StartDate: 2021-10-25 19:27:31+00:00 CpuId: 32x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm CommitSHA: 32b7dab7e1af6bdd3d21c9cb69d14b18d69f5be4 CommitTime: 2021-10-25 16:38:07 +0200 CommitAuthor: Fabian Belleflamme CommitSubject: Adjust regtests Trying to pull image cp2k-toolchain-gcc5... success :-) Trying to pull image cp2k-gcc5... image not found. #################### Building Image cp2k-gcc5 #################### Dockerfile: /tools/docker/Dockerfile.test_ssmp Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-gcc5-arch-b51:gittree-0aac0cd-buildargs-81344fe Sending build context to Docker daemon 78.34kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 10dc844f0d22 Step 3/9 : WORKDIR /workspace ---> Running in 71a89cf9f1b2 Removing intermediate container 71a89cf9f1b2 ---> 8815d2dff45a Step 4/9 : COPY ./scripts/install_basics.sh . ---> 211b3272336e Step 5/9 : RUN ./install_basics.sh ---> Running in 59d0609ad269 Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpopt0:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 16799 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_3.1.2-2.1ubuntu1.1_amd64.deb ... Unpacking rsync (3.1.2-2.1ubuntu1.1) ... Setting up libpopt0:amd64 (1.16-11) ... Setting up rsync (3.1.2-2.1ubuntu1.1) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of restart. Processing triggers for libc-bin (2.27-3ubuntu1.4) ... done. Cloning cp2k repository... done. Removing intermediate container 59d0609ad269 ---> 4934b7910980 Step 6/9 : COPY ./scripts/install_regtest.sh . ---> d994ee2c0cf7 Step 7/9 : RUN ./install_regtest.sh local ssmp ---> Running in 323d2bb044c0 './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_static.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_static.ssmp' Warming cache by trying to compile... done. Removing intermediate container 323d2bb044c0 ---> 7ec5128818f9 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 9111db470fd5 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"] ---> Running in d53c813888c5 Removing intermediate container d53c813888c5 ---> 53f1c788fe17 Successfully built 53f1c788fe17 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-gcc5-arch-b51:gittree-6fec169-buildargs-9ad0e55 Pushing image cp2k-gcc5... done. #################### Running Image cp2k-gcc5 #################### ========== Fetching Git Commit ========== CommitSHA: 32b7dab7e1af6bdd3d21c9cb69d14b18d69f5be4 CommitTime: 2021-10-25 16:38:07 +0200 CommitAuthor: Fabian Belleflamme CommitSubject: Adjust regtests ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 58 input files and 0 errors. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/ssmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version ssmp -cp2kdir ../../../ *************************** testing started ****************************** started on Mon Oct 25 19:38:19 UTC 2021 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 1 OMP_NUM_THREADS = 2 OMP_STACKSIZE = (default) KMP_STACKSIZE = (not set) cp2k_run_prefix = cp2k_run_postfix = cp2k_prefix = /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp cp2k_postfix = cp2k_version = ssmp dir_triplet = local job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: 32b7dab7e1af6bdd3d21c9cb69d14b18d69f5be4 Commmit SHA of submodule in exts/dbcsr: a221523a5b9a3942d39786e212fa2a74cffb5c7b Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2021-10-25 16:38:07 +0200 CommitAuthor: Fabian Belleflamme CommitAuthorEmail: fabian.belleflamme@chem.uzh.ch CommitSubject: Adjust regtests --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115520 115520 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = gcc CXX = g++ AR = ar -r FC = gfortran LD = gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBXC -D__SPGLIB -D__LIBVORI # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.6/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.2/include' -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.6/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.2/include' -I/opt/cp2k-toolchain/install/spglib-1.16.0/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) CXXFLAGS = -O2 -fno-omit-frame-pointer -g -march=native -mtune=native # 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-5.1.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.6/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.2/lib' -L'/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -L'/opt/cp2k-toolchain/install/libvori-210412/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-210412/lib' LIBS = -lsymspg -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== gfortran --version GNU Fortran (Ubuntu 5.5.0-12ubuntu1) 5.5.0 20171010 Copyright (C) 2015 Free Software Foundation, Inc. GNU Fortran comes with NO WARRANTY, to the extent permitted by law. You may redistribute copies of GNU Fortran under the terms of the GNU General Public License. For more information about these matters, see the file named COPYING =========== CC (ssmp) =========== gcc --version gcc (Ubuntu 5.5.0-12ubuntu1) 5.5.0 20171010 Copyright (C) 2015 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 python3 --version Python 3.6.9 ----------------------- External Modules --------------------------------- DBCSR Version: 2.2.0-rc0 (2021-09-27) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=ssmp (make output is written to /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/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 (0x00007ffe84cf8000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f5539e51000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f5539c32000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007f5539830000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007f5539629000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007f5537383000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f5536ffa000) libgfortran.so.3 => /usr/lib/x86_64-linux-gnu/libgfortran.so.3 (0x00007f5536cc9000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f553692b000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f55366fc000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f55364e4000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f55360f3000) /lib64/ld-linux-x86-64.so.2 (0x00007f553e845000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007f5535d14000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f5535ad4000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc xsmm spglib libvori libbqb Skipping QS/regtest-mp2-block : missing required feature : parallel Skipping QS/regtest-mp2-block : missing required feature : mpiranks==2||mpiranks==4 Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-rma-3D : missing required feature : mpi3 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping 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-pexsi : missing required feature : pexsi Skipping QS/regtest-cdft-3 : missing required feature : parallel Skipping QS/regtest-cdft-3 : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping QS/regtest-elpa : missing required feature : elpa Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Skipping Fist/regtest-quip : missing required feature : quip Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/test/UNIT/parallel_rng_types_unittest (1 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/UNIT/parallel_rng_types_unittest (1 of 290) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/test/UNIT/memory_utilities_unittest (2 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/UNIT/memory_utilities_unittest (2 of 290) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/test/UNIT/libcp2k_unittest (3 of 290) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/test/UNIT/grid_unittest (4 of 290) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-admm-stress-numer (5 of 290) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-admm-grad-numer (6 of 290) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-double-hybrid-stress-numer (7 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/UNIT/libcp2k_unittest (3 of 290) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-double-hybrid-grad-numer (8 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/UNIT/grid_unittest grid_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/UNIT/grid_unittest (4 of 290) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-admm-stress (9 of 290) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-lr-grad (10 of 290) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-lr-stress (11 of 290) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-mp2-opt (12 of 290) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-admm-grad (13 of 290) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-double-hybrid-stress (14 of 290) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-double-hybrid-grad (15 of 290) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/LIBTEST/libvori (16 of 290) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/LIBTEST/libbqb (17 of 290) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-grid (18 of 290) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-corr_dipm (19 of 290) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-admm-gapw (20 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -5.94223915471E-01 OK ( 2.70 sec) CH3_pbe_mp2_an.inp -2.46395259403E+00 OK ( 6.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-double-hybrid-stress-numer (7 of 290) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-rs-dhft (21 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -5.90055628850E-01 OK ( 2.86 sec) CH3_pbe_mp2_an.inp -2.46395259414E+00 OK ( 5.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-double-hybrid-stress (14 of 290) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sos-mp2-lr (22 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 4.93 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 15.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-corr_dipm (19 of 290) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-rpa-lr (23 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.498782649633036 OK ( 10.72 sec) CH_pbe_mp2.inp -7.566477296700395 OK ( 14.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-double-hybrid-grad-numer (8 of 290) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-lr (24 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.724767496356171 OK ( 8.56 sec) H2O-rsLDAlrMP2.inp -16.899255585036208 OK ( 7.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-rs-dhft (21 of 290) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-xastdp (25 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp 1.20969028372E+01 OK ( 14.96 sec) CH_grad_admm_numerical.inp -1.25961197839E+01 OK ( 11.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-admm-stress-numer (5 of 290) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gw2x (26 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp -0.09704622630545 OK ( 8.24 sec) opt_basis_O_auto_gen.inp -0.09700204910009 OK ( 10.12 sec) opt_basis_O_num_func.inp -0.09706558180581 OK ( 8.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-mp2-opt (12 of 290) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-negf (27 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.498782649624150 OK ( 8.71 sec) CH_pbe_mp2.inp -7.494305861278315 OK ( 18.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-double-hybrid-grad (15 of 290) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-negf-fft (28 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102333437664 OK ( 10.83 sec) H2O-sos-mp2-lr.inp -16.861067001370284 OK ( 11.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sos-mp2-lr (22 of 290) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-rpa-axk (29 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp -9.32626636846E+00 OK ( 8.88 sec) CH_mp2_lr.inp -5.76784067419E+00 OK ( 13.77 sec) H2O_mp2_lr_Coulomb_metric.inp -9.32476727956E+00 OK ( 9.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-lr-stress (11 of 290) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-rpa-rse (30 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp -5.868029710934298 OK ( 17.32 sec) H2O_grad_admm_default.inp -17.004795349360190 OK ( 16.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-admm-grad-numer (6 of 290) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-hirshfeld (31 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/LIBTEST/libvori test_01.inp - OK ( 13.77 sec) test_02.inp - OK ( 19.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/LIBTEST/libvori (16 of 290) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-embed (32 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254477409 OK ( 0.36 sec) simple_non-ortho_grid_validate.inp -18.04976254477405 OK ( 0.66 sec) simple_non-ortho_grid_ref.inp -18.04976254477409 OK ( 0.56 sec) simple_non-ortho_grid_dgemm.inp -18.05635356466414 OK ( 0.57 sec) simple_ortho_grid_auto.inp -21.04944231395060 OK ( 0.64 sec) simple_ortho_grid_validate.inp -21.04944231395059 OK ( 1.03 sec) simple_ortho_grid_ref.inp -21.04944231395059 OK ( 0.69 sec) simple_ortho_grid_dgemm.inp -21.04944231897074 OK ( 0.70 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472391001 OK ( 6.70 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857472591239 OK ( 7.02 sec) H2O-1_ortho_grid_auto.inp -17.17857476450144 OK ( 4.07 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476455105 OK ( 5.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-grid (18 of 290) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-pod (33 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp -8.79387443585E+00 OK ( 8.71 sec) CH_stress_admm_none.inp -3.60942789857E+00 OK ( 9.82 sec) H2O_stress_admm.inp -9.35749581249E+00 OK ( 10.02 sec) CH_stress_admm.inp -3.52058572160E+00 OK ( 10.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-admm-stress (9 of 290) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-debug-1 (34 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615065 OK ( 1.80 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.48 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.48 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.34 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.36 sec) HeH-cdft-3.inp 1.197176182558 OK ( 0.39 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-hirshfeld (31 of 290) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-debug-2 (35 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/LIBTEST/libbqb test_01.inp - OK ( 44.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/LIBTEST/libbqb (17 of 290) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-debug-3 (36 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753359 OK ( 10.00 sec) Cubic_RPA_RSE_H2.inp -1.174785704101150 OK ( 2.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-rpa-rse (30 of 290) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-debug-4 (37 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp -16.859418759737856 OK ( 10.29 sec) CH_grad_admm_none.inp -5.846828525178674 OK ( 14.92 sec) H2O_grad_admm.inp -16.879784808702759 OK ( 10.57 sec) CH_grad_admm.inp -5.847426918271251 OK ( 11.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-admm-grad (13 of 290) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-debug-5 (38 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp -16.928059754204646 OK ( 12.30 sec) H2O_mp2_lr_mme.inp -16.852688309212422 OK ( 16.55 sec) CH_mp2_lr.inp -7.102688282371854 OK ( 14.16 sec) H2O_mp2_lr_Coulomb_metric.inp - OK ( 14.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-lr-grad (10 of 290) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-stda-force (39 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265772 OK ( 7.30 sec) H2O-mp2-gpw-lr.inp -16.964068900721962 OK ( 4.48 sec) H2O-ri-mp2-lr.inp -16.861821881786000 OK ( 6.32 sec) H2O-ri-mp2-lr-mme.inp -16.856179414873672 OK ( 17.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-lr (24 of 290) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-stda-force-2 (40 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958559951 OK ( 7.98 sec) H2O-ri-rpa-lr-mme.inp -16.851021882949549 OK ( 5.89 sec) H2O-rpa-axk-lr.inp -16.840956529393619 OK ( 17.51 sec) H2O-rpa-cubic-lr.inp -16.867724881735825 OK ( 8.69 sec) H2O-rpa-cubic-lr-mme.inp -16.857667483475204 OK ( 4.