c_25_BaS3.inp - OK ( 0.06 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.13 sec) c_27_aS.inp - OK ( 0.10 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.20 sec) c_27_CaCl2.inp - OK ( 0.05 sec) c_27_CaTiO3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sym-2 (147 of 235) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-6-3 (156 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.05 sec) c_8_Fe2P.inp - OK ( 0.08 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 ( 0.07 sec) c_9_NiS.inp - OK ( 0.06 sec) c_s24_CrCl3.inp - OK ( 0.10 sec) G_C1.inp - OK ( 0.03 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.03 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.03 sec) G_C4v.inp - OK ( 0.12 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.03 sec) G_C8.inp - OK ( 0.03 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.04 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.02 sec) G_D3.inp - OK ( 0.18 sec) G_D4d.inp - OK ( 0.03 sec) G_D4h.inp - OK ( 0.03 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.01 sec) G_D6h.inp - OK ( 0.03 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 ( 0.03 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.08 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.02 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 ( 0.01 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.03 sec) G_T.inp - OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sym-5 (149 of 235) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-15 (157 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.07 sec) c_10_Al3Ni2.inp - OK ( 0.05 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.05 sec) c_10_bB.inp - OK ( 0.69 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.05 sec) c_10_caswellsiverite.inp - OK ( 0.06 sec) c_10_Fe7W6.inp - OK ( 0.08 sec) c_10_H3Ho.inp - OK ( 0.11 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.12 sec) c_10_Mo2B5.inp - OK ( 0.08 sec) c_10_omega.inp - OK ( 0.05 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.05 sec) c_12_BPO4.inp - OK ( 0.06 sec) c_13_MoNi4.inp - OK ( 0.06 sec) c_13_PdS.inp - OK ( 0.08 sec) c_13_Te4Ti5.inp - OK ( 0.06 sec) c_14_cristaobalite.inp - OK ( 0.07 sec) c_14_keatite.inp - OK ( 0.15 sec) c_14_ST12.inp - OK ( 0.06 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.09 sec) c_15_PZT.inp - OK ( 0.06 sec) c_15_stannite.inp - OK ( 0.09 sec) c_17_Al2Cu.inp - OK ( 0.08 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.06 sec) c_17_Al4Ba.inp - OK ( 0.06 sec) c_17_anatase.inp - OK ( 0.05 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.10 sec) c_17_AuCu.inp - OK ( 0.05 sec) c_17_B50.inp - OK ( 0.29 sec) c_17_bBeO.inp - OK ( 0.07 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.06 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.09 sec) c_17_Cu2Sb.inp - OK ( 0.07 sec) c_17_CuTi3.inp - OK ( 0.05 sec) c_17_Ga2Hf.inp - OK ( 0.04 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.06 sec) c_17_In2S3.inp - OK ( 0.11 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.05 sec) c_17_Mn12Th.inp - OK ( 0.08 sec) c_17_Mn3O4.inp - OK ( 0.09 sec) c_17_MoB.inp - OK ( 0.09 sec) c_17_MoSi2.inp - OK ( 0.04 sec) c_17_N2.inp - OK ( 0.02 sec) c_17_NbNi8.inp - OK ( 0.06 sec) c_17_NbP.inp - OK ( 0.05 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-2019-10-14_20-22-54/tests/QS/regtest-sym-1 (151 of 235) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hybrid-2 (158 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.27 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.14 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.14 sec) c_32_Ca33Ge.inp - OK ( 0.16 sec) c_32_Ca7Ge.inp - OK ( 0.28 sec) c_32_causterite.inp - OK ( 0.18 sec) c_32_cferrite.inp - OK ( 0.72 sec) c_32_Cr23C6.inp - OK ( 0.52 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.06 sec) c_32_Cu2Mg.inp - OK ( 0.16 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.10 sec) c_32_F3W3C.inp - OK ( 0.32 sec) c_32_fcc.inp - OK ( 0.17 sec) c_32_ferrite.inp - OK ( 0.15 sec) c_32_fluorite.inp - OK ( 0.21 sec) c_32_Ga4Ni3.inp - OK ( 0.27 sec) c_32_hausterite.inp - OK ( 0.18 sec) c_32_Heusler.inp - OK ( 0.40 sec) c_32_hferrite16.inp - OK ( 0.21 sec) c_32_hferrite54.inp - OK ( 0.22 sec) c_32_La2O3.inp - OK ( 0.10 sec) c_32_NaCl.inp - OK ( 0.23 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.29 sec) c_32_Pt3O4.inp - OK ( 0.12 sec) c_32_Sb2Tl7.inp - OK ( 0.16 sec) c_32_Si34.inp - OK ( 0.26 sec) c_32_Si46.inp - OK ( 0.23 sec) c_32_spinel.inp - OK ( 0.27 sec) c_32_UB12.inp - OK ( 0.26 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.12 sec) c_5_AgAuTe4.inp - OK ( 0.07 sec) c_5_AlCl3.inp - OK ( 0.05 sec) c_5_AsCu3S4.inp - OK ( 0.09 sec) c_5_aSe.inp - OK ( 0.13 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.11 sec) c_5_Au5Mn2.inp - OK ( 0.05 sec) c_5_AuTe2.inp - OK ( 0.07 sec) c_5_B2Pd5.inp - OK ( 0.07 sec) c_5_bSe.inp - OK ( 0.12 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.07 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.12 sec) c_5_GeS2.inp - OK ( 0.06 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.04 sec) c_5_NiTi.inp - OK ( 0.03 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.39 sec) c_5_PdSn2.inp - OK ( 0.05 sec) c_5_Pu.inp - OK ( 0.04 sec) c_5_ZrO2.inp - OK ( 0.05 sec) c_7_AgZn.inp - OK ( 0.09 sec) c_7_BiI3.inp - OK ( 0.06 sec) c_7_cubane.inp - OK ( 0.08 sec) c_7_FeTiO3.inp - OK ( 0.15 sec) c_7_PdAl.inp - OK ( 0.14 sec) c_8_AlF3.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sym-4 (146 of 235) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dm-ls-scf-2 (159 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 5.86 sec) G0W0_H2O_PBE_periodic.inp 16.42 OK ( 8.88 sec) G0W0_OH_PBE.inp 11.65 OK ( 9.77 sec) G0W0_kpoints_H2O.inp 15.20 OK ( 7.01 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.54 sec) G0W0_OH_PBE_svd.inp 11.65 OK ( 10.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gw-cubic (137 of 235) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-4-2 (160 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 12.52 sec) ch3.inp 2.83902801E+01 OK ( 5.64 sec) ch4-admm.inp -7.10695116E+00 OK ( 10.77 sec) h2o.inp 1.26297507E+01 OK ( 4.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hfx-stress (144 of 235) done in 35.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483387 OK ( 8.42 sec) RI_laplace_MP2_CH3.inp -7.261764758834911 OK ( 9.68 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493410 OK ( 8.