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-rpa-lr (23 of 290) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-stda-force-3 (41 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-negf li_chain.inp - OK ( 45.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-negf (27 of 290) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-stda-force-4 (42 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 52.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-negf-fft (28 of 290) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt-force (43 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-stda-force-4 h2o_v01.inp 402.001443 OK ( 17.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-stda-force-4 (42 of 290) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt-force-2 (44 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405793748 OK ( 30.66 sec) RPA_AXK_H2O_svd.inp -17.230492622010502 OK ( 32.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-rpa-axk (29 of 290) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt-force-3 (45 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-debug-2 h2o_lri.inp 0.222165583773E+02 OK ( 15.21 sec) h2o_pade_fd.inp 0.168333363169E+02 OK ( 18.94 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 13.82 sec) h2o_hfx_admm.inp 0.153251090463E+02 OK ( 10.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-debug-2 (35 of 290) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-diag (46 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 9.56 sec) h2o_polar.inp 0.166347691437E+02 OK ( 9.49 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 7.21 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 9.67 sec) h2o_gga.inp 0.165142471492E+02 OK ( 20.15 sec) h2o_gapw.inp 0.170647717900E+02 OK ( 11.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-debug-1 (34 of 290) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-1 (47 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-stda-force-2 h2o_f09.inp -17.04837819337983 OK ( 5.83 sec) h2o_f10.inp -16.66860074430108 OK ( 8.41 sec) h2o_f10b.inp -17.00363264930931 OK ( 6.07 sec) h2o_f10c.inp -17.11290579606165 OK ( 9.35 sec) h2o_f11.inp -17.23630837940099 OK ( 17.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-stda-force-2 (40 of 290) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-2 (48 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.411901963703 OK ( 7.36 sec) h2o_pbe0_admm.inp 0.426369189904 OK ( 6.78 sec) h2o_HSE06.inp 0.436263865398 OK ( 15.32 sec) h2o_HSE06_admm.inp 0.381688458907 OK ( 20.38 sec) h2o_pbe0TC.inp 0.430192261320 OK ( 11.38 sec) h2o_pbe0TC_admm.inp 0.426587862693 OK ( 17.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-debug-3 (36 of 290) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-3 (49 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 10.03 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 10.30 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 8.17 sec) O2-HF-uks.inp 524.866496 OK ( 3.25 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 29.79 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 4.51 sec) Ne-pbc-truncated.inp 919.922795 OK ( 5.29 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 11.78 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 14.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gw2x (26 of 290) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-4 (50 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-debug-4 h2o_dip01.inp -0.150643971028E+00 OK ( 4.79 sec) h2o_dip02.inp 0.149038318610E+00 OK ( 3.91 sec) h2o_dip03.inp 0.149038320325E+00 OK ( 2.95 sec) h2o_dip04.inp 0.127891724085E+00 OK ( 3.95 sec) h2o_dip05.inp 0.804631408379E-01 OK ( 6.15 sec) h2o_dip06a.inp 0.940675478698E-01 OK ( 7.58 sec) h2o_dip06.inp 0.113262966613E+00 OK ( 10.41 sec) h2o_dip07.inp 0.171286322341E+00 OK ( 4.10 sec) h2o_dip08.inp 0.150416154991E+00 OK ( 3.80 sec) h2o_dip09.inp 0.101081266711E+00 OK ( 6.84 sec) h2o_dip10.inp 0.150644266924E+00 OK ( 4.82 sec) h2o_dip11.inp 0.804659694314E-01 OK ( 10.33 sec) h2o_dip11b.inp 0.104678363910E+00 OK ( 7.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-debug-4 (37 of 290) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-5 (51 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918423 OK ( 8.69 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918418 OK ( 8.36 sec) CH3-BP-CAUCHY.inp -7.34857884918422 OK ( 8.40 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959338 OK ( 5.72 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 11.42 sec) H2O-ADMMP-OPTX.inp -16.84585714177487 OK ( 3.37 sec) O2-triplet-ADMMS.inp -31.32005439226530 OK ( 28.82 sec) MD-1.inp -8.05212222518317 OK ( 21.77 sec) H2-geo-ALL.inp -1.15560300364972 OK ( 14.06 sec) MD-2-ALL.inp -8.05318571872185 OK ( 16.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-admm-gapw (20 of 290) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-debug (52 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-stda-force h2o_f01.inp -17.04837834996804 OK ( 5.46 sec) h2o_f02.inp -17.10271326121472 OK ( 5.55 sec) h2o_f03.inp -17.00411157941167 OK ( 5.83 sec) h2o_f04.inp -17.04707451944183 OK ( 4.86 sec) h2o_f05.inp -17.24250915796105 OK ( 7.39 sec) h2o_f06.inp -17.24250915829654 OK ( 6.58 sec) h2o_f07.inp -17.23463662845555 OK ( 9.53 sec) h2o_f08a.inp -17.23033252463901 OK ( 10.02 sec) h2o_f08b.inp -17.23207360292986 OK ( 13.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-stda-force (39 of 290) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-stda (53 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212971 OK ( 13.18 sec) helium-pbe-4A.inp -5.08059541385981 OK ( 15.10 sec) helium-pbe-5A.inp -5.08297666385464 OK ( 9.54 sec) ethylene-pbe-4A.inp -26.56120428945604 OK ( 16.96 sec) furane-pbe-4A.inp -80.83277823390651 OK ( 44.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-pod (33 of 290) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-stda-force (54 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-stda water_xTB.inp 0.185374E+00 OK ( 10.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-stda (53 of 290) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-almo-strong (55 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-stda-force-3 h2o_f18.inp -16.66860019590983 OK ( 11.82 sec) h2o_f19.inp -16.67209150973559 OK ( 12.44 sec) h2o_f20.inp -16.67215317932489 OK ( 11.98 sec) h2o_f21.inp -17.01262005246203 OK ( 5.01 sec) h2o_f22.inp -17.13162782010463 OK ( 10.01 sec) h2o_f23.inp -17.19069234992667 OK ( 7.84 sec) h2o_f24.inp -17.19751728760885 OK ( 13.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-stda-force-3 (41 of 290) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-5 (56 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501134 OK ( 1.47 sec) H2O-32-xtb-ls-2.inp -46.150675466617471 OK ( 0.41 sec) H2O-32-xtb-ls-3.inp -92.315985244652239 OK ( 0.52 sec) H2O-32-xtb-ls-4.inp -92.315984055047494 OK ( 0.71 sec) H2O-32-xtb-ls-5.inp -92.315984900840121 OK ( 1.08 sec) H2O-32-xtb-ls-6.inp -92.315984055047508 OK ( 0.70 sec) H2O-32-xtb-ls-7.inp -92.315984880279274 OK ( 0.77 sec) H2O-32-xtb-ls-8.inp -92.315984903564342 OK ( 0.84 sec) H2O-xtb-tc2-1.inp -92.315984177510970 OK ( 0.77 sec) H2O-xtb-tc2-2.inp -92.315984177511268 OK ( 0.89 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.41 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.49 sec) h2o_vib.inp 1465.675518 OK ( 4.04 sec) tmol.inp -41.908538858132438 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-4 (50 of 290) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Pimd/regtest-1 (57 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 1.10 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 2.94 sec) H2O-field.inp - OK ( 7.89 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.73 sec) HF-field.inp -5.62817044142138 OK ( 1.76 sec) HF-field-gopt.inp -5.66007154677901 OK ( 0.93 sec) HF-field-debug.inp - OK ( 9.99 sec) HF-dfilter-debug.inp - OK ( 5.20 sec) HF-dfield-gopt.inp -5.66113975857425 OK ( 2.41 sec) HF-dfield.inp -5.66099020966660 OK ( 0.97 sec) HF-dfield-debug.inp - OK ( 5.38 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.22 sec) HF-loc-field-gopt.inp -5.66976248341503 OK ( 1.22 sec) HF-loc-field-debug.inp - OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-2 (48 of 290) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Pimd/regtest-2 (58 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.51 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.60 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.47 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 5.39 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.68 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.23 sec) ch2o_t07.inp 0.914433972994E+00 OK ( 0.82 sec) ch2o_t08.inp 0.924084786637E+00 OK ( 6.57 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 1.34 sec) ch3br_nonbond.inp -11.78062802267188 OK ( 0.51 sec) ch3br_atprop_nonbond.inp -11.78112949522893 OK ( 6.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-debug (52 of 290) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-pao-2 (59 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-stda-force h2o_f12.inp -5.85052842359978 OK ( 7.27 sec) h2o_f13.inp -5.76860088550339 OK ( 6.99 sec) h2o_f14.inp -5.76860088550339 OK ( 8.47 sec) h2o_f18.inp -5.77037437397448 OK ( 8.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-stda-force (54 of 290) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt-2 (60 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 1.32 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.38 sec) H2O-B3LYP-full.inp 519.822873 OK ( 9.89 sec) H2O-B3LYP-full-restart.inp - OK ( 1.32 sec) CO-PBE0.inp 519.471902 OK ( 6.25 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 17.63 sec) H2O-32-ot_solver.inp 500.422869 OK ( 21.11 sec) Ne-pbc-truncated.inp 890.773794 OK ( 5.11 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.55 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 4.35 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 5.16 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 4.93 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 24.66 sec) CH3-PBE-uks.inp 265.243341 OK ( 21.79 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 4.28 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 4.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-xastdp (25 of 290) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt-3 (61 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102490 OK ( 1.11 sec) He2H-cdft-state-1a.inp 1.594524947126 OK ( 2.08 sec) He2H-cdft-state-1b.inp 0.515235783265 OK ( 4.00 sec) He2H-cdft-state-2a.inp 1.994632273698 OK ( 3.53 sec) He2H-cdft-state-2b.inp 1.852668458858 OK ( 2.10 sec) He2H-mixed-cdft-1.inp -6.84813719552999 OK ( 1.36 sec) He2H-mixed-cdft-2.inp -7.90368523748748 OK ( 1.24 sec) He2H-mixed-cdft-3.inp -5.78009324693505 OK ( 1.11 sec) He2H-mixed-cdft-4.inp -6.73674733863984 OK ( 6.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-5 (56 of 290) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt-4 (62 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt-4 <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt-4 (62 of 290) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-stda (63 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-3 NdF3.inp -16.30904020314351 OK ( 0.27 sec) h2o_rtp.inp -5.76549019124211 OK ( 5.88 sec) h2o_emd.inp -5.76683221354591 OK ( 3.57 sec) si8_wan.inp -14.36403406802527 OK ( 2.60 sec) si_kp.inp -14.75266668155261 OK ( 5.24 sec) tmol.inp -41.90853885813243 OK ( 0.82 sec) ch2o.inp -7.84456570305607 OK ( 0.45 sec) ch2o_print.inp -7.84456570305607 OK ( 0.52 sec) ch2o_cube.inp -7.84456570305608 OK ( 1.09 sec) ch2o_dens.inp -7.84456570305606 OK ( 1.84 sec) ch2o_loc.inp -13.55045387785826 OK ( 1.63 sec) ch2o_mos.inp -7.84456570305608 OK ( 0.83 sec) si_print.inp -14.75266668154345 OK ( 5.72 sec) si_band.inp -14.75266668154345 OK ( 4.27 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.38 sec) graphite-stm.inp -7.91352193418845 OK ( 5.93 sec) si_dos.inp -14.75266668154345 OK ( 3.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-3 (49 of 290) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-p-efield (64 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-debug-5 h2o_dip12.inp 0.197550892244E+00 OK ( 2.87 sec) h2o_dip13.inp 0.149038318610E+00 OK ( 4.42 sec) h2o_dip13b.inp 0.151671831679E+00 OK ( 6.13 sec) h2o_dip13c.inp 0.168627194830E+00 OK ( 5.92 sec) h2o_dip14.inp 0.815745822932E+00 OK ( 9.37 sec) h2o_dip15.inp 0.176997002180E+00 OK ( 6.24 sec) h2o_dip15b.inp 0.153260708433E+00 OK ( 6.68 sec) h2o_dip16.inp 0.157128093462E+00 OK ( 4.19 sec) h2o_dip16b.inp 0.131279651060E+00 OK ( 7.93 sec) h2o_dip17.inp 0.105779050332E+00 OK ( 6.52 sec) h2o_dip18.inp 0.164232838906E+00 OK ( 4.15 sec) h2o_dip19.inp 0.132011222457E+00 OK ( 8.93 sec) h2o_dip20.inp 0.260620397226E+00 OK ( 3.91 sec) h2o_dip21.inp 0.176823912040E+00 OK ( 4.16 sec) h2o_dip22.inp 0.135209164224E+00 OK ( 6.11 sec) h2o_dip23.inp 0.292668779123E+00 OK ( 4.18 sec) h2o_dip24.inp 0.143427794530E+00 OK ( 6.96 sec) h2o_dip25.inp 0.149038318610E+00 OK ( 3.91 sec) h2o_dip35.inp 0.159623722231E+00 OK ( 5.00 sec) h2o_dip36.inp 0.159624169779E+00 OK ( 8.02 sec) h2o_dip37.inp 0.145842142751E+00 OK ( 8.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-debug-5 (38 of 290) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-stress (65 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716981 OK ( 12.54 sec) bn.inp -50.599959228811926 OK ( 16.34 sec) BNH2-sheet.inp -13.641848377424122 OK ( 12.27 sec) FH-chain.strong.inp -98.638850796748201 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-almo-strong (55 of 290) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-rpa (66 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-stda CH2O_none.inp 0.00245398 OK ( 11.14 sec) CH2O_s1.inp 0.00464871 OK ( 9.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-stda (63 of 290) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-kg (67 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt-force h2o_f01.inp -16.97072210462686 OK ( 9.59 sec) h2o_f02.inp -17.00582465513369 OK ( 8.52 sec) h2o_f03.inp -17.00548875416505 OK ( 7.95 sec) h2o_f04.inp -17.10679698056434 OK ( 7.68 sec) h2o_f05.inp -17.09136193487502 OK ( 10.01 sec) h2o_f06.inp -16.55487974588558 OK ( 11.28 sec) h2o_f07.inp -17.00806155854973 OK ( 12.31 sec) h2o_f08.inp -17.12526295780175 OK ( 8.19 sec) h2o_f09.inp -17.21975280563381 OK ( 11.18 sec) h2o_f10.inp -17.02954820220557 OK ( 12.18 sec) h2o_f10b.inp -17.08503047394106 OK ( 13.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt-force (43 of 290) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ec (68 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.20 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.35 sec) ch2o_lsd.inp -7.19650182424156 OK ( 2.03 sec) ch2o_smear.inp -7.19650182424154 OK ( 1.57 sec) tmol.inp -41.90853885813243 OK ( 0.61 sec) h2.inp -1.03458111733093 OK ( 0.39 sec) h2_kab.inp -0.99816595710836 OK ( 0.38 sec) h2o-md.inp -185.14802701162756 OK ( 13.09 sec) h2o_str.inp -5.76547341028038 OK ( 4.41 sec) h2o-atprop.inp -185.16704903779581 OK ( 15.82 sec) h2o-atprop0.inp -187.45499307089051 OK ( 2.52 sec) si_geo.inp -14.55678348978413 OK ( 4.35 sec) si_kp.inp -14.75431716922747 OK ( 40.33 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.13 sec) ghost.inp -1.03458109975585 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-1 (47 of 290) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ec-force (69 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.181985E+00 OK ( 7.71 sec) ch2o_t2.inp 0.243152E+00 OK ( 8.97 sec) ch2o_t3.inp 0.182932E+00 OK ( 8.63 sec) ch2o_t4.inp 0.241502E+00 OK ( 6.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt-3 (61 of 290) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-4 (70 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846817 OK ( 2.57 sec) He2-cdft-diag-1.inp -4.526329437291808 OK ( 2.80 sec) He2-cdft-diag-2.inp -4.526329530761156 OK ( 2.90 sec) He2-mixed-cdft-diag-1.inp 444.493157682009 OK ( 1.90 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 1.93 sec) He2-mixed-cdft-diag-3.inp 444.493471275987 OK ( 2.07 sec) He2-mixed-cdft-diag-5.inp 444.493471275988 OK ( 2.07 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 1.92 sec) He2-mixed-cdft-diag-7.inp 535.869873289156 OK ( 2.09 sec) He2-cdft-alphabeta-diag-1.inp -3.044689113121627 OK ( 2.59 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418265389 OK ( 2.58 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790023547 OK ( 1.98 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224519992 OK ( 15.86 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492516 OK ( 14.63 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075416235 OK ( 18.07 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550178670 OK ( 16.14 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401533 OK ( 9.