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ri-laplace-mp2 (150 of 235) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/DFTB/regtest-nonscc (161 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731283681 OK ( 9.95 sec) H2_tz2p_lri_diag.inp -1.05776908391463 OK ( 3.10 sec) H2_tz2p_lri_ot.inp -1.10263848157874 OK ( 2.79 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.97 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.76 sec) O2_debug_ints.inp - OK ( 3.61 sec) H2O_lri_stress.inp -17.14960221353732 OK ( 2.28 sec) H2O_lri_inv_autoselect.inp -17.14529622380409 OK ( 1.16 sec) H2O_lri_shg.inp -10.25090613732853 OK ( 1.77 sec) H2O_lri_molopt.inp -17.16069005202292 OK ( 11.83 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-lrigpw (134 of 235) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest-4 (163 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-2 (162 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gapw-3 CO.inp -113.27555193628928 OK ( 3.37 sec) CO_xastpxhh.inp -103.60211898340395 OK ( 10.09 sec) CO_xastpval.inp -113.27555193676167 OK ( 0.68 sec) CO_xastpxhh_loclist.inp -89.94440291992099 OK ( 1.49 sec) CO_xes_core1homo0.inp -112.77416154443809 OK ( 3.96 sec) CO_xes_core0.5.inp -103.51266887220336 OK ( 8.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gapw-3 (148 of 235) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 1.84 sec) HeH-cdft-newton-fd1.inp -2.432124886242827 OK ( 6.57 sec) HeH-cdft-md-newton-1-1.inp -2.438122049158280 OK ( 3.58 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477073 OK ( 4.50 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478525 OK ( 4.70 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301766 OK ( 4.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-4-3 (152 of 235) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-shell-pol (165 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/LIBTEST test_01.inp - OK ( 5.88 sec) test_02.inp - OK ( 1.70 sec) test_pw.inp - OK ( 0.22 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 11.95 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.10 sec) test_cp_fm_gemm_02.inp - OK ( 0.14 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.08 sec) dbcsr_multistack.inp - OK ( 0.29 sec) dbcsr_types.inp - OK ( 0.24 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.39 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.34 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.40 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.31 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.33 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.26 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.16 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_io_1.inp - OK ( 0.10 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.56 sec) test_eri_mme_accuracy.inp - OK ( 1.37 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.51 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.27 sec) test_eri_mme_performance.inp - OK ( 4.05 sec) test_minimax.inp - OK ( 0.73 sec) test_shg_integrals_01.inp - OK ( 1.69 sec) test_shg_integrals_02.inp - OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/LIBTEST (142 of 235) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-stress (166 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nmr-5 (164 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 0.96 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.04 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.07 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.28 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.08 sec) ethene.inp 0.300193181240E-02 OK ( 0.29 sec) butane.inp 0.465913117368E-01 OK ( 0.88 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.28 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.29 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.43 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.31 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.29 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.34 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.33 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.26 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.17 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.34 sec) h2po4.inp -0.793833783008E+01 OK ( 1.09 sec) multi_psf.inp -0.379512460146E+01 OK ( 2.25 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.00 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.27 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.10 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.09 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.20 sec) h2.inp 0.0031286159 OK ( 0.03 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-1-2 (153 of 235) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hirshfeld (167 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148538100 OK ( 4.03 sec) si8_lsd_broy_wc_list.inp 992.1692767348 OK ( 4.01 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503814 OK ( 4.32 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 4.02 sec) c8_kerker.inp -44.11857062837855 OK ( 0.92 sec) c8_pmix.inp -43.56688833744322 OK ( 1.17 sec) c8_pmix_gapw.inp -41.11266625407769 OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-6-3 (156 of 235) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-image (168 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 0.97 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.58 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.24 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.91 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 1.00 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.29 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.55 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.12 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.53 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.54 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 2.21 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 2.08 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 2.04 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 0.91 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467001 OK ( 3.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-rtp-2 (155 of 235) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 0.41 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.59 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 1.69 sec) ace_ala_nme_pm6_03.inp -67.527159993648183 OK ( 2.11 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 0.98 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 0.96 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 1.03 sec) ace_ala_nme_pm6_07.inp -67.527154506108218 OK ( 1.59 sec) ace_ala_nme_pm6_08.inp -67.527151938219504 OK ( 1.62 sec) ace_ala_nme_pm6_09.inp -67.527151875761547 OK ( 1.61 sec) ace_ala_nme_pm6_10.inp -67.527164560790197 OK ( 1.01 sec) ace_ala_nme_pm6_11.inp -67.527153805849821 OK ( 1.05 sec) ace_ala_nme_pm6_12.inp -67.527164722246198 OK ( 0.98 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.31 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.44 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dm-ls-scf-2 (159 of 235) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/NEB/regtest-4 (169 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-meta (170 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289274 OK ( 6.72 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289274 OK ( 6.72 sec) CH3-BP-NONE.inp -7.36784986949231 OK ( 6.91 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 7.49 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704019 OK ( 6.76 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742762531 OK ( 8.33 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-admm-1 (145 of 235) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mp2-2 (171 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600291155890 OK ( 11.00 sec) 2H2O_dpa_2.inp -34.38595423241640 OK ( 10.79 sec) 2H2O_dpa_3.inp -34.38555801060370 OK ( 11.65 sec) 2H2O_dpa_4.inp -34.32111653520597 OK ( 9.24 sec) 2H2O_dpa_5.inp -34.38555810637383 OK ( 16.02 sec) 2H2O_dpa_6.inp -34.32111668781724 OK ( 13.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-lrigpw-2 (135 of 235) done in 75.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.30 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.48 sec) H+.inp 0.016349647995117 OK ( 0.45 sec) ef.inp 0.000237442973528 OK ( 0.01 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.29 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896619 OK ( 0.06 sec) multipole_charge_check.inp -15.287641646632460 OK ( 0.04 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.02 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.02 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.13 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.39 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.27 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 2.77 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.74 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.72 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 4.93 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105129 OK ( 3.44 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.24 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 2.06 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-1-3 (154 of 235) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-2-1 (173 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.88 sec) HeH-cdft-newton-fd1backward.inp -2.80098998944990 OK ( 1.81 sec) HeH-cdft-newton-fd2.inp -2.71320067920850 OK ( 2.07 sec) HeH-cdft-newton-fd1central.inp -2.76357286598983 OK ( 1.95 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852506425485 OK ( 5.54 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516497 OK ( 1.27 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811927593 OK ( 7.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-4-2 (160 of 235) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dft-vdw-corr-1 (174 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581145 OK ( 2.90 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728380 OK ( 4.60 sec) CH3-hybrid-handh-lsd.inp -39.50416074421450 OK ( 3.77 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535644 OK ( 3.77 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303292 OK ( 3.52 sec) NE-hybrid-HSE03-lda.inp -128.91384797313998 OK ( 3.80 sec) NE-hybrid-HSE06-lda.inp -128.80112152310463 OK ( 3.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hybrid-2 (158 of 235) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/DFTB/regtest (175 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429190315 OK ( 8.87 sec) input_shell.inp -178.836492432734588 OK ( 8.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-shell-pol (165 of 235) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/xTB/regtest (176 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.10 sec) ch2o-2.inp -5.82159061359820 OK ( 0.14 sec) ch2o-3.inp -5.81373413468792 OK ( 0.13 sec) ch2o-r.inp -5.81373413468792 OK ( 0.18 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.03 sec) h2-4.inp -0.71042952969308 OK ( 0.12 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.67 sec) h2o-32_2.inp -131.07999691054351 OK ( 0.59 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.46 sec) h2o-32_4.inp -131.07520911521172 OK ( 2.73 sec) MoS.inp -2.99616182900092 OK ( 0.39 sec) n2.inp -4.86560729572791 OK ( 0.61 sec) s2.inp -4.83731808711857 OK ( 0.26 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.09 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.35 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.62 sec) co2_1.inp -8.55586246566686 OK ( 0.06 sec) co2_2.inp -8.55586246566685 OK ( 0.10 sec) co2_3.inp -8.55586246566685 OK ( 0.07 sec) si_kp1.inp -10.06358203475393 OK ( 0.79 sec) si_kp2.inp - OK ( 7.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/DFTB/regtest-nonscc (161 of 235) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-9 (177 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ot-refine-2 (172 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest-4 4ring1.inp -596.99320484062446 OK ( 2.09 sec) 4ring2.inp -596.99253704267346 OK ( 2.08 sec) 5ring1.inp -747.21035426292281 OK ( 1.95 sec) 5ring2.inp -747.21035426290814 OK ( 2.03 sec) 5ring3.inp -747.20965558446551 OK ( 2.19 sec) 6ring1.inp -896.90110401255276 OK ( 2.08 sec) 6ring2.inp -896.90118006227135 OK ( 1.95 sec) 6ring3.inp -896.90058084917882 OK ( 2.04 sec) 6ring4.inp -896.90057395786278 OK ( 2.25 sec) 6ring5.inp -896.90289382793799 OK ( 1.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest-4 (163 of 235) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-gapw (178 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.30 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.28 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.31 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.30 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.34 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.29 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.35 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.32 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452885E-02 OK ( 6.00 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 5.37 sec) mtd_test0_cuthill.inp -0.876148634870E-02 OK ( 6.12 sec) mtd_test0_hillslow.inp -0.975271933344E-02 OK ( 5.57 sec) mtd_test0_cuthillslow.inp -0.980794744890E-02 OK ( 6.