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-diag (46 of 290) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-2-3 (71 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08499353869336 OK ( 13.13 sec) h2o_f12.inp -17.23314437860666 OK ( 10.81 sec) h2o_f13.inp -17.21220473019163 OK ( 14.11 sec) h2o_f14.inp -17.07269323291323 OK ( 21.79 sec) h2o_f15.inp -17.18915023364722 OK ( 7.99 sec) h2o_f16.inp -17.18920547152220 OK ( 8.75 sec) h2o_f17.inp -17.20476266432978 OK ( 8.21 sec) h2o_f18.inp -16.70951382015158 OK ( 13.25 sec) h2o_f19.inp -17.21018149300344 OK ( 16.16 sec) h2o_f20.inp -17.18911873596079 OK ( 10.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt-force-2 (44 of 290) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/DFTB/regtest-scc (72 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.84964 OK ( 7.96 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21160 OK ( 7.74 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 9.81 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.23197 OK ( 7.57 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87160 OK ( 12.20 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86884 OK ( 11.61 sec) no_pbe_uks_d_tddfpt.inp 0.28494 OK ( 9.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt-2 (60 of 290) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/DFTB/regtest-scc-2 (73 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25563824795E-01 OK ( 5.70 sec) H2O_stress_numdiag_mme.inp 7.71586254405E-02 OK ( 11.57 sec) H2_stress_num.inp -3.15708775901E+00 OK ( 9.53 sec) H2_stress_num_mme.inp -1.10003978482E+00 OK ( 11.89 sec) CH3_stress_an.inp 1.66390389744E+01 OK ( 14.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-stress (65 of 290) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hfx (74 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.18917899758710 OK ( 11.10 sec) h2o_f22.inp -17.20666199808967 OK ( 9.53 sec) h2o_f23.inp -16.71305460110765 OK ( 18.77 sec) h2o_f24.inp -17.20661694192825 OK ( 19.43 sec) h2o_f26.inp -16.75274791420368 OK ( 13.35 sec) h2o_f27.inp -16.75153365714946 OK ( 16.77 sec) h2o_f28.inp -16.73227374450241 OK ( 12.55 sec) h2o_f29.inp -17.20831564983426 OK ( 8.45 sec) h2o_f30.inp -17.20236904222964 OK ( 14.72 sec) h2o_f31.inp -17.21316685758926 OK ( 14.89 sec) h2o_f32.inp -17.20999702040442 OK ( 12.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt-force-3 (45 of 290) done in 161.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-rel (75 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385556459 OK ( 15.86 sec) H2O_H2_pbe_mp2.inp -18.317851247004970 OK ( 22.59 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682815581 OK ( 8.30 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805933111 OK ( 56.14 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711924 OK ( 8.89 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558188 OK ( 9.11 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244877 OK ( 18.06 sec) H2O_H2_pbe_grid.inp -18.324624975505881 OK ( 16.34 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387299 OK ( 7.45 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378218 OK ( 7.14 sec) H_H_given_embed.inp -0.490806789474799 OK ( 2.85 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016766169 OK ( 26.10 sec) H2O_H2_pbe_FAB.inp -18.382658543411011 OK ( 21.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-embed (32 of 290) done in 231.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ls-rtp (76 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-kg H2_MD.inp -3.154884786493120 OK ( 12.13 sec) H2_MD-2.inp -3.154887619893602 OK ( 9.70 sec) H2_MD-3.inp -2.128219182982110 OK ( 6.59 sec) H2-libxc.inp -3.045353063882906 OK ( 0.66 sec) H2-libxc-ot.inp -3.045353063674072 OK ( 2.34 sec) H2-libxc-diag.inp -3.045353063886811 OK ( 1.54 sec) geo-phase-1.inp -2.229629395218935 OK ( 16.23 sec) geo-phase-2.inp - OK ( 0.14 sec) H2_KG-1.inp -3.085715087444292 OK ( 0.73 sec) H2_KG-2.inp -3.226998208489552 OK ( 3.34 sec) H2_H2O-xcLC.inp -18.143825548681004 OK ( 1.35 sec) H2_H2O-xcLLP.inp -18.143534965542074 OK ( 1.20 sec) H2_H2O-xcPW86.inp -18.143043341041846 OK ( 1.34 sec) H2_H2O-xcPW91.inp -18.142668217740212 OK ( 1.23 sec) H2_H2O-xcT92.inp -18.143724635395113 OK ( 1.35 sec) H2_H2O_ks.inp -18.130229623675397 OK ( 3.02 sec) H2_H2O_lsks.inp -18.130225855669185 OK ( 2.35 sec) H2-none.inp -3.359679775054806 OK ( 1.98 sec) H2_H2O-vdW.inp -18.149003391709385 OK ( 1.53 sec) H2_H2O-lri.inp 0.00011458 OK ( 7.31 sec) H2_H2O-kglri.inp -18.315743027843617 OK ( 7.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-kg (67 of 290) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-admm-qps (77 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376186 OK ( 9.14 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244112 OK ( 8.51 sec) RI_RPA_CH3.inp -7.415612316029160 OK ( 11.71 sec) RI_RPA_H2O_SYRK.inp -17.145691221376175 OK ( 10.01 sec) RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 3.30 sec) RI_RPA_H2O_minimax.inp -17.145691263471385 OK ( 8.45 sec) RI_RPA_H2O_PBE0.inp -17.122863632433685 OK ( 10.13 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055667 OK ( 13.85 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745288 OK ( 5.16 sec) RI_RPA_H2O_svd.inp -17.145691221376183 OK ( 10.35 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145530117968331 OK ( 9.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-rpa (66 of 290) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/ATOM/regtest-pseudo (78 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153523 OK ( 1.37 sec) H2_H2O_ec.inp -18.464108628179229 OK ( 3.10 sec) H2_H2O_ecprim.inp -18.407102543305772 OK ( 2.50 sec) 2H2O_ecmao.inp -34.083890171069200 OK ( 10.72 sec) 2H2O_ecmao2.inp -34.443711491757341 OK ( 4.81 sec) HF_ec_dipole.inp -24.891706036835362 OK ( 5.78 sec) HF_ec_field.inp -24.890870603139497 OK ( 6.00 sec) H2O_ec_trs4.inp -17.296853080783336 OK ( 1.82 sec) N2_ec_tc2.inp -19.814762143139120 OK ( 2.48 sec) H2O_ec_sign.inp -17.296853131707270 OK ( 1.70 sec) H2O_ec_otdiag_gs.inp -17.215533866999241 OK ( 1.83 sec) H2O_ec_otdiag_atomic.inp -17.262953794245782 OK ( 1.45 sec) N2_ec.inp -19.908845246568170 OK ( 2.69 sec) H2O_ec.inp -17.262953794245828 OK ( 2.46 sec) H2_H2O_KSKGeH_AO_grad.inp 0.01991310 OK ( 8.07 sec) H2_H2O_KSKGeH_MO_grad.inp 0.02066929 OK ( 6.45 sec) H2_H2O_LSKGaH_AO_grad.inp 0.24253827 OK ( 0.98 sec) H2_H2O_LSKGaH_MO_grad.inp 0.24256217 OK ( 0.96 sec) H2_H2O_KSKGeH_AO_an.inp 1.95042985058E+02 OK ( 3.75 sec) H2_H2O_KSKGeH_MO_an.inp -9.06100773555E-01 OK ( 15.28 sec) H2_H2O_LSKGaH_AO_an.inp 1.49007996537E+02 OK ( 1.71 sec) H2_H2O_LSKGaH_MO_an.inp 1.49107834133E+02 OK ( 1.53 sec) H2O_KSH_MO_an.inp 4.50118137345E+01 OK ( 0.42 sec) H2O_KSH_AO_numdiag.inp -2.41849782125E+00 OK ( 3.16 sec) N2_ec-hfx.inp -19.815843571755931 OK ( 3.97 sec) N2_ec-hfx-admm.inp -19.843417497266717 OK ( 7.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ec (68 of 290) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-7-1 (79 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071195 OK ( 39.54 sec) ice.inp -46.31849039724641 OK ( 14.19 sec) ice2.inp -46.30633640910417 OK ( 34.44 sec) Ru_geo.inp -7.01246011516819 OK ( 21.70 sec) ef_stress1.inp - OK ( 30.80 sec) ef_stress2.inp - OK ( 4.74 sec) ef_stress3.inp - OK ( 33.97 sec) ef_stress4.inp - OK ( 4.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-5 (51 of 290) done in 190.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/SE/regtest-force-mixing (80 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860954 OK ( 2.25 sec) H2O-field-gopt-lsd.inp -16.84348812829907 OK ( 4.31 sec) H2O-field.inp -15.90320150373310 OK ( 0.60 sec) H2O-field-lsd.inp -15.92914916395201 OK ( 1.21 sec) HF-field.inp -24.70767796237105 OK ( 4.99 sec) HF-field-gopt.inp -24.70292863028878 OK ( 13.92 sec) HF-field-debug.inp - OK ( 25.07 sec) HF-dfilter-debug.inp - OK ( 14.39 sec) HF-dfield-gopt.inp -24.70417205608734 OK ( 10.31 sec) HF-dfield.inp -24.70404339826418 OK ( 5.11 sec) HF-dfield-debug.inp - OK ( 23.57 sec) HF-loc-field.inp -24.70412191165723 OK ( 5.13 sec) HF-loc-field-gopt.inp -24.72100063320891 OK ( 14.87 sec) HF-loc-field-debug.inp - OK ( 12.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-p-efield (64 of 290) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-8 (81 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ec-force N2_t01.inp -19.81197882293407 OK ( 4.93 sec) N2_t02.inp -19.81193992207441 OK ( 8.40 sec) N2_t03.inp -19.81193992208341 OK ( 9.07 sec) N2_t04.inp -19.91950764923062 OK ( 5.21 sec) N2_t05.inp -19.45601327302843 OK ( 8.92 sec) N2_t06.inp -19.89228099200125 OK ( 12.74 sec) N2_t07.inp -19.44508292698265 OK ( 4.92 sec) N2_t08.inp -19.54242231073764 OK ( 4.16 sec) N2_t08b.inp -19.54242225425624 OK ( 4.47 sec) N2_t09.inp -19.52266035514096 OK ( 6.98 sec) N2_t10.inp -19.10767135870042 OK ( 8.64 sec) N2_t11.inp -19.87201569403330 OK ( 13.73 sec) N2_t12.inp -19.87215956274967 OK ( 14.27 sec) N2_t13.inp -19.87400375270014 OK ( 11.94 sec) N2_t14.inp -19.87377227302797 OK ( 11.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ec-force (69 of 290) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ot (82 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-rel h2o-1.inp -75.93975427734379 OK ( 5.21 sec) h2o-2.inp -75.93978939364183 OK ( 5.17 sec) h2o-3.inp -75.94409355536052 OK ( 17.40 sec) h2o-4.inp -75.95928403927695 OK ( 17.71 sec) h2o-5.inp -75.51398967179551 OK ( 19.12 sec) Hg_rel.inp -19596.66535593851222 OK ( 24.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-rel (75 of 290) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-grad (83 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.82 sec) base2.inp -4.08611630192434 OK ( 4.15 sec) base3.inp -4.08519715577319 OK ( 9.15 sec) str1.inp -4.08612900850098 OK ( 8.13 sec) str2.inp -32.67544573650540 OK ( 46.32 sec) str3.inp -4.08521550626912 OK ( 40.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/DFTB/regtest-scc-2 (73 of 290) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-plus_u (84 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 4.21 sec) hcn_ts_r.inp 0.0841824083 OK ( 4.09 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.62 sec) hcn_ts_fix_e.inp -0.0641024025 OK ( 8.85 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.85 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 9.39 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 8.92 sec) hcn_md.inp -16.50121471895417 OK ( 5.83 sec) hcn_meta_coord.inp -16.65113632013801 OK ( 6.46 sec) hcn_meta_chaincoord.inp -16.64019903493685 OK ( 7.05 sec) hcn_meta_chaincoord_kind.inp -16.64019903493695 OK ( 6.86 sec) H2O_meta_pop.inp -17.15519744353467 OK ( 6.03 sec) H2O_meta_langevin.inp -17.16840570855526 OK ( 8.55 sec) Au13ico_mtd.inp -433.32355790138661 OK ( 17.63 sec) Au12_rmsd_AB_mtd.inp -397.79481882170643 OK ( 12.35 sec) Au12_rmsd_A_mtd.inp -397.77606915973900 OK ( 12.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-2-3 (71 of 290) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-3 (85 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812329219 OK ( 2.08 sec) H2O_pao_exp.inp -17.202700832968365 OK ( 10.35 sec) H2O_pao_fock.inp -17.202700809208764 OK ( 19.58 sec) H2O_pao_rotinv.inp -17.202692125238180 OK ( 46.23 sec) H2O_pao_eq_prim.inp -17.202700829854848 OK ( 0.89 sec) H2O_pao_gth.inp -17.202684748187664 OK ( 21.20 sec) H2O_pao_exp_cluster.inp -17.202700830167224 OK ( 1.23 sec) H2O_pao_exp_cluster_sp.inp -17.202701914428978 OK ( 0.91 sec) H2O_pao_exp_sp.inp -17.202700341050782 OK ( 0.86 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 21.37 sec) H2O_pao_exp_hybrid.inp -17.202700830087185 OK ( 3.69 sec) H2O_pao_fock_hybrid.inp -17.202700806801708 OK ( 6.41 sec) H2O_pao_rotinv_hybrid.inp -17.202694072017177 OK ( 16.71 sec) H2O_pao_gth_hybrid.inp -17.202681595947642 OK ( 2.33 sec) H2O_ref2.inp -17.202822380856798 OK ( 1.55 sec) H2O_pao_rotinv_restart.inp -17.202811345547278 OK ( 1.64 sec) H2O_pao_check_grad.inp - OK ( 8.43 sec) H2O_pao_mixing.inp -17.204697953018279 OK ( 11.82 sec) H2O_pao_minimal.inp -17.140031230471727 OK ( 1.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-pao-2 (59 of 290) done in 192.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ps-implicit-1-3 (86 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055980 OK ( 4.12 sec) H2O-ls-emd-ewindow.inp 0.05293807927567 OK ( 3.27 sec) H2O-ls-emd-ngs.inp -17.02550719537816 OK ( 1.57 sec) H2O-ls-rtp-bch.inp -17.08907706662020 OK ( 1.73 sec) H2O-ls-rtp.inp -17.08907732641317 OK ( 2.82 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 0.82 sec) H2O-ls-emd-scf-restart.inp -17.08906866055981 OK ( 1.23 sec) H2O-ls-emd-mcweeny.inp -17.08906866055973 OK ( 3.61 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336613 OK ( 1.38 sec) emd-KG.inp -18.11820168769548 OK ( 2.82 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 2.33 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 2.38 sec) H2O-ls-emd-mixing.inp -17.08894042536649 OK ( 7.03 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816964 OK ( 53.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ls-rtp (76 of 290) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ps-implicit-2-2 (87 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.27 sec) ch2o-2.inp -5.75087368892706 OK ( 0.13 sec) ch2o-3.inp -5.75463060809440 OK ( 0.43 sec) H+.inp 0.23499952945092 OK ( 0.83 sec) ch2o-4.inp -5.75087369849491 OK ( 0.52 sec) ch2o-5.inp -5.75463063389098 OK ( 1.25 sec) ch2o.inp -5.75087391751536 OK ( 0.08 sec) ch2o-r.inp -5.75087391754637 OK ( 0.11 sec) ch2o-p.inp -5.75087391754637 OK ( 0.16 sec) co.inp -5.04980895105759 OK ( 0.07 sec) h2o-1.inp -130.55701160134771 OK ( 4.37 sec) h2o-2.inp -130.54671457542989 OK ( 2.89 sec) h2o-3.inp -130.53135445145841 OK ( 3.35 sec) h2o-4.inp -130.55701202522678 OK ( 3.83 sec) h2o.inp -130.41378131485675 OK ( 2.15 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 2.29 sec) ch2o-ot1.inp -5.75817760657271 OK ( 0.39 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.25 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.25 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.18 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.23 sec) h2o-5.inp -130.55701160134771 OK ( 4.15 sec) test-lsd.inp -5.75878702495213 OK ( 0.95 sec) fa_atprop.inp -5.75463073188987 OK ( 0.31 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.12 sec) h2o_atprop.inp -130.55609411129322 OK ( 11.57 sec) h2o_md.inp -130.43511524968486 OK ( 7.44 sec) h2o_emd.inp -4.06522754234820 OK ( 3.05 sec) h2o_rtp.inp -4.06552855730936 OK ( 1.24 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.56 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 2.13 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 2.14 sec) h2o_disp1.inp -130.41378131485675 OK ( 1.89 sec) h2o_disp2.inp -130.75835613183949 OK ( 2.32 sec) h2o_disp3.inp -130.76542984866680 OK ( 9.80 sec) h2o-6.inp -131.25337252595827 OK ( 10.11 sec) h2o-7.inp -131.26536755467666 OK ( 9.97 sec) h2o-atprop1.inp -130.77763634728402 OK ( 11.76 sec) h2o-atprop2.inp -131.68099550861831 OK ( 11.76 sec) h2o-atprop3.inp -131.33465894123020 OK ( 7.12 sec) c_kp1.inp -13.76936383448729 OK ( 10.40 sec) c_kp2.inp -13.76786043591554 OK ( 9.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/DFTB/regtest-scc (72 of 290) done in 175.