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-15 (157 of 235) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-4-1 (179 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 2.41 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 4.17 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.57 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 6.91 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-stress (166 of 235) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576942 OK ( 0.46 sec) htest_2.inp -17.14603641576940 OK ( 0.41 sec) htest_3.inp -17.14603641576940 OK ( 0.44 sec) htest_4.inp -17.14603641576939 OK ( 0.41 sec) htest_5.inp -17.14603641576940 OK ( 0.43 sec) htest_6.inp -17.14603641576940 OK ( 0.53 sec) htest_7.inp -17.13771713040777 OK ( 0.54 sec) htest_8.inp -17.13771713040778 OK ( 0.57 sec) htest_9.inp -17.13771713040775 OK ( 0.68 sec) hlsd_1.inp -16.81101156919301 OK ( 1.30 sec) hlsd_2.inp -16.81101156919301 OK ( 1.07 sec) hlsd_3.inp -16.81101156919301 OK ( 0.82 sec) hlsd_4.inp -16.81101156919300 OK ( 0.84 sec) hlsd_5.inp -16.81101156919300 OK ( 1.10 sec) hlsd_6.inp -16.80070757657568 OK ( 1.13 sec) hlsd_7.inp -16.80070757657568 OK ( 1.51 sec) hlsd_8.inp -16.80070757657567 OK ( 1.19 sec) hlsd_9.inp -16.80070757657569 OK ( 1.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hirshfeld (167 of 235) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-1-1 (181 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-4 (180 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.25 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.46 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.33 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.09 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.12 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.08 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.12 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.08 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.33 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.12 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.57 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.15 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.12 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.34 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.76 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.72 sec) sod.inp 0.119421504330E+02 OK ( 0.24 sec) sod2.inp 0.119421504330E+02 OK ( 0.23 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.22 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.95 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.11 sec) H2O-ST_debug.inp 0.0000019827 OK ( 5.30 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.22 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.25 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.63 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.58 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-2 (162 of 235) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.56 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.62 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.56 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 6.34 sec) o2-gapw-uks-3.inp 0.106828E+04 OK ( 6.49 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 3.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nmr-5 (164 of 235) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-14 (183 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.11 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.12 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.11 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.10 sec) epc_1.inp -4.07357205844602 OK ( 0.20 sec) epc_2.inp -4.07355023693330 OK ( 0.07 sec) epc_3.inp -4.10500910796087 OK ( 0.10 sec) epc_4.inp -4.07358020377115 OK ( 0.17 sec) fdeb_1.inp - OK ( 1.11 sec) fdeb_2.inp - OK ( 1.19 sec) fdeb_3.inp - OK ( 0.62 sec) fdeb_4.inp - OK ( 1.30 sec) fdeb_5.inp - OK ( 0.81 sec) fdeb_6.inp - OK ( 1.04 sec) fdeb_7.inp - OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/DFTB/regtest (175 of 235) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-chi-1 (182 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-10 (184 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 5.44 sec) H2-vib_tc.inp -5.75148845 OK ( 5.91 sec) H2O-2.inp -17.14619644954590 OK ( 0.81 sec) H2O-3.inp -17.14553123459408 OK ( 0.79 sec) H2O-4.inp -17.14677584574921 OK ( 0.86 sec) ZrO.inp -62.20520122489678 OK ( 0.44 sec) Ar-12.inp -21.04251999575907 OK ( 0.88 sec) Ar-13.inp -21.12624107439710 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-2-1 (173 of 235) done in 20.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 4.97 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 5.10 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 4.76 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 7.77 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-image (168 of 235) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-1 (186 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ot-refine (185 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.31 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.22 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.20 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.20 sec) epc_1.inp -5.77019903377017 OK ( 0.43 sec) epc_2.inp -5.77017237051011 OK ( 0.41 sec) epc_3.inp -5.77019903377017 OK ( 0.35 sec) epc_4.inp -5.77021119370205 OK ( 0.29 sec) fdeb_1.inp - OK ( 1.13 sec) fdeb_2.inp - OK ( 1.38 sec) fdeb_3.inp - OK ( 1.32 sec) fdeb_4.inp - OK ( 1.65 sec) fdeb_5.inp - OK ( 0.95 sec) fdeb_6.inp - OK ( 1.26 sec) fdeb_7.inp - OK ( 1.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/xTB/regtest (176 of 235) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 0.31 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.34 sec) h2o_ot_lwdn_1.inp -17.09607220195588 OK ( 0.55 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.31 sec) o2_ot_chol_1.inp -31.70785812512160 OK ( 0.55 sec) o2_ot_chol_diis_1.inp -31.82229826057908 OK ( 0.49 sec) o2_ot_lwdn_1.inp -31.70373819277021 OK ( 0.39 sec) o2_ot_lwdn_diis_1.inp -31.81621403028391 OK ( 0.58 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.14 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.15 sec) h2o_ot_precond_5.inp -15.99918948158304 OK ( 0.16 sec) h2o_ot_precond_6.inp -15.99918948158304 OK ( 0.21 sec) h2o_ot_precond_7.inp -15.97103079410609 OK ( 0.13 sec) h2o_ot_precond_8.inp -15.97103079410611 OK ( 0.40 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.14 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.14 sec) no_ot_precond_2.inp -24.42342773825243 OK ( 0.28 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.18 sec) no_ot_precond_5.inp -24.52785846603322 OK ( 0.22 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.22 sec) no_ot_precond_7.inp -24.50843741738435 OK ( 0.21 sec) no_ot_precond_8.inp -24.50843741738435 OK ( 0.25 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 0.26 sec) no_ot_precond_11.inp -24.51330398784122 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ot-refine-2 (172 of 235) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mp2-1 (188 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 20.76 sec) acid_water_meta.inp -79.84585655592819 OK ( 3.