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-rtp-3 (88 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 1.24 sec) H2O-6.inp -17.14603641519600 OK ( 0.44 sec) H2-geo-1.inp -0.58531808516629 OK ( 0.93 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.64 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.62 sec) H2-geo-4.inp -1.09108573600833 OK ( 6.66 sec) H2-geo-5.inp -1.15154865140325 OK ( 13.15 sec) Cu.inp -64.51883502594852 OK ( 1.33 sec) H2O-debug-1.inp -8.12084591824420 OK ( 2.79 sec) H2O-debug-2.inp -16.00183627257292 OK ( 1.36 sec) H2O-debug-3.inp -15.74262975093194 OK ( 1.01 sec) H2O-debug-4.inp -15.74262975093195 OK ( 1.27 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 5.47 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 13.81 sec) H2O-debug-7.inp -34.01122049555045 OK ( 12.14 sec) C2H4-meta.inp -14.34735860769571 OK ( 1.01 sec) test-pdb.inp -115.77996962516337 OK ( 3.02 sec) H2O+SC.inp - OK ( 2.66 sec) spin_restraint.inp -4.63868802468589 OK ( 2.96 sec) H2O-meta_g.inp -17.16168353866057 OK ( 4.45 sec) H2O-meta_hydro.inp -77.65379785769203 OK ( 4.96 sec) H2O-7.inp -17.14737299451046 OK ( 1.74 sec) H2O_wavelet_free.inp -16.59417144640717 OK ( 1.54 sec) H2O_wavelet_free2.inp -16.58217277110944 OK ( 1.51 sec) H2O_wavelet_XZ.inp -16.58705134722982 OK ( 1.24 sec) NO2-EFG-1.inp 0.2895206349781176E+00 OK ( 0.95 sec) H2O-8.inp -16.99998002342145 OK ( 1.13 sec) H2O-9.inp -17.16151288984377 OK ( 7.14 sec) H.inp -0.40345508311902 OK ( 0.90 sec) basis_none_1.inp -17.10569678759908 OK ( 12.61 sec) basis_none_2.inp -17.11076726695884 OK ( 9.78 sec) cell-1.inp -21.0495583581 OK ( 0.85 sec) cell-2.inp -21.0496558677 OK ( 0.73 sec) He3_multi_ddapc.inp -7.33496693779903 OK ( 1.43 sec) N.inp -9.66927782045849 OK ( 0.68 sec) N_notfixedMM.inp -9.66080047890001 OK ( 0.69 sec) h2o-otdiag.inp -17.09951347030651 OK ( 2.42 sec) h2o-diag.inp -16.10105776251689 OK ( 0.42 sec) h2o-diag-sub.inp -17.10796281427773 OK ( 0.87 sec) h2o-otdiag-lsd.inp -12.43939517338386 OK ( 2.52 sec) H2O-extpot.inp -17.140002715569015 OK ( 6.12 sec) H-extpot.inp 0.367583149161543 OK ( 2.78 sec) H2O-analytic_vee.inp -17.165089831918660 OK ( 8.57 sec) H2O-read_cube.inp -17.165069594404663 OK ( 2.81 sec) 2H2O_meta_welltemp.inp -34.16302155139746 OK ( 2.98 sec) ND3_meta_welltemp.inp -11.80921591725154 OK ( 1.31 sec) H2O-gapw.inp -17.13880431623735 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-4 (70 of 290) done in 191.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-pao-1 (89 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089171 OK ( 2.37 sec) H2O-hfx-2.inp -75.88215405089171 OK ( 2.60 sec) H2O-hfx-3.inp -75.90339016479427 OK ( 2.47 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 6.86 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 7.28 sec) H2O_pw.inp -3.7204188635 OK ( 3.46 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.71 sec) H2O_pw_b.inp -1.9046706475 OK ( 3.16 sec) 4H2O-disk.inp -301.75610704462434 OK ( 8.03 sec) 4H2O-mix-disk-ram.inp -301.75610704462457 OK ( 8.29 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462451 OK ( 19.72 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 16.70 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 11.37 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 11.16 sec) H2O-hfx-atprop.inp -16.95511512921415 OK ( 2.14 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 11.09 sec) H2O-hfx-ls-rtp.inp -16.83980778496807 OK ( 5.19 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496808 OK ( 5.30 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 10.19 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 13.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hfx (74 of 290) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-1 (90 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886793 OK ( 20.64 sec) H2O_mixed_periodic_planar.inp -17.23057683721450 OK ( 24.48 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192380 OK ( 13.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ps-implicit-2-2 (87 of 290) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ps-implicit-2-1 (91 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 16.25 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 14.20 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739782 OK ( 2.34 sec) Ar_spatial_dep_dielec.inp -33.08869360710987 OK ( 8.88 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 31.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ps-implicit-1-3 (86 of 290) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-as-1 (92 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083295859 OK ( 11.90 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083158591 OK ( 35.37 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 2.76 sec) H2O-ADMMS.inp -16.85334183947310 OK ( 3.90 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905323 OK ( 29.67 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257229 OK ( 39.42 sec) O2-triplett-ADMMS.inp -31.21968910721376 OK ( 7.41 sec) H2O-ADMMS-OPTX.inp -16.85655784132828 OK ( 3.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-admm-qps (77 of 290) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-12 (93 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 2.06 sec) H2O-rks-otcg.inp 0.00810424619680 OK ( 2.92 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 2.40 sec) H2O-uks-otcg.inp 0.00708256745202 OK ( 4.15 sec) H2O-rks-diag-mulliken.inp 0.04016461029712 OK ( 2.40 sec) H2O-rks-otcg-mulliken.inp 0.04016161495711 OK ( 5.54 sec) H2O-uks-diag-mulliken.inp 0.04340509184236 OK ( 2.62 sec) H2O-uks-otcg-mulliken.inp 0.04340807378216 OK ( 7.52 sec) H2O-rks-diag-lowdin.inp 0.07674874415138 OK ( 1.08 sec) H2O-rks-otcg-lowdin.inp 0.07674870925125 OK ( 0.44 sec) H2O-uks-diag-lowdin.inp 0.08364867485442 OK ( 1.64 sec) H2O-uks-otcg-lowdin.inp 0.08365011953191 OK ( 1.81 sec) H2O-rks-u_ramping.inp 0.04016157904645 OK ( 6.63 sec) H2O-uks-u_ramping.inp 0.04016672558815 OK ( 11.07 sec) H2O-rks-u_ramping_reset.inp 0.04016030369818 OK ( 9.05 sec) H2O-uks-u_ramping_reset.inp 0.04016518518945 OK ( 14.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-plus_u (84 of 290) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-rpa (94 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 97.24 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 20.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/SE/regtest-force-mixing (80 of 290) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nmr-uks-1 (95 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.44 sec) C2H4.inp -13.40449179131761 OK ( 2.00 sec) He2_ddapc_constraint.inp -5.12409717641071 OK ( 2.62 sec) He2_ddapc_constraint-2.inp -45.93908356432673 OK ( 2.32 sec) He2_ddapc_constraint-3.inp -6.83736408175882 OK ( 3.11 sec) He2_none.inp -5.14307655580283 OK ( 1.35 sec) He2_none_full_all.inp -5.14633419449012 OK ( 2.85 sec) He2_none_full_single.inp -5.14635296460525 OK ( 2.56 sec) He2_none_full_inverse.inp -5.14635321458379 OK ( 2.51 sec) He2_lumos.inp - OK ( 7.02 sec) H2O-geo-ot-evals.inp -16.79779859561348 OK ( 1.09 sec) H2O-geo-ot-mols.inp -33.56384349082021 OK ( 2.10 sec) H2O-geo-ot-pdos.inp -17.11010057083335 OK ( 3.45 sec) H2O-geo-pdos.inp -17.11090886162134 OK ( 3.20 sec) H2O-geo-pdos_comp.inp -17.11090886166299 OK ( 5.36 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083335 OK ( 6.00 sec) H2O-geo-pdos_comp_list.inp -17.11090886166299 OK ( 4.80 sec) H2O-geo-ot-lumo-all.inp -17.08951226957505 OK ( 3.85 sec) sic_ddapc_rt.inp -13.49756236389326 OK ( 1.40 sec) He2_ddapc_constraint-4.inp -5.11306984458334 OK ( 2.45 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 12.38 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 6.86 sec) sic_energy.inp -16.68885651353143 OK ( 0.55 sec) C2H4-elf.inp -13.40989428421623 OK ( 1.46 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.27 sec) He_a_xz.inp -2.79892418663782 OK ( 0.21 sec) He_a_yz.inp -2.79892418663782 OK ( 0.23 sec) He_a_xy.inp -2.79892418663782 OK ( 0.23 sec) He_a_x.inp -2.79892988624903 OK ( 0.23 sec) He_a_y.inp -2.79892988624903 OK ( 0.29 sec) He_a_z.inp -2.79892988624903 OK ( 0.28 sec) H2O-geo-dos-1.inp -17.11090886164503 OK ( 3.04 sec) H2O-geo-dos-2.inp -17.11090886164503 OK ( 3.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ot (82 of 290) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-libxc (96 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227636 OK ( 19.40 sec) C-HF-q4-semi.inp 7.4532330555 OK ( 16.87 sec) C-rsPBE-q4-semi.inp 7.3738760363 OK ( 19.07 sec) C-rsPBE-q4-num.inp 7.3738760108 OK ( 4.57 sec) C-rsPBE-q4-num-herm.inp 7.3738760066 OK ( 3.84 sec) H-B3LYP-q1.inp 2.5428634559 OK ( 17.63 sec) O-B97-q6.inp 30.4819187968 OK ( 17.31 sec) O-PBE0-q6.inp 2038.8602485433 OK ( 12.44 sec) O_KG.inp 0.9385716530E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.09 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.45 sec) C_nlcc_3.inp 21.5232942740 OK ( 7.09 sec) C_nlcc_4.inp 1463.2540437394 OK ( 23.78 sec) upf1.inp -5.352864657647 OK ( 0.75 sec) upf2.inp -5.363886120382 OK ( 0.63 sec) ecp1.inp -5.362932801635 OK ( 0.09 sec) ecp2.inp -5.362932801635 OK ( 0.09 sec) ecp3.inp -14.882766372377 OK ( 0.11 sec) C_basis1.inp -37.747721651890 OK ( 0.19 sec) C_basis2.inp -37.728835366125 OK ( 0.07 sec) C_basis3.inp -13.923782735900 OK ( 0.30 sec) C_grb.inp -5.360945665362 OK ( 0.75 sec) C_grb2.inp -5.360945665362 OK ( 0.57 sec) Li_NLCC.inp 0.5527955347 OK ( 2.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/ATOM/regtest-pseudo (78 of 290) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest-3-2 (97 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.69 sec) H+.TI.inp 0.01842623370778 OK ( 0.76 sec) He2H-.inp -0.64219584509881 OK ( 0.51 sec) H+-bloechl.inp 0.01842328533384 OK ( 0.41 sec) He2H-bloechl-md.inp -0.53855807719476 OK ( 0.70 sec) He2H-bloechl.inp -0.33998448719886 OK ( 0.53 sec) H2O-bloechl.inp -17.15579833528773 OK ( 2.55 sec) H2O-bloechl-Spl.inp -17.15578542650509 OK ( 2.51 sec) H2O-bloechl-restraint.inp -17.14839328266444 OK ( 2.95 sec) CN.inp 0.751382 OK ( 0.49 sec) rsgrid-dist-1.inp -1.71460241033636 OK ( 3.01 sec) 2H2O_bsse.inp -0.000221 OK ( 1.40 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.79 sec) 3H2O_bsse.inp -1.271011 OK ( 2.79 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.69 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.42 sec) H2O-langevin-1.inp -17.14549194468291 OK ( 1.21 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 0.70 sec) H2O-ref-1.inp -17.14023455320298 OK ( 1.32 sec) H2O-ref-2.inp -17.14023455845740 OK ( 0.81 sec) H2O-ata.inp -17.14619644944913 OK ( 0.90 sec) CN-lowdin.inp 1.000000 OK ( 0.51 sec) H-ROKS.inp -0.47437344093798 OK ( 0.74 sec) N-ROKS.inp -9.72861898224371 OK ( 0.93 sec) O2-ROKS.inp -31.86289250218325 OK ( 3.18 sec) H+solv1.inp -0.10460403923653 OK ( 1.89 sec) H2O-solv.inp -14.76967241543251 OK ( 2.44 sec) H2O-solv2.inp -14.76967241543250 OK ( 2.15 sec) H2O-xc_none.inp -13.34544293762802 OK ( 1.44 sec) dynamics.inp -15.53408184303506 OK ( 0.45 sec) CH3OH.inp - OK ( 0.60 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 1.97 sec) rsgrid-dist-3.inp -16.47649111001123 OK ( 2.09 sec) dynamics-2.inp -17.19699427513620 OK ( 1.99 sec) ghost_overlap.inp -17.10554013359491 OK ( 1.58 sec) ghost_overlap_vdw.inp -17.10561530430224 OK ( 1.53 sec) NO2-mulliken.inp 1.000000 OK ( 2.66 sec) NO2-lowdin.inp 1.000000 OK ( 2.62 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053505 OK ( 0.84 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242800 OK ( 5.91 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577857 OK ( 13.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-3 (85 of 290) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gw-cubic (98 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.13 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.99 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.21 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.91 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.95 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.12 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.40 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.24 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.12 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.40 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.43 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.89 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.12 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.86 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.78 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.81 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.13 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.04 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.41 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.03 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.33 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.17 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.27 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.00 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.06 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.91 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.89 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.09 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.24 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.30 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.37 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.48 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.34 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.26 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.27 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.61 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.36 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.55 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.70 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.79 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 8.84 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.75 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.75 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.53 sec) UO2-4x4x4-core-shell-debug.inp 0.000013525153 OK ( 2.77 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.50 sec) UO2-4x4x4-autofit.inp -948.240950200025964 OK ( 1.74 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.19 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.33 sec) UO2-2x2x2-coord-0.inp -77.461096471996413 OK ( 0.20 sec) UO2-2x2x2-coord-1.inp -77.461096471996399 OK ( 0.20 sec) UO2-2x2x2-coord-2.inp -77.461096471996399 OK ( 0.28 sec) UO2-2x2x2-coord-3.inp -77.461096471996399 OK ( 0.21 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420373 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-7-1 (79 of 290) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-xc (99 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973031038738 OK ( 14.09 sec) H2O_grad_gpw.inp -16.990049503294752 OK ( 12.97 sec) H2_H2_no_freeHFX.inp -2.307710999246905 OK ( 6.38 sec) O2_dyn.inp -31.519148246527106 OK ( 7.76 sec) O2_dyn_mme.inp 0.50585576 OK ( 12.64 sec) CH_dyn_screen.inp -5.700358024874197 OK ( 11.13 sec) MOM_MP2_geoopt.inp -13.969926282898921 OK ( 10.65 sec) H2O_MD_mme.inp -17.056807598425298 OK ( 20.26 sec) H2_MP2_debug.inp -1.146241031776843 OK ( 17.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-grad (83 of 290) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-almo-2 (100 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 49.37 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 47.76 sec) w512_pint_nose.inp 9.5780711530210105 OK ( 4.39 sec) w512_pint_gle.inp -3.5646497002022701 OK ( 4.91 sec) w512_pint_pile.inp 3.1079980573529387 OK ( 7.32 sec) w512_pint_piglet.inp 218.99114652708658 OK ( 40.68 sec) w512_pint_qtb_fp0.inp 3.1097152626527489 OK ( 7.51 sec) w512_pint_qtb_fp1.inp 3.1102704018032430 OK ( 8.10 sec) w512_pint_qtb_fp1-1.restart 3.1548759203859973 OK ( 8.60 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.55 sec) he32_density.inp -2.1415575929544185E-005 OK ( 6.79 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 29.52 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 10.38 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 27.26 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 25.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Pimd/regtest-2 (58 of 290) done in 305.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest-2-2 (101 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916433 OK ( 1.13 sec) H2_pao_exp.inp -1.160920889695207 OK ( 11.87 sec) H2_pao_fock.inp -1.160920879048194 OK ( 9.88 sec) H2_pao_rotinv.inp -1.160920882475778 OK ( 3.54 sec) H2_pao_gth.inp -1.160920853947249 OK ( 6.96 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 5.21 sec) H2_pao_exp_checkgrad.inp - OK ( 1.97 sec) H2_pao_fock_checkgrad.inp - OK ( 3.08 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.99 sec) H2_pao_gth_checkgrad.inp - OK ( 6.42 sec) H2_pao_fock_checkforces.inp - OK ( 3.94 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.91 sec) H2O_hybrid_ML.inp -17.187378917465260 OK ( 1.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-pao-1 (89 of 290) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-kp-1 (102 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.17 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629502E-002 OK ( 0.24 sec) h2o_pint_qs_nve.inp -17.137404051037052 OK ( 11.30 sec) h2o_pint_qs_nose.inp -17.129537082566621 OK ( 10.33 sec) h2o_pint_qs_nose_restart.inp -17.129536882619863 OK ( 10.32 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.17 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.13 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.13 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.12 sec) he32_only.inp -2.1415575929544185E-005 OK ( 53.38 sec) he32_only_restart.inp -1.4377236656991902E-005 OK ( 51.42 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 50.49 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 49.37 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 47.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Pimd/regtest-1 (57 of 290) done in 326.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-kp-2 (103 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205328940 OK ( 0.27 sec) H2O-qmmm-gauss-1.inp -16.70851092184132 OK ( 5.41 sec) H2O-qmmm-gauss-2.inp -16.86188849951851 OK ( 0.69 sec) H2O-qmmm-gauss-3.inp -16.83342020737121 OK ( 0.87 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.80 sec) H2O-qmmm-gauss-5.inp -16.86188849951850 OK ( 0.64 sec) H2O-qmmm-gauss-6.inp -16.78375982393304 OK ( 0.68 sec) H2O-qmmm-gauss-7.inp -16.89896479548538 OK ( 0.72 sec) H2O-qmmm-gauss-8.inp -16.87501328403041 OK ( 0.73 sec) H2O-qmmm-gauss-9.inp -16.69361998788292 OK ( 0.62 sec) H2O-qmmm-gauss-10.inp -16.76034008277385 OK ( 0.42 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.03 sec) H2O-qmmm-gauss-12.inp -16.85836829399368 OK ( 0.64 sec) H2O-qmmm-gauss-13.inp -16.67363982385491 OK ( 1.46 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.33 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.13 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.72 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.28 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.47 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.22 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.23 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134873 OK ( 13.56 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620361092 OK ( 20.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-1 (90 of 290) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gapw-1 (104 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 0.51 sec) si8_broy_stm.inp -30.92831595126405 OK ( 3.78 sec) si8_broy_wc.inp 1902.3467500000 OK ( 3.08 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 3.33 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 3.38 sec) si8_broy_dav_t300.inp -30.97124289407361 OK ( 4.83 sec) si8_broy_dav_t300_r.inp -31.06536104796896 OK ( 6.31 sec) si8_broy_dav_t5000_r.inp -31.15851463956517 OK ( 4.42 sec) si8_broy_dav_t300_lsd.inp -30.97300207097195 OK ( 8.77 sec) si8_broy_std_md.inp -31.06548770703508 OK ( 12.29 sec) si8_broy_dav_md.inp -31.07283550686820 OK ( 11.95 sec) si8_broy_davsparse_md.inp -31.06607603274056 OK ( 10.62 sec) si8_broy_ch.inp -30.95911274385513 OK ( 8.52 sec) mao_1.inp -34.30168601758700 OK ( 9.98 sec) mao_2.inp -34.30168601758708 OK ( 9.10 sec) mao_3.inp -34.30168601758687 OK ( 10.24 sec) mao_4.inp -16.76483187199723 OK ( 11.19 sec) mao_5.inp -17.15424637321077 OK ( 3.01 sec) local_energy.inp -34.30165995965525 OK ( 3.75 sec) local_stress.inp -31.06560242697213 OK ( 16.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-8 (81 of 290) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hfx-wfn-fitting (105 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718459 OK ( 4.50 sec) wfn_mix_1.inp -16.04727317022505 OK ( 1.96 sec) wfn_mix_2.inp -17.19408422718460 OK ( 8.23 sec) wfn_mix_loc-0.inp -17.18852591875705 OK ( 6.58 sec) wfn_mix_loc-1.inp -16.86459883778861 OK ( 3.27 sec) wfn_mix_loc_mark-0.inp -17.18852591875706 OK ( 6.34 sec) wfn_mix_loc_mark-1.inp -16.75084004876615 OK ( 2.29 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 6.31 sec) H2O-delta-01.inp -16.81088193411486 OK ( 13.43 sec) H2O-delta-02.inp -17.17819891050900 OK ( 5.81 sec) H2O-delta-03.inp -16.81088185881686 OK ( 13.62 sec) H2O-delta-04.inp -17.17819854564586 OK ( 6.56 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 4.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-rtp-3 (88 of 290) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-lvlshift (106 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672849 OK ( 28.59 sec) H2plus2_implicit_md.inp -0.480570779548885 OK ( 19.70 sec) Hplus_dbl_cstr_md.inp -0.240556884153806 OK ( 10.22 sec) H2O_dbl_cstr_otcg.inp -17.21985837788629 OK ( 13.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ps-implicit-2-1 (91 of 290) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gapw (107 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 0.96 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.04 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.11 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.11 sec) water_massive.inp -0.643671130284E+01 OK ( 1.42 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.17 sec) acn-3.inp - OK ( 0.85 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.13 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.14 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.18 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.14 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.77 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.45 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.54 sec) test_pair.inp -0.138093943980071 OK ( 0.06 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 0.99 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.28 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.00 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 0.99 sec) H2O-constr_1_ext.inp -0.215250233164E-04 OK ( 0.15 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.11 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.41 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.46 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.04 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.01 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.98 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.91 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 2.19 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.96 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.89 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.18 sec) interface.inp -0.582242994901E+00 OK ( 0.34 sec) interface-2.inp - OK ( 0.15 sec) mfi_geo.inp 0.1229559807 OK ( 0.77 sec) mfi_geo2.inp 0.0119785072 OK ( 1.27 sec) mfi_geo3.inp 0.0000039863 OK ( 1.86 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.82 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.98 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.98 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.97 sec) argon_opt_cell.inp -0.1961398159 OK ( 8.60 sec) argon_opt_cell_ks.inp -0.1951726132 OK ( 6.39 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.36 sec) Si_tersoff.inp -4.9278652447 OK ( 3.04 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.58 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.59 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.14 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.17 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-12 (93 of 290) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/SE/regtest (108 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743431 OK ( 2.29 sec) H2O-3.inp -23.374149178307931 OK ( 8.39 sec) N3-rp_colvar.inp -270.215634431172816 OK ( 10.91 sec) Periclase.inp -44.998481897024931 OK ( 3.42 sec) Periclase_2.inp -42.823082275746856 OK ( 7.11 sec) H2O-MNDO-KDSOd.inp -351.37908064005416 OK ( 2.82 sec) LM-KSDO.inp -5270.28169316246931 OK ( 6.09 sec) LM-KSDO-D.inp -5270.37710158082427 OK ( 7.70 sec) SiO2.inp -2190.75485675937261 OK ( 12.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest-3-2 (97 of 290) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hfx-periodic (109 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681085E+03 OK ( 6.17 sec) O2-UKS-NMR-2.inp 0.681487E+03 OK ( 7.10 sec) O2-UKS-NMR-3.inp 0.681319E+03 OK ( 6.99 sec) O2-UKS-NMR-4.inp 0.714190E+03 OK ( 2.90 sec) O2-UKS-NMR-5.inp 0.681472E+03 OK ( 6.93 sec) O2-UKS-NMR-6.inp 0.681487E+03 OK ( 7.97 sec) O2-UKS-NMR-7.inp 0.681278E+03 OK ( 7.42 sec) O2-UKS-NMR-8.inp 0.681487E+03 OK ( 7.11 sec) O2-UKS-NMR-9.inp 0.681337E+03 OK ( 6.85 sec) O2-UKS-NMR-10.inp 0.681529E+03 OK ( 7.66 sec) O2-UKS-NMR-11.inp 0.681487E+03 OK ( 7.48 sec) O2-UKS-NMR-12.inp 0.683736E+03 OK ( 6.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nmr-uks-1 (95 of 290) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt-stda (110 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246446 OK ( 2.61 sec) ZrF2-PM6.inp -986.05934590947732 OK ( 0.68 sec) Hg_cat.inp -17.60873200000000 OK ( 0.08 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 ( 0.29 sec) FeC.inp -545.05816363206509 OK ( 0.24 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.23 sec) FeH_7cat.inp -144.32569270051388 OK ( 0.27 sec) FeH_8cat.inp -46.77363824958211 OK ( 0.36 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.04 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348173 OK ( 3.15 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488246446 OK ( 2.94 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.30 sec) c2h5cl.inp -567.95662868872739 OK ( 12.34 sec) sio2.inp -655.26147156431989 OK ( 3.90 sec) stp1.inp -1789.84713338782331 OK ( 0.22 sec) stp2.inp -1866.80999960501254 OK ( 0.47 sec) stp3.inp -1830.57737362865259 OK ( 0.31 sec) stp4.inp -1855.59205973407529 OK ( 0.20 sec) stp6.inp -1789.84713338782649 OK ( 0.19 sec) scan_zn_1w_cp2k.inp -282.31129947389405 OK ( 2.70 sec) zn_1w_debug.inp -329.29454943702848 OK ( 10.51 sec) H2O-32.inp -10178.11028409496066 OK ( 6.25 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.32 sec) 2h2o_disp1.inp -649.05174548613741 OK ( 0.20 sec) 2h2o_disp2.inp -649.05174548613741 OK ( 0.18 sec) 2h2o_disp3.inp -649.14047694571298 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest-2-2 (101 of 290) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-opt (111 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376183 OK ( 9.56 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244115 OK ( 7.90 sec) RI_RPA_CH3.inp -7.415612316029161 OK ( 10.88 sec) RI_RPA_H2O_SYRK.inp -17.145691135520423 OK ( 8.66 sec) RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 3.96 sec) RI_RPA_H2O_minimax.inp -17.145691263471392 OK ( 10.10 sec) RI_RPA_H2O_PBE0.inp -17.122863632433706 OK ( 11.48 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055724 OK ( 13.08 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745263 OK ( 4.45 sec) RI_RPA_H2O_svd.inp -17.145691221376179 OK ( 9.36 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145530117968327 OK ( 8.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-rpa (94 of 290) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nmr-6 (112 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.04 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.03 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.04 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.04 sec) 1H2_PBE.inp -1.15888443195058 OK ( 15.43 sec) 3H2_PBE.inp -0.79527067237622 OK ( 23.49 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 14.59 sec) 3H2_PBEsol.inp -0.77570074529878 OK ( 22.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-xc (99 of 290) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-1 (113 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 5.53 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 5.95 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 7.07 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 7.70 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 12.05 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005372157 OK ( 8.00 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644227863 OK ( 6.63 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 11.48 sec) G0W0_OH_PBE.inp 11.80 OK ( 11.89 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.27 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 12.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gw-cubic (98 of 290) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gapw-4 (114 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223698 OK ( 9.48 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 9.65 sec) c2h2-gpw-off.inp -12.47387109223699 OK ( 9.70 sec) c2h2-gpw-off.inp 0.261219 OK ( 8.94 sec) c2h2-gpw-reduce.inp -12.47387109223698 OK ( 9.06 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 8.76 sec) c2h2-gpw-restore.inp -12.47387109223698 OK ( 8.74 sec) c2h2-gpw-restore.inp 0.261219 OK ( 9.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-lvlshift (106 of 290) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/MC/regtest (115 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581141 OK ( 5.00 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470401 OK ( 4.26 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455456 OK ( 3.83 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474714 OK ( 8.22 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581138 OK ( 4.56 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446074746 OK ( 10.53 sec) H2O-hybrid-cam-lda0.inp -76.47215215214936 OK ( 3.78 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455846 OK ( 8.12 sec) H2O-tpssx_libxc.inp -33.88300963208587 OK ( 2.98 sec) diamond_br89_libxc_uks.inp -11.06630465114326 OK ( 23.94 sec) diamond_br89_libxc.inp -11.06581270880654 OK ( 15.98 sec) H2O-tpss_lsd.inp -34.34060245665992 OK ( 8.87 sec) H2O-old_interface.inp -76.34479499905675 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-libxc (96 of 290) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-mp2 (116 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gapw-1 CO.inp -110.24233125201638 OK ( 0.47 sec) CO_xastphh.inp -100.25171072116871 OK ( 0.79 sec) CO_xastphh_r.inp -90.51322995242394 OK ( 1.62 sec) CO_xastpfh.inp -79.09997117400279 OK ( 1.56 sec) CH3SH_xastpfh_overlap.inp -430.51912534155207 OK ( 17.85 sec) CH3SH_xastpfh_list.inp -430.51907934798322 OK ( 5.16 sec) c8_pmix_gapw_all.inp -302.63376739633452 OK ( 7.91 sec) c8_pmix_gapw_all_xashh.inp -297.77088288761462 OK ( 6.25 sec) c8_broy_gapw_all.inp -303.76231051465908 OK ( 2.01 sec) c8_broy_gapw_all_xashh.inp -296.95066303779458 OK ( 16.00 sec) CO_xastpfh_gsot.inp -79.09997113686592 OK ( 2.93 sec) CO_xastpflex.inp -104.77564814878924 OK ( 7.30 sec) CO_xastpflex_c0.3l0.7.inp -96.35025195246433 OK ( 1.06 sec) CO_xastpflex_c0.3.inp -96.24333752598670 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gapw-1 (104 of 290) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dft-vdw-corr-3 (117 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414042 OK ( 0.73 sec) H2O-gapw-all.inp -75.88129901177533 OK ( 1.01 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.39 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.41 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.41 sec) H2O-gapwxc-gth.inp -17.16421780562357 OK ( 1.73 sec) H2S-gapw.inp -11.26886317831873 OK ( 0.90 sec) HF_gapw_all_LB.inp -98.78814781395073 OK ( 0.77 sec) OF_gapw_all_lsd_LB.inp -174.10093735008724 OK ( 2.36 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.48 sec) He2-all.inp -5.00398521082517 OK ( 0.76 sec) He2-all-md.inp -5.02915069972228 OK ( 4.16 sec) H2O-gapw-gth-pvh.inp -17.16034506414043 OK ( 0.85 sec) H2O-gapw-all_noortho.inp -75.88145710711743 OK ( 1.58 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.62 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.69 sec) Be_GAPW.inp -14.78558413889506 OK ( 0.47 sec) Na_atom.inp -154.80563563671498 OK ( 4.01 sec) h2o_dist.inp -17.10541211310301 OK ( 2.03 sec) H2S-gapw-gop.inp -11.25667348799601 OK ( 1.94 sec) H2S-gapw-ot.inp -11.03318649928479 OK ( 0.78 sec) H2S-gapw-gop-ot.inp -11.25777225805371 OK ( 2.08 sec) xrd.inp - OK ( 1.34 sec) HF_gapw_TPSS.inp -100.48684877580990 OK ( 38.