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-meta (170 of 235) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/SE/regtest_2 (187 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gapw-2 (189 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482546 OK ( 13.15 sec) H2O-02.inp -17.157097357547684 OK ( 11.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mp2-2 (171 of 235) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.82 sec) HeH-cdft-secant.inp -2.43380161366944 OK ( 3.12 sec) HeH-cdft-broyden-bt1.inp -2.43247404298136 OK ( 3.98 sec) HeH-cdft-broyden-bt2.inp -2.43226496743083 OK ( 4.15 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788892135 OK ( 2.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-4-1 (179 of 235) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-md-lgvregion (191 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260908 OK ( 3.43 sec) 2gly_IT-NEB-CV.inp -1.78745287496617 OK ( 5.01 sec) 2gly_IT-NEB-CV-res.inp -1.79824935381509 OK ( 1.72 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295044550 OK ( 9.10 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84531233903704 OK ( 7.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/NEB/regtest-4 (169 of 235) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.26 sec) pot_input.inp 0.427871243040E-01 OK ( 0.03 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.07 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.06 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.06 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.07 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.07 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.20 sec) gmax.inp -0.108299222629E+01 OK ( 0.12 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.12 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.11 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.98 sec) argon.inp -0.211229963864E+00 OK ( 0.77 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.76 sec) water_1.inp 0.374760458659E-02 OK ( 0.90 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.15 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.13 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.09 sec) water_2.inp 0.268336530288E-02 OK ( 0.79 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-1-1 (181 of 235) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-2-erf (190 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052094136 OK ( 2.65 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.23 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.07 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.07 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.79 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.45 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.17 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.44 sec) dftd3src1.inp -0.02610167828267 OK ( 6.24 sec) dftd3src2.inp -0.01190472609911 OK ( 10.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dft-vdw-corr-1 (174 of 235) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-2 (194 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-8 (193 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728133 OK ( 2.60 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.72 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475011 OK ( 7.64 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 6.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-gapw (178 of 235) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-almo-eda (195 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-2-swave (192 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566520 OK ( 19.47 sec) C2H4_GRRM.inp -13.92453880691084 OK ( 0.30 sec) h2o_GRRM.inp 1465.675518 OK ( 3.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gpw-9 (177 of 235) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-gauss (196 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.86 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.98 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.91 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.16 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 1.01 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 1.91 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 ( 0.01 sec) opbend_test.inp 3.691532536434223 OK ( 0.05 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.05 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 ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.02 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-14 (183 of 235) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest-3-3 (197 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 2.15 sec) crys_per_qmmm_anal.inp -0.03306937241365 OK ( 2.21 sec) crys_per_qmmm_spln.inp -0.03306936676700 OK ( 2.27 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.53 sec) acn-qmmm-re.inp -14.78512402428117 OK ( 0.67 sec) acn-conn-1.inp -291.98859623986590 OK ( 2.58 sec) wat_nacl.inp -16.691503876219254 OK ( 2.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-4 (180 of 235) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-epr-2 (198 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 1.95 sec) water-cdft-1.inp 7.980507208154 OK ( 0.37 sec) water-cdft-2.inp 7.980507208154 OK ( 0.42 sec) water-cdft-3.inp 7.980507208154 OK ( 0.54 sec) water-cdft-4.inp 7.980507208154 OK ( 0.51 sec) water-cdft-5.inp 7.980507208154 OK ( 0.44 sec) water-cdft-6.inp 7.980507208154 OK ( 0.36 sec) water-cdft-9.inp 9.993315307080 OK ( 5.33 sec) water-cdft-7.inp 7.895327942825 OK ( 0.39 sec) water-cdft-8.inp 7.980463707323 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-1 (186 of 235) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ot-1-vib (199 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.14 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.15 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.13 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.21 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.16 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.18 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.61 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.60 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.55 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.69 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.14 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.36 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.40 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.33 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.74 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.79 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-10 (184 of 235) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-all-electron (200 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.78 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.46 sec) O2-uks-chi-gpw-1.inp 0.102375E+03 OK ( 5.04 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 5.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-chi-1 (182 of 235) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hybrid-1 (201 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.70 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.77 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.68 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.73 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.51 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.66 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.57 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.75 sec) Si_tersoff_qmmm.inp -3418.06809308961238 OK ( 4.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/SE/regtest_2 (187 of 235) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/FARMING/regtest-1 (202 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622524 OK ( 1.03 sec) h2o_ot_refine_2.inp -17.09533893326594 OK ( 0.84 sec) h2o_ot_refine_diis_1.inp -17.16034285285234 OK ( 0.95 sec) h2o_ot_refine_diis_2.inp -17.13286784413787 OK ( 1.03 sec) o2_ot_refine_1.inp -31.50322326962442 OK ( 1.58 sec) o2_ot_refine_2.inp -31.29867256671145 OK ( 1.36 sec) o2_ot_refine_diis_1.inp -31.68975974949591 OK ( 1.72 sec) o2_ot_refine_diis_2.inp -31.26277230138733 OK ( 1.72 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.47 sec) o2_ot_refine_roks.inp -31.23722653728601 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ot-refine (185 of 235) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/FE/regtest-1 (203 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.02 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.02 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.02 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-gauss (196 of 235) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 1.39 sec) NO2-ROKS.inp -203.77833570926904 OK ( 2.87 sec) C-levelshift.inp -37.44694658478213 OK ( 1.56 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 4.78 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-gapw-2 (189 of 235) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012367 OK ( 7.07 sec) Li.inp -7.442887463667664 OK ( 8.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mp2-1 (188 of 235) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633920 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126080 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165066 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555360 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773839 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146545 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382165 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-2-erf (190 of 235) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-as (207 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-9 (204 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-11 (206 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430418 OK ( 0.43 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743675 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733717 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888605 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760649 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-2-swave (192 of 235) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ot-refine-3 (205 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-rtp-1 (208 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127468 OK ( 1.31 sec) langevin_regions-2.inp -34.29677997265436 OK ( 1.35 sec) langevin_regions-3.inp -34.28350376127468 OK ( 1.29 sec) langevin_regions-4.inp -34.28727275621165 OK ( 1.37 sec) langevin_regions-5.inp -34.36743837328400 OK ( 1.94 sec) langevin_regions-6.inp -34.36335765695712 OK ( 1.93 sec) langevin_regions-7.inp -34.37404052082776 OK ( 1.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-md-lgvregion (191 of 235) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-13 (209 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.84 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.58 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.41 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 ( 0.47 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.56 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.66 sec) HeH-cdft-5.inp 0.1451730892951 OK ( 1.07 sec) HeH-cdft-6.inp 0.1451730892947 OK ( 0.89 sec) HeH-cdft-7.inp 0.1451730892951 OK ( 0.88 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.39 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-2 (194 of 235) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641197 OK ( 11.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-almo-eda (195 of 235) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nmr-3 (210 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/NEB/regtest-2 (211 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.56 sec) farming-2.inp - OK ( 0.60 sec) farming-3.inp - OK ( 0.65 sec) farming-4.inp - OK ( 0.59 sec) farming-5.inp - OK ( 0.70 sec) farming-6.inp - OK ( 0.51 sec) farming-7.inp - OK ( 0.58 sec) farming-8.inp - OK ( 0.54 sec) farming-9.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/FARMING/regtest-1 (202 of 235) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-3-1 (212 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880770 OK ( 1.76 sec) wfn_ex2.inp -636.12635360968125 OK ( 1.68 sec) wfn_ex3.inp -636.12635356503415 OK ( 2.00 sec) wfn_ex4.inp -636.12635359100943 OK ( 2.24 sec) H2O-4.inp -636.04298707806913 OK ( 3.11 sec) LiH.inp 1.045281E+01 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest-3-3 (197 of 235) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mom-1 (213 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.10 sec) G87_2.inp -0.145433971013E+01 OK ( 2.79 sec) G96.inp -0.136974966200E+01 OK ( 3.01 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.91 sec) water.inp -0.217671791223E-04 OK ( 0.92 sec) water_vel.inp 0.326955141887E-03 OK ( 0.95 sec) water_2.inp 0.210987116850E-02 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-8 (193 of 235) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 5.84 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.38 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-epr-2 (198 of 235) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-pao-3 (215 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/NEB/regtest-1 (214 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.26 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.27 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.33 