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gapw (107 of 290) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-admm-4 (118 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947359 OK ( 4.01 sec) h2_gapw_2-2.inp 4.08762365 OK ( 3.80 sec) h2_gapw_2-3.inp -1.12703481947359 OK ( 4.30 sec) h2_gapw_2-3.inp 6.34129968 OK ( 3.87 sec) h2_gapw_2-4.inp -1.12703481947359 OK ( 4.55 sec) h2_gapw_2-4.inp 10.57997133 OK ( 4.37 sec) h2_gapw_pp_2-2.inp -1.12609343153656 OK ( 3.56 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 3.68 sec) h2_gapw_pp_2-3.inp -1.12609343153656 OK ( 3.66 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 4.18 sec) h2_gapw_pp_2-4.inp -1.12609343153656 OK ( 4.98 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 4.53 sec) h2_gpw_pp_2-2.inp -1.12622646044782 OK ( 3.58 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 3.14 sec) h2_gpw_pp_2-3.inp -1.12622646044782 OK ( 3.77 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 3.89 sec) h2_gpw_pp_2-4.inp -1.12622646044782 OK ( 4.33 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 4.26 sec) h2o_gapw_2-2.inp -76.01197041050627 OK ( 5.09 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 4.83 sec) ch2_gapw_2-3.inp -38.91914381184233 OK ( 7.70 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 8.16 sec) ch2_gapw_pp_2-3.inp -6.51646227467139 OK ( 8.66 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 9.02 sec) ch2_gpw_pp_2-3.inp -6.51682932586245 OK ( 8.81 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 7.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-as-1 (92 of 290) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-1-4 (119 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649567525 OK ( 4.27 sec) almo-no-deloc.inp -137.557304847844080 OK ( 3.86 sec) s-almo-no-deloc.inp -376.101217035250670 OK ( 8.94 sec) s-almo-no-deloc-odd-ne.inp -115.255611340437454 OK ( 9.55 sec) FH-chain.inp -98.108319996508783 OK ( 4.45 sec) ion-pair.inp -115.006279639494721 OK ( 38.84 sec) LiF.inp -127.539319485671214 OK ( 17.00 sec) zero-electron-frag.inp -98.728605260076478 OK ( 7.58 sec) matrix-iterate.inp -127.379124535159903 OK ( 20.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-almo-2 (100 of 290) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hfx-ri (120 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501115 OK ( 3.18 sec) H2O-trunc-auto.inp -75.99943504501110 OK ( 3.67 sec) H2O-coul-0.inp -76.02314790926961 OK ( 2.30 sec) H2O-trunc-auto-md.inp -0.752385976689E+02 OK ( 5.02 sec) CH3-trunc-auto.inp -39.13005531260318 OK ( 3.66 sec) CH3-trunc-1.inp -39.36116309710874 OK ( 4.78 sec) CH3-trunc-auto-md.inp -0.387264302037E+02 OK ( 8.61 sec) CH3-coul-0.inp -39.39910229689136 OK ( 4.20 sec) h2o-respa.inp -76.02310918722974 OK ( 18.49 sec) h2o-respa_restart.inp -76.02267217094430 OK ( 12.31 sec) H2O-id-auto.inp -88.00800458675097 OK ( 2.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hfx-periodic (109 of 290) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-almo-md (121 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 5.24 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 13.25 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 3.70 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.30 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.24 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.86 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 5.92 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 2.96 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 4.43 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 4.20 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.82 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 3.90 sec) water_xTB.inp 0.185374E+00 OK ( 8.46 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 9.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt-stda (110 of 290) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest-2-1 (122 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877432 OK ( 13.12 sec) RI_MP2_H2O_MME.inp -17.054236987683797 OK ( 3.97 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834585 OK ( 8.96 sec) RI_MP2_CH3.inp -7.284101370683139 OK ( 6.13 sec) RI_MP2_CH3_auto.inp -7.283986189880403 OK ( 5.91 sec) RI_MP2_H2O_svd.inp -17.049485626823422 OK ( 5.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-mp2 (116 of 290) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-lrigpw-2 (123 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.75 sec) mol.inp -0.713831957463E+02 OK ( 22.72 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.24 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.21 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.03 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.06 sec) water_3_fdbg.inp -348.94150458005095 OK ( 1.23 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 1.25 sec) water_3_full.inp -12.8190719912 OK ( 0.70 sec) water_3_full_num.inp -12.8190719693 OK ( 0.77 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 4.20 sec) water_3_walls.inp -0.127764135533E+02 OK ( 4.08 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.60 sec) zwitt.inp -0.336338875788E+02 OK ( 3.31 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 8.70 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 8.56 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 8.84 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 9.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/SE/regtest (108 of 290) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-pao-4 (124 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.78 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.65 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.51 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.58 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.85 sec) no-gapw-1.inp 0.158644E+04 OK ( 5.37 sec) no-gapw-2.inp 0.131706E+05 OK ( 2.17 sec) no-gapw-3.inp 0.131911E+05 OK ( 3.12 sec) no-gapw-4.inp 0.320768E+03 OK ( 4.51 sec) no-gapw-5.inp 0.163502E+05 OK ( 1.71 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.87 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.54 sec) no-gapw-1-distributed.inp 0.163462E+04 OK ( 4.80 sec) no-gapw-1-replicated.inp 0.163462E+04 OK ( 4.59 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.27 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.93 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.48 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.30 sec) no-gapw-gpw-1.inp 0.161859E+04 OK ( 1.42 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.55 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.88 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nmr-6 (112 of 290) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest-3-4 (125 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071326 OK ( 15.33 sec) CH3-PBE0.inp -7.36936246287975 OK ( 9.70 sec) CH3-PBE0_TC.inp -7.35880126707151 OK ( 27.78 sec) CH4-HSE06.inp -8.07752172778789 OK ( 9.57 sec) CH4-HSE06_2.inp -8.07752172778788 OK ( 9.89 sec) CH4-HSE06_TC_2.inp -8.07752172778790 OK ( 17.62 sec) CH4-rsLDA.inp -8.48091146595431 OK ( 12.13 sec) CH4-PBE0.inp -8.07859057522757 OK ( 6.54 sec) CH4-PBE0_TC.inp -8.06493647354305 OK ( 17.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hfx-wfn-fitting (105 of 290) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-pol (126 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-kp-1 c_1.inp -45.10384660417730 OK ( 11.01 sec) c_2.inp -45.68042106170540 OK ( 24.76 sec) c_3.inp -45.66762356227684 OK ( 14.88 sec) c_4.inp -45.66762356227687 OK ( 14.06 sec) c_5.inp -46.02680478900020 OK ( 8.00 sec) c_6.inp -45.65758013574263 OK ( 8.06 sec) c_gapw.inp -302.06260708591537 OK ( 18.27 sec) c_gapwxc.inp -45.66746891470729 OK ( 16.03 sec) cn_1.inp -49.27303752712844 OK ( 17.53 sec) c_dos.inp -45.65703654036592 OK ( 16.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-kp-1 (102 of 290) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nmr-4 (127 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gapw-4 CO.inp -111.98853660284686 OK ( 0.98 sec) CO_xastpxfh.inp -92.34078808086264 OK ( 1.98 sec) CO_xastpxfh_locall.inp -92.76703520816096 OK ( 3.07 sec) CO_xastpxfh_150Ry.inp -92.84739365620358 OK ( 3.96 sec) CO_xastpxfh_pdos.inp -92.34078808086265 OK ( 2.67 sec) H2O_gpw.inp -17.10774257570833 OK ( 3.25 sec) Ne-BP.inp -128.04346037104068 OK ( 1.93 sec) H2O_gpw_full_gapw.inp -17.10774257570828 OK ( 3.10 sec) H2O_Onopaw.inp -17.10774257570871 OK ( 3.12 sec) H2O_allnopaw.inp -16.14000416633704 OK ( 12.20 sec) H2O_Hnopaw_pp.inp -14.67461500143283 OK ( 0.33 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.40 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.40 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.45 sec) H2O_Onopaw_gop.inp -17.10699808931153 OK ( 2.68 sec) Fe.inp -1169.32261586004665 OK ( 0.60 sec) H2O_constant_extpot_GAPW.inp -17.15693243216046 OK ( 4.31 sec) H2O_uniform_efield_GAPW.inp -17.15696477358607 OK ( 7.58 sec) O2_xas_beta_spin.inp -20.79715367779680 OK ( 5.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gapw-4 (114 of 290) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gw (128 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.95 sec) MC_QS_restart.inp -51.34909000 OK ( 3.50 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.37 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.32 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.77 sec) canonical.inp 0.55333815 OK ( 0.15 sec) canonical_bias.inp 0.38566238 OK ( 0.60 sec) virial.inp -.723498E+03 OK ( 0.60 sec) hmc.inp -2.49775342 OK ( 20.48 sec) MC_QS_cluster.inp -123.50714373283505 OK ( 34.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/MC/regtest (115 of 290) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ps-implicit-1-1 (129 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543689 OK ( 0.52 sec) geo_opt_cg_2pnt.inp -35.282422123859696 OK ( 0.55 sec) geo_opt_cg_fit.inp -35.282422125840036 OK ( 1.05 sec) geo_opt_cg_gold.inp -35.282422125930857 OK ( 0.99 sec) geo_opt_lbfgs.inp -35.282422125160871 OK ( 0.29 sec) cell_opt_direct_bfgs.inp -35.644084205321619 OK ( 0.81 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340675 OK ( 1.01 sec) cell_opt_direct_cg_gold.inp -35.644084195146725 OK ( 2.74 sec) cell_opt_direct_lbfgs.inp -35.644084204224612 OK ( 0.52 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653784 OK ( 3.01 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084166294867 OK ( 1.90 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203936366 OK ( 4.47 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084205328070 OK ( 3.75 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084197301453 OK ( 1.70 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 0.71 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241986 OK ( 0.71 sec) cs_geo_opt_cg_fit.inp -34.165775838192303 OK ( 1.63 sec) cs_geo_opt_cg_gold.inp -34.165775835825720 OK ( 1.36 sec) cs_geo_opt_lbfgs.inp -34.165775670048305 OK ( 0.29 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233455 OK ( 0.78 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049020 OK ( 0.86 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869391409 OK ( 3.16 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212135 OK ( 0.41 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767918 OK ( 1.58 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395309110556 OK ( 1.09 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859433657 OK ( 2.42 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395864192844 OK ( 1.74 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395787764437 OK ( 1.24 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266583 OK ( 0.57 sec) cell_sym_cubic.inp -129.122479140809105 OK ( 3.10 sec) cell_sym_hexagonal.inp -129.052065326343012 OK ( 2.91 sec) cell_sym_monoclinic.inp -129.286370263196346 OK ( 3.36 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702810990 OK ( 3.32 sec) cell_sym_none.inp -129.286370239447820 OK ( 3.38 sec) cell_sym_orthorhombic.inp -129.286369453124934 OK ( 2.86 sec) cell_sym_rhombohedral.inp -129.034371050820994 OK ( 2.39 sec) cell_sym_tetragonal_ab.inp -129.236924485426016 OK ( 2.89 sec) cell_sym_tetragonal_ac.inp -129.221951284496555 OK ( 2.82 sec) cell_sym_tetragonal_bc.inp -129.123186086831339 OK ( 2.64 sec) cell_sym_tetragonal.inp -129.236924500169778 OK ( 2.74 sec) cell_sym_triclinic.inp -129.286370317640092 OK ( 3.26 sec) cell_opt_constraint_none.inp -1210.562919201336626 OK ( 2.03 sec) cell_opt_constraint_xy.inp -1210.460826328573603 OK ( 2.16 sec) cell_opt_constraint_z.inp -1210.524637046882845 OK ( 1.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-opt (111 of 290) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nmr-1 (130 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273358 OK ( 0.04 sec) c2h4.inp -311.78373390456755 OK ( 0.05 sec) ch2o.inp -475.58698781898659 OK ( 0.09 sec) ch4.inp -180.05471494670991 OK ( 0.05 sec) ch4-restart.inp -180.05471494670985 OK ( 0.03 sec) h2o.inp -348.56201315272011 OK ( 0.21 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.28 sec) h2op.inp -325.35457974557704 OK ( 0.09 sec) hcn.inp -346.49686119222844 OK ( 0.05 sec) hf.inp -499.98506659307861 OK ( 0.28 sec) nh4.inp -256.98965446201572 OK ( 0.13 sec) st.inp -2068.33296097919128 OK ( 0.84 sec) ch4-ot.inp -180.05385433112968 OK ( 0.24 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 5.32 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.49 sec) NO2-ROKS.inp -746.41195758854030 OK ( 0.35 sec) hf_z.inp -499.28113628477740 OK ( 0.26 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.75 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.06 sec) b2h6_pm6.inp -191.26932146375501 OK ( 0.24 sec) ch2o_pm6.inp -440.23051289700743 OK ( 0.21 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.20 sec) md.inp -233.396761017508425 OK ( 3.35 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.38 sec) hcl.inp -279.22122951626676 OK ( 3.52 sec) hcl_ot.inp -279.22471953349395 OK ( 10.80 sec) hcl_z.inp -279.21403016786417 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest-2-1 (122 of 290) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ot-1 (131 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.02 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 6.52 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 2.15 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.72 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.16 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345769 OK ( 3.55 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.96 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 6.62 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621757 OK ( 3.75 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.68 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.35 sec) multipole_ch_dip.dbg_st.inp 0.000000013957 OK ( 2.26 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036252 OK ( 1.13 sec) multipole_ch_qu.dbg_st.inp 0.000000051381 OK ( 1.18 sec) multipole_charge.dbg_st.inp 0.000000001739 OK ( 0.23 sec) multipole_dip_qu.dbg_st.inp 0.000000032579 OK ( 1.14 sec) multipole_dipole.dbg_st.inp 0.000000010655 OK ( 1.75 sec) multipole_quadrupole.dbg_st.inp 0.000000057911 OK ( 2.46 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.25 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.07 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.92 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.89 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.37 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.34 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.19 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.60 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.84 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-1-4 (119 of 290) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-15 (132 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 5.05 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825145 OK ( 4.17 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541389 OK ( 4.36 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825144 OK ( 4.45 sec) MD-1.inp -8.09070010111084 OK ( 17.41 sec) MD-2_OT.inp -8.08815690728743 OK ( 17.86 sec) MD-2_no_OT.inp -8.08817594713594 OK ( 19.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-admm-4 (118 of 290) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest (133 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005873 OK ( 6.08 sec) H2_dist_0.9_pao.inp -1.153696829899654 OK ( 7.03 sec) H2_dist_1.2_pao.inp -1.105593015895886 OK ( 5.77 sec) H2_dist_0.9_GP.inp -1.153605590904168 OK ( 1.03 sec) H2_dist_0.9_NN.inp -1.153602373734185 OK ( 3.09 sec) H2_dist_0.9_LAZY.inp -1.153510619359160 OK ( 0.76 sec) H2_GP_pot_checkforces.inp - OK ( 4.92 sec) H2_GP_overlap_checkforces.inp - OK ( 4.65 sec) H2_GP_r12_checkforces.inp - OK ( 4.94 sec) H2_LAZY_checkforces.inp - OK ( 5.01 sec) H2_NN_r12_checkforces.inp - OK ( 7.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-pao-4 (124 of 290) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dft-vdw-corr-2 (134 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903293 OK ( 6.79 sec) argon06.inp -85.18920856558481 OK ( 3.60 sec) argon07.inp -85.02497817793920 OK ( 9.82 sec) argon08.inp -85.02306261372533 OK ( 9.59 sec) argon09.inp -85.02787775598854 OK ( 4.85 sec) argon10.inp -85.02786470427104 OK ( 5.19 sec) argon11.inp -84.67837136855218 OK ( 9.21 sec) argon12.inp -84.67843111945311 OK ( 11.86 sec) argon13.inp -84.81673425603746 OK ( 5.94 sec) argon14.inp -84.69943317947241 OK ( 3.20 sec) argon-beef.inp -42.46387625350555 OK ( 11.87 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.48 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.02 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.68 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dft-vdw-corr-3 (117 of 290) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-epr-1 (135 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668823056 OK ( 7.20 sec) Al2O3.inp -202.455703790513553 OK ( 5.87 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.92 sec) Co_complex.inp -134.129933981846989 OK ( 2.05 sec) N3_rp_md.inp -270.165560049589772 OK ( 11.17 sec) N3_dp_md.inp -270.165693708850768 OK ( 12.46 sec) N3_rp_dp_md.inp -270.165612978411730 OK ( 12.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest-3-4 (125 of 290) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-lrigpw (136 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359914 OK ( 13.54 sec) almo-md-full-x-then-scf.inp -136.986095054991750 OK ( 20.05 sec) almo-md-no-aspc.inp -136.473484272129667 OK ( 7.26 sec) xalmo-scf-md.inp -136.705599283542284 OK ( 14.14 sec) almo-md.inp -136.622582484212330 OK ( 8.24 sec) almo-md-wannier.inp -136.473478973446618 OK ( 5.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-almo-md (121 of 290) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-5 (137 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395059 OK ( 0.74 sec) NO2_lsd.inp -41.80953286582597 OK ( 2.18 sec) Ar-2.inp -21.04944231395059 OK ( 0.57 sec) Ar-3.inp -21.04610871679242 OK ( 0.57 sec) H2O_tddfpt.inp - OK ( 9.53 sec) H2O-tddfpt-saop.inp -17.25120086999118 OK ( 29.28 sec) Ar-4.inp -21.02354170107190 OK ( 1.15 sec) Ar-5.inp -20.99356122928005 OK ( 0.64 sec) pyridine.inp -57.88808976772813 OK ( 1.35 sec) Ar-12.inp -20.98454527375587 OK ( 0.21 sec) Ar-6.inp -63.10192148105191 OK ( 0.35 sec) Ar-7.inp -63.10192148105189 OK ( 0.40 sec) Ar-8.inp -63.10192148105189 OK ( 0.37 sec) Ar-9.inp -63.29915444324034 OK ( 0.70 sec) Ar-10.inp -63.29916456439327 OK ( 0.66 sec) Ar-11.inp -63.29916456439328 OK ( 0.69 sec) Ar-13.inp -21.19887770475346 OK ( 1.79 sec) K2.inp -0.37652979317666 OK ( 1.26 sec) H2.inp -1.06345574964568 OK ( 0.30 sec) H2O-geoopt.inp -17.15265559026890 OK ( 1.41 sec) H2O-fixed.inp -17.15247383327702 OK ( 1.54 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.53 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.45 sec) H2-inpp.inp - OK ( 0.43 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.43 sec) core_pp_1.inp -17.06757316686475 OK ( 0.31 sec) core_pp_2.inp -16.52445511182576 OK ( 0.50 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.06 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.47 sec) Ar-fine-1.inp -21.10344502369164 OK ( 0.30 sec) H2O-none.inp -17.64549062000259 OK ( 0.27 sec) H2O-noheader.inp -17.64549062000259 OK ( 0.24 sec) h4.t1.inp -2.09271001057907 OK ( 0.36 sec) h4.t2.inp -1.16908577343929 OK ( 0.54 sec) h4.t3.inp -2.02728809228922 OK ( 0.50 sec) h4.t4.inp 2.20545334174385 OK ( 0.47 sec) h4.t5.inp -2.09271001057907 OK ( 0.44 sec) h2.t1.inp -1.13667556232085 OK ( 4.39 sec) h2.t2.inp -1.13667556232085 OK ( 4.63 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 21.12 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.72 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.94 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.73 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.77 sec) Ne_debug.inp -34.33457110264324 OK ( 2.80 sec) ghost_md.inp 0.00000000000000 OK ( 1.82 sec) hf.inp -19.51410572398633 OK ( 0.21 sec) He_PBE.inp -1.14398524502663 OK ( 0.92 sec) h2q.inp -0.76162210587785 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-1 (113 of 290) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-3 (138 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.74 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.52 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.99 sec) o2-gapw-uks-1.inp 0.754575E+03 OK ( 6.33 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.81 sec) c2h2_list-1.inp 0.287950E+03 OK ( 4.21 sec) no_list-1.inp 0.539191E+03 OK ( 5.10 sec) h2o-no2-selected-states-1.inp 0.431547E+03 OK ( 5.31 sec) h2o-no2-selected-states-2.inp 0.323211E+03 OK ( 6.89 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.42 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.98 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.75 sec) o2-gapw-uks-restart-1.inp 0.754530E+03 OK ( 7.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nmr-4 (127 of 290) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-6 (139 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600292352021 OK ( 11.16 sec) 2H2O_dpa_2.inp -34.38595415765896 OK ( 11.49 sec) 2H2O_dpa_3.inp -34.38555818023122 OK ( 13.40 sec) 2H2O_dpa_4.inp -34.32111656236513 OK ( 9.28 sec) 2H2O_dpa_5.inp -34.38555800212153 OK ( 16.28 sec) 2H2O_dpa_6.inp -34.32111664390630 OK ( 13.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-lrigpw-2 (123 of 290) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hybrid-4 (140 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.11 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 20.35 sec) deca_cg.inp -0.710872118265616 OK ( 0.54 sec) deca_sc.inp -0.252779471272460 OK ( 0.96 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.07 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.10 sec) nacl_cg.inp -160.303854183949881 OK ( 3.42 sec) nacl_sc.inp -160.303854183861347 OK ( 5.44 sec) quartz_cg.inp 0.110910625643E+02 OK ( 16.36 sec) quartz_sc.inp 0.110910625668E+02 OK ( 16.10 sec) flibe.inp -0.117512040363E+01 OK ( 0.18 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.05 sec) fli_small3.inp -0.204261021617205 OK ( 0.05 sec) KCl.inp -24.179348645557038 OK ( 5.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-pol (126 of 290) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mom-2 (141 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.46 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.31 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.34 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.47 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.29 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.40 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.36 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.43 sec) fixed_points.inp 17.200199874623511 OK ( 0.02 sec) mtd_test0.inp -0.752844452886E-02 OK ( 6.55 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 6.17 sec) mtd_test0_cuthill.inp -0.876148634885E-02 OK ( 6.38 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 6.44 sec) mtd_test0_cuthillslow.inp -0.980794744889E-02 OK ( 6.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-15 (132 of 290) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hfx-block (142 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725433938 OK ( 6.01 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265901 OK ( 7.37 sec) Ar_mixed_cuboidal.inp -21.07447022552328 OK ( 15.78 sec) Ar_mixed_cylindrical.inp -21.07447169544876 OK ( 15.65 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 1.66 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467314 OK ( 1.60 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 4.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ps-implicit-1-1 (129 of 290) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ps-implicit-1-2 (143 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524359494 OK ( 2.87 sec) H2O-hfx-identity.inp -75.70775582875739 OK ( 4.20 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303462644 OK ( 16.75 sec) H2O-hybrid-b3lyp.inp -76.15358900493959 OK ( 1.39 sec) CH-hfx-ri-mo.inp -37.91967383839868 OK ( 0.94 sec) CH-hfx-ri-rho.inp -38.26006228327573 OK ( 18.64 sec) CH3-ADMM.inp -7.36918928538396 OK ( 7.18 sec) CH3-hfx-converged.inp -7.21317273074357 OK ( 20.49 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949196860 OK ( 36.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hfx-ri (120 of 290) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-slab (144 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest H2O-MNDO.inp -351.41062851273358 OK ( 0.06 sec) c2h4.inp -311.78373390456755 OK ( 0.09 sec) ch2o.inp -475.58698781898772 OK ( 0.17 sec) ch4.inp -180.05471494670991 OK ( 0.07 sec) ch4-restart.inp -180.05471494670985 OK ( 0.03 sec) h2o.inp -348.56201315272023 OK ( 0.29 sec) h2o_lsd.inp -348.56201315083564 OK ( 0.33 sec) h2op.inp -325.35457974557704 OK ( 0.09 sec) hcn.inp -346.49686119222844 OK ( 0.09 sec) hf.inp -499.98506659307856 OK ( 0.28 sec) nh4.inp -256.98965446201635 OK ( 0.10 sec) st.inp -2068.33296094877460 OK ( 0.94 sec) ch4-ot.inp -180.05385433112994 OK ( 0.26 sec) h2o_lsd-ot.inp -348.56201309940337 OK ( 5.54 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509739 OK ( 0.33 sec) NO2-ROKS.inp -746.41195754911882 OK ( 0.30 sec) c2h4_rm1.inp -306.76506723638971 OK ( 0.04 sec) h2op_2.inp -329.25843414144367 OK ( 0.90 sec) h2po4.inp -2630.34613336843086 OK ( 2.99 sec) geom.inp -5484.98115383718505 OK ( 5.63 sec) b2h6_pm6.inp -191.26932146375540 OK ( 0.18 sec) ch2o_pm6.inp -440.23051289700845 OK ( 0.21 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.19 sec) H2O-MNDOD.inp -351.41062850631914 OK ( 0.27 sec) hcl.inp -277.98253318495540 OK ( 0.06 sec) brcl.inp -421.70439235613463 OK ( 0.09 sec) sih_x.inp -96.26092844300443 OK ( 0.07 sec) sih_y.inp -96.26092844300443 OK ( 0.06 sec) tio.inp -349.24954119989474 OK ( 0.06 sec) tio_noheader.inp -349.24954119989474 OK ( 0.14 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.07 sec) H2O-MNDO-si-nc.inp -351.41062851273358 OK ( 0.05 sec) h2o_gks.inp -312.50238362395925 OK ( 0.06 sec) h2o_gks_p.inp -312.50255232279244 OK ( 1.38 sec) h2o_gks_e.inp -312.28506268669634 OK ( 1.02 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.55 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.60 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.66 sec) dimer_atprop.inp -697.08211512089929 OK ( 0.96 sec) h2o_vib.inp 1922.908930 OK ( 4.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest (133 of 290) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-admm-1 (145 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564381 OK ( 4.47 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855635 OK ( 5.82 sec) evGW_H2O_PBE.inp -17.052437673836078 OK ( 7.03 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859592642 OK ( 8.06 sec) evGW_OH_PBE.inp -16.414920515694895 OK ( 9.74 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185043661 OK ( 4.23 sec) G0W0_H2O_PBE_periodic.inp -17.144843116450936 OK ( 10.74 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 2.74 sec) evGW_OH_PBE_svd.inp -16.414920515706335 OK ( 9.23 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.112474185082720 OK ( 4.98 sec) scGW0_H2O_PBE.inp -17.118441200805599 OK ( 6.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gw (128 of 290) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-5 (146 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 3.53 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.93 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.67 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 3.43 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.81 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.46 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.48 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 3.17 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.93 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 3.45 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 3.13 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.36 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 3.01 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 3.10 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 12.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nmr-1 (130 of 290) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-admm-3 (147 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.128170E-02 OK ( 8.42 sec) NO2-EPR-2.inp -0.142773E-02 OK ( 10.76 sec) NO2-EPR-3.inp -0.166564E-02 OK ( 9.07 sec) NO2-EPR-keys-1.inp -0.130768E-02 OK ( 8.43 sec) H2Om.inp -75.90112324269242 OK ( 7.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-epr-1 (135 of 290) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-kind (148 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ot-1 H2O.inp -17.13993294347305 OK ( 1.38 sec) H2O-print.inp -17.13993294347304 OK ( 3.54 sec) H2O-OT-1.inp -17.13993288711858 OK ( 1.57 sec) H2O-OT-2.inp -17.13993271169253 OK ( 1.32 sec) H2O-OT-3.inp -17.14010565296124 OK ( 4.87 sec) H2O-OT-4.inp -17.13983663796186 OK ( 0.77 sec) H2O-OT-5.inp -17.14028120016572 OK ( 0.49 sec) H2O-OT-6.inp -17.14023441038940 OK ( 2.53 sec) H2-1.inp -0.81434928939889 OK ( 1.50 sec) H2-2.inp -0.80551808334122 OK ( 1.24 sec) H2-3.inp -0.81893458480540 OK ( 1.70 sec) Ar-14.inp -20.95260103651542 OK ( 0.28 sec) Ar-15.inp -20.94915328744440 OK ( 0.41 sec) Ar-16.inp -20.95260103651541 OK ( 0.34 sec) Ar-17.inp -20.94915310647809 OK ( 0.35 sec) Ar-18.inp -20.95260103651542 OK ( 0.32 sec) Ar-19.inp -20.94915329488926 OK ( 0.36 sec) Ar-20.inp -20.95260103651542 OK ( 0.37 sec) Ar-21.inp -20.94915329581158 OK ( 0.52 sec) H2O-7.inp -16.61131960956055 OK ( 0.42 sec) H2O-8.inp -16.81098263922691 OK ( 1.46 sec) H2O-9.inp -16.81101028393629 OK ( 0.85 sec) H2O-10.inp -16.81101154661028 OK ( 1.05 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 2.42 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 1.77 sec) H2O-OT-ASPC-3.inp -17.13994199189048 OK ( 2.46 sec) H2O-OT-ASPC-4.inp -17.13994198373829 OK ( 2.58 sec) H2O-OT-ASPC-5.inp -17.13993068768175 OK ( 1.37 sec) H2O-OT-ASPC-6.inp -17.13941008477992 OK ( 1.32 sec) H2O-bs_input.inp -17.13993294347304 OK ( 1.30 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 2.59 sec) H2O-broyden-2.inp -17.16049547936390 OK ( 2.65 sec) H2O-inverse_up.inp -17.14017488222628 OK ( 2.24 sec) H2O-magnetic.inp 0.00000000 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ot-1 (131 of 290) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gapw-3 (149 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-3 NdF3.inp -16.30904020314351 OK ( 0.27 sec) h2o_rtp.inp -5.76549019124211 OK ( 5.52 sec) h2o_emd.inp -5.76683221354591 OK ( 3.07 sec) si8_wan.inp -14.36403406802527 OK ( 2.15 sec) si_kp.inp -14.75266668155261 OK ( 4.26 sec) tmol.inp -41.90853885813243 OK ( 0.81 sec) ch2o.inp -7.84456570305607 OK ( 0.28 sec) ch2o_print.inp -7.84456570305607 OK ( 0.32 sec) ch2o_cube.inp -7.84456570305608 OK ( 1.05 sec) ch2o_dens.inp -7.84456570305606 OK ( 1.42 sec) ch2o_loc.inp -13.55045387785825 OK ( 1.17 sec) ch2o_mos.inp -7.84456570305608 OK ( 0.65 sec) si_print.inp -14.75266668154345 OK ( 4.65 sec) si_band.inp -14.75266668154345 OK ( 4.01 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.28 sec) graphite-stm.inp -7.91352193418845 OK ( 5.71 sec) si_dos.inp -14.75266668154345 OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-3 (138 of 290) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dm-ls-scf-3 (150 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 38.76 sec) Ar_2.inp -1055.79170847234809 OK ( 3.15 sec) Ar_3.inp -1055.30526447110992 OK ( 3.00 sec) Al_1_4.inp -8.27931596571898 OK ( 27.86 sec) H_sym.inp - OK ( 1.28 sec) cc1.inp -45.64761389790405 OK ( 33.52 sec) cc2.inp -46.03625569798456 OK ( 34.84 sec) C_bs.inp -11.26359819446579 OK ( 3.04 sec) C_band1.inp -45.08915810850810 OK ( 11.18 sec) C_band2.inp -45.08915810850812 OK ( 11.38 sec) C_band3.inp -45.08903830921214 OK ( 16.13 sec) ccn1.inp 12.8456 OK ( 10.08 sec) ccn2.inp 12.8456 OK ( 15.71 sec) ccn3.inp 3.7586 OK ( 6.16 sec) ccn4.inp 3.7586 OK ( 8.44 sec) cc2_lri.inp -55.63725191059411 OK ( 21.