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.33 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.33 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-11 (206 of 235) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/optimize_input/regtest-1 (216 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.54 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.52 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.44 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.25 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.35 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.28 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.36 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-9 (204 of 235) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681653 OK ( 0.43 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 0.45 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231911 OK ( 0.73 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231914 OK ( 0.81 sec) h2o_ot_refine_3.inp -17.08884672062652 OK ( 0.32 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 0.29 sec) o2_ot_refine_3.inp -31.60858514412412 OK ( 0.53 sec) o2_ot_refine_4.inp -31.58768162894826 OK ( 0.42 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.24 sec) h2o_ot_precond_2.inp -16.06790080245652 OK ( 0.15 sec) h2o_ot_precond_3.inp -16.02559849773785 OK ( 0.20 sec) h2o_ot_precond_4.inp -15.85782186381704 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ot-refine-3 (205 of 235) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.79 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.74 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-all-electron (200 of 235) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-properties/resp (218 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088569 OK ( 2.63 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104150 OK ( 2.91 sec) H2O-hybrid-pbe0.inp -76.31995335312666 OK ( 3.06 sec) H2O-hybrid-b3lyp.inp -76.37338940401852 OK ( 3.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-hybrid-1 (201 of 235) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest-3-1 (220 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nmr-2 (219 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-spin-spin-1 (217 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.64 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.77 sec) H2-rtp.inp -0.90223968349591 OK ( 1.07 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.16 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.03 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-rtp-1 (208 of 235) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-field (221 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760515E+03 OK ( 0.34 sec) driver-restart.inp 0.1076965059321602E+03 OK ( 0.63 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/optimize_input/regtest-1 (216 of 235) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/FE/regtest-3 (222 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 7.16 sec) check_ex_14.inp 0.005020140884419 OK ( 0.05 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.04 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-13 (209 of 235) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-optbas (223 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.92 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.56 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.55 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.53 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-pao-3 (215 of 235) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-linearscaling (224 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.34 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.13 sec) H2.inp -0.037305167769230 OK ( 0.13 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SE/regtest-3-1 (220 of 235) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-field efield.inp - OK ( 0.16 sec) dfield.inp - OK ( 0.09 sec) efield_md.inp 0.374760458659E-02 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/Fist/regtest-field (221 of 235) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 2.04 sec) be.inp -14.49107600944466 OK ( 9.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-as (207 of 235) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SWARM/regtest-glbopt-1 (225 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/TAMC/regtest (226 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS (227 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775263 OK ( 1.18 sec) 2gly_CI-NEB.inp -0.18925537289844 OK ( 1.16 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.16 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/NEB/regtest-1 (214 of 235) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.27 sec) 2gly_DIIS-NEB.inp -2.62726002522029 OK ( 1.32 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 0.87 sec) 2gly_DIIS-SD-2.inp -1.06490775790868 OK ( 1.20 sec) 2gly_DIIS-DNEB.inp -1.91989337360325 OK ( 1.26 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/NEB/regtest-2 (211 of 235) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/NEB/regtest-3 (228 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.08 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.74 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nmr-3 (210 of 235) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-lrigpw (230 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.54 sec) HeH-cdft-state-1.inp 0.048406444567 OK ( 2.44 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.75 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574796 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-cdft-3-1 (212 of 235) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416963 OK ( 0.88 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 0.83 sec) h2o_pbe_mom_s2.inp -16.85959056542186 OK ( 0.87 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.75 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 0.99 sec) h2o_pbe_mom_t2.inp -16.87080862223540 OK ( 0.83 sec) h2o_pbe_mom_t3.inp -16.82720533369757 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-mom-1 (213 of 235) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/FE/regtest-2 (231 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-fftw (232 of 235) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-lsroks (229 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.60 sec) w3-filter.inp -51.14051793380911 OK ( 1.00 sec) w3-filter-2.inp -78.30555080270770 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-linearscaling (224 of 235) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/ATOM/regtest-libxc (233 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.30 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.33 sec) LJ10_mincrawl_1.inp -0.28422261E-01 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/SWARM/regtest-glbopt-1 (225 of 235) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sto (234 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.72 sec) CH3OH_periodic.inp 2.456029 OK ( 0.46 sec) graphite.inp -1.073313 OK ( 1.44 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.51 sec) graphite_REPEAT.inp 0.006058 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-properties/resp (218 of 235) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dm-ls-scf-4 (235 of 235) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.13 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.07 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/FE/regtest-1 (203 of 235) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271138 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-fftw (232 of 235) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/ATOM/regtest-libxc (233 of 235) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026095976 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QMMM/QS/regtest-lrigpw (230 of 235) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 1.42 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 1.40 sec) vib-mixed.inp 2160.694012 OK ( 2.88 sec) dip-mixed.inp -17.248506334900597 OK ( 0.81 sec) vib-int-mixed.inp 2284.491113 OK ( 12.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-ot-1-vib (199 of 235) done in 21.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.77 sec) ch4-gapw-issc-2.inp 0.1124123675275538E+01 OK ( 0.91 sec) no-gapw-issc-1.inp 0.2411285287373908E+03 OK ( 1.02 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.41 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 1.03 sec) he-polar-1.inp 0.136258E+02 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-spin-spin-1 (217 of 235) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845334 OK ( 1.14 sec) opt-1.inp -.46916008E+03 OK ( 2.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-optbas (223 of 235) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.97 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/NEB/regtest-3 (228 of 235) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-lsroks O2.inp -31.43642997434284 OK ( 2.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-lsroks (229 of 235) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/TAMC/regtest dimer.inp -31.336010793285794 OK ( 4.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/TAMC/regtest (226 of 235) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/FE/regtest-2 (231 of 235) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.73 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/FE/regtest-3 (222 of 235) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 6.86 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-nmr-2 (219 of 235) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sto H2O_t1.inp -75.65968909944394 OK ( 2.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-sto (234 of 235) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS C.inp -5.33863059845551 OK ( 5.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS (227 of 235) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902113 OK ( 0.80 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902110 OK ( 0.67 sec) H2O-dft-ls-PROOT3.inp -17.031737715849747 OK ( 0.65 sec) H2O-dft-ls-PROOT4.inp -17.031737702667691 OK ( 0.57 sec) H2O-dft-ls-PROOT5.inp -17.031737600341966 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145989 OK ( 0.57 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145989 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145989 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145918 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152430 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/tests/QS/regtest-dm-ls-scf-4 (235 of 235) done in 9.00 sec -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/QS/regtest-xastdp/Ne-HF-extRI_XAS.inp.out GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.30GHz GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 29636444 29636444 29636444 29636444 MEMORY| MemFree 22381756 22381756 22381756 22381756 MEMORY| Buffers 136016 136016 136016 136016 MEMORY| Cached 5203788 5203788 5203788 5203788 MEMORY| Slab 733908 733908 733908 733908 MEMORY| SReclaimable 488624 488624 488624 488624 MEMORY| MemLikelyFree 28210184 28210184 28210184 28210184 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2019) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 1 - Shell sets: 17 - Shells: 17 - Primitive Cartesian functions: 30 - Cartesian basis functions: 72 - Spherical basis functions: 57 Maximum angular momentum of the orbital basis functions: 4 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF cp2k.ssmp: src/libint2_init.cc:141: size_t libint2_need_memory_eri1(int): Assertion `max_am <= 3' failed. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f972b31438d in ??? #1 0x7f972b3135a3 in ??? #2 0x7f972a75ff1f in ??? #3 0x7f972a75fe97 in ??? #4 0x7f972a761800 in ??? #5 0x7f972a751399 in ??? #6 0x7f972a751411 in ??? #7 0x55e063dbb3c8 in libint2_need_memory_eri1 at src/libint2_init.cc:141 #8 0x55e063dbb3c8 in libint2_need_memory_eri1 at src/libint2_init.cc:140 #9 0x55e063dbc099 in libint2_init_eri1 at src/libint2_init.cc:386 #10 0x55e061b31351 in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:793 #11 0x55e06164b56f in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:396 #12 0x55e061c897c9 in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:788 #13 0x55e0612a4570 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:283 #14 0x55e0612a717e in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:965 #15 0x55e06129446c in cp2k at /workspace/cp2k/src/start/cp2k.F:284 #16 0x55e06126523e in main at /workspace/cp2k/src/start/cp2k.F:45 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-10-14_20-22-54 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=94.39, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=31.6503, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=23.4272, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=14.417, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=9.609, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=4.81, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 1 Number of WRONG tests 0 Number of CORRECT tests 3191 Number of NEW tests 0 Total number of tests 3192 GREPME 1 0 3191 0 3192 X Summary: correct: 3191 / 3192; failed: 1; 21min Status: FAILED -------------------------------------------------------------------------- Regtest took 1267.00 seconds. -------------------------------------------------------------------------- Mon Oct 14 20:44:00 UTC 2019 *************************** testing ended ******************************** EndDate: 2019-10-14 20:44:01+00:00