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-kp-2 (103 of 290) done in 256.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ps-implicit-2-3 (151 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.04 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.90 sec) dftd3_t6.inp -84.2986351038 OK ( 4.04 sec) dftd3_t7.inp -84.2986244998 OK ( 4.53 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.22 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.29 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.36 sec) dftd3_t11.inp -84.2986400085 OK ( 3.77 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.44 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.67 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.71 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.77 sec) dftd3_t16.inp -2.42360772712E-02 OK ( 2.44 sec) argon-vdW-DF1.inp -85.04054534692067 OK ( 1.44 sec) argon-vdW-DF2.inp -85.20254545254816 OK ( 1.51 sec) argon-vdW-DF-cx.inp -84.54205188165712 OK ( 1.45 sec) argon-vdW-DF1-C09.inp -84.50117957603224 OK ( 1.45 sec) argon-vdW-DF-optB88.inp -84.83650261177321 OK ( 2.57 sec) argon-vdW-DF-optPBE.inp -84.83934531955796 OK ( 2.47 sec) argon-vdW-DF2-b86r.inp -84.62927314675834 OK ( 1.49 sec) argon-vdW-DF-cx0p.inp -42.30332492815187 OK ( 6.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dft-vdw-corr-2 (134 of 290) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-almo-1 (152 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731284005 OK ( 10.59 sec) H2_tz2p_lri_diag.inp -1.05776908391570 OK ( 3.40 sec) H2_tz2p_lri_ot.inp -1.10263848158178 OK ( 3.04 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.98 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.88 sec) O2_debug_ints.inp - OK ( 4.27 sec) H2O_lri_stress.inp -17.14960221355801 OK ( 3.01 sec) H2O_lri_inv_autoselect.inp -17.14529622380751 OK ( 1.34 sec) H2O_lri_shg.inp -10.25090613732517 OK ( 1.79 sec) H2O_lri_molopt.inp -17.16069004532823 OK ( 12.13 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-lrigpw (136 of 290) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-admm-2 (153 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797545 OK ( 6.57 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 7.79 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209009 OK ( 9.45 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 1.90 sec) Ar_neumann.inp -21.07453252008566 OK ( 20.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ps-implicit-1-2 (143 of 290) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-admm-dm (154 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568154569 OK ( 8.74 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939353581143 OK ( 8.66 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211842868138 OK ( 11.18 sec) h2o_pbe0_admm-none_t1.inp -16.96838171290686 OK ( 8.19 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134031959951 OK ( 11.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mom-2 (141 of 290) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-5-vib (155 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gapw-3 CO.inp -113.27555193628898 OK ( 2.94 sec) CO_xastpxhh.inp -103.60211898341197 OK ( 7.67 sec) CO_xastpval.inp -113.27555193676130 OK ( 0.68 sec) CO_xastpxhh_loclist.inp -89.94440214386044 OK ( 2.03 sec) CO_xes_core1homo0.inp -112.77416154443766 OK ( 4.46 sec) CO_xes_core0.5.inp -103.51266887220305 OK ( 8.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gapw-3 (149 of 290) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ot-2 (156 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 2.11 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.37 sec) JAC_distr.inp -0.123353543684E+03 OK ( 23.06 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.45 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.12 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.39 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.54 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.53 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.80 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.27 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.16 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.74 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.71 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.70 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.09 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.02 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.09 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.05 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.04 sec) cubane_15.inp 0.1143720633 OK ( 0.51 sec) cubane_0.inp 0.1143720633 OK ( 0.52 sec) cf_genpot_debug.inp - OK ( 0.27 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.90 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.09 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.70 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.12 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.11 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.09 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.61 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.63 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.66 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.58 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-6 (139 of 290) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-7-2 (157 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287975 OK ( 7.27 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287975 OK ( 6.96 sec) CH3-BP-NONE.inp -7.36784986947976 OK ( 7.06 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172732 OK ( 8.29 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702645 OK ( 5.43 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343349239 OK ( 8.08 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 7.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-admm-1 (145 of 290) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sparsity (158 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.60 sec) CH4-PBE0_TC.inp -7.94392207395014 OK ( 6.19 sec) CH3-PBE0_TC.inp -7.34351803811805 OK ( 6.44 sec) CH3-PBE0_TC_LRC.inp -7.35848767039027 OK ( 13.19 sec) CH4-PBE0_TC_LRC.inp -7.96099821193464 OK ( 10.01 sec) farming-1.inp - OK ( 13.70 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853284 OK ( 1.81 sec) Ne-periodic-shortrange.inp -772.98184640121042 OK ( 12.31 sec) wB97X-V.inp -1.11098988553847 OK ( 3.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hybrid-4 (140 of 290) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-polar (159 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 21.57 sec) JAC_us.inp -0.123302841454E+03 OK ( 22.36 sec) JAC_gen.inp -0.125331681881E+03 OK ( 22.86 sec) arginine.inp 0.109450724370E+00 OK ( 0.33 sec) arginine0.inp 0.115267385339E+00 OK ( 0.28 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.26 sec) water_reord.inp 0.183700943310E-02 OK ( 1.05 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.38 sec) liquid.inp -0.857747949868E+02 OK ( 2.11 sec) wat125.inp -0.201482786158E+01 OK ( 0.68 sec) wat125_Tanneal.inp 125.766658 OK ( 0.68 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.75 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.70 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.15 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.12 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.46 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.87 sec) acn-2.inp - OK ( 1.12 sec) H2OFe-5_75-2.inp - OK ( 1.00 sec) I3.inp 0.130398739829E+02 OK ( 0.23 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-5 (137 of 290) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest-4 (160 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-kind ch2o_1.inp -22.56644338703051 OK ( 0.67 sec) ch2o_2.inp -22.56644338703040 OK ( 0.64 sec) ch2o_3.inp -59.93603129436759 OK ( 0.61 sec) ch2o_4.inp -59.93603129436774 OK ( 0.61 sec) ch2o_5.inp -22.56644338703041 OK ( 0.63 sec) ch2o_6.inp -59.93603129436778 OK ( 0.68 sec) ch2o_7.inp -22.56644338703041 OK ( 0.65 sec) ch2o_8.inp -22.56644338703052 OK ( 0.64 sec) ch2o_9.inp -22.56644338703040 OK ( 0.63 sec) H2_upf.inp -1.13501864848651 OK ( 7.90 sec) H2O_upf.inp -17.11482286207018 OK ( 12.61 sec) CH2O_upf.inp -22.74200363024696 OK ( 17.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-kind (148 of 290) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nonortho (161 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198516 OK ( 5.18 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522757 OK ( 4.61 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105874 OK ( 5.16 sec) CH4-BP-CAUCHY.inp -8.07859057522756 OK ( 4.81 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105874 OK ( 5.14 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 5.53 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003345589 OK ( 5.53 sec) admm_dbcsr_thread_dist.inp -217.92581915044988 OK ( 14.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-admm-3 (147 of 290) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hybrid-3 (162 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134669 OK ( 22.89 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041634 OK ( 13.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ps-implicit-2-3 (151 of 290) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-almo-trustr (163 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.11 sec) wat_freq_norot.inp 1736.710173 OK ( 0.11 sec) wat_freq_freeze.inp -37.593284 OK ( 0.08 sec) wat_mode_sel.inp - OK ( 0.08 sec) wat_mode_sel_range.inp - OK ( 0.12 sec) wat_md_vib_init.inp 165.643771 OK ( 0.07 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.45 sec) N3dye_geoopt.inp 0.5616272352 OK ( 15.86 sec) N3dye_vib_bfgs.inp 1503.827006 OK ( 3.56 sec) N3dye_vib_bfgs2.inp 1721.151832 OK ( 1.27 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.54 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.22 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.24 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.29 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-5-vib (155 of 290) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-6-2 (164 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287975 OK ( 7.64 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371464 OK ( 7.88 sec) CH3-BP-CAUCHY.inp -7.36936246287975 OK ( 7.22 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371465 OK ( 8.44 sec) CH4-BP-MO_DIAG.inp -8.07859057522757 OK ( 4.90 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522757 OK ( 4.59 sec) CH4-BP-NONE.inp -8.07630758920442 OK ( 4.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-admm-2 (153 of 290) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-md-extrap (165 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-almo-1 almo-x.inp -137.653122943851031 OK ( 3.67 sec) almo-guess.inp -137.653042892989561 OK ( 8.68 sec) almo-scf.inp -137.652214083398405 OK ( 8.99 sec) almo-d.inp -85.963944792906986 OK ( 13.96 sec) almo-fullx.inp -137.653899517159829 OK ( 4.17 sec) almo-fullx-then-scf.inp -137.653043387279268 OK ( 6.59 sec) almo-then-wannier.inp -137.653091045566214 OK ( 4.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-almo-1 (152 of 290) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-2-2 (166 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523578 OK ( 7.74 sec) CH3-BP-NONE_DM.inp -7.36784986947975 OK ( 7.01 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149080 OK ( 8.59 sec) CH4-BP-NONE_DM.inp -8.07630758920459 OK ( 4.91 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364825 OK ( 5.30 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825144 OK ( 4.46 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 5.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-admm-dm (154 of 290) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/LIBTEST (167 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest-4 4ring1.inp -596.99320484178008 OK ( 2.46 sec) 4ring2.inp -596.99253728329393 OK ( 2.46 sec) 5ring1.inp -747.21035426293872 OK ( 2.42 sec) 5ring2.inp -747.21035426296282 OK ( 2.47 sec) 5ring3.inp -747.20965558443379 OK ( 2.44 sec) 6ring1.inp -896.90110401254742 OK ( 2.26 sec) 6ring2.inp -896.90118006226942 OK ( 2.40 sec) 6ring3.inp -896.90058084917916 OK ( 1.94 sec) 6ring4.inp -896.90057395793428 OK ( 2.40 sec) 6ring5.inp -896.90289319870158 OK ( 2.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest-4 (160 of 290) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-rtp-2 (168 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104419150 OK ( 16.25 sec) H2-block-02.inp -5.92585104419150 OK ( 15.92 sec) H2-block-03.inp -5.92585104419150 OK ( 16.80 sec) H2-block-04.inp -5.92585104419150 OK ( 16.94 sec) H2-block-05.inp -6.05772455352532 OK ( 4.08 sec) H2-block-06.inp -5.79943194410817 OK ( 33.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hfx-block (142 of 290) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hfx-stress (169 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.80 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 11.27 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 3.53 sec) H2O_md_polar.inp 0.614320139535 OK ( 17.90 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.28 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.18 sec) h2o_LRraman_LRI.inp 0.004262864758 OK ( 3.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-polar (159 of 290) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-3 (170 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587665 OK ( 1.21 sec) Ar-ref-2.inp -42.09263109461518 OK ( 1.32 sec) Ar-ref-3.inp -42.11488990470018 OK ( 10.77 sec) Ar-ref-4.inp -42.28547136845753 OK ( 13.60 sec) Ar-ref-5.inp -42.11488990470020 OK ( 4.30 sec) Ar-ref-6.inp -42.28547136845751 OK ( 4.54 sec) Ar-ref-7.inp -42.28547136845756 OK ( 4.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sparsity (158 of 290) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dm-ls-scf-1 (171 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223402 OK ( 8.06 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401848 OK ( 3.67 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312662 OK ( 3.75 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702184 OK ( 8.75 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245486601 OK ( 2.52 sec) Li-hybrid-MCY3.inp -7.46323602712948 OK ( 12.20 sec) Ne-hybrid-MCY3.inp -128.86159937471641 OK ( 3.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hybrid-3 (162 of 290) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-2-erf (172 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 23.54 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 24.20 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 24.78 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 24.84 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 21.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-slab (144 of 290) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nmr-5 (173 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021756 OK ( 1.34 sec) extrap-2.inp -34.29743946996330 OK ( 1.87 sec) extrap-3.inp -34.29743946992826 OK ( 1.75 sec) extrap-4.inp -23.96820620700137 OK ( 1.65 sec) extrap-5.inp -34.29743946992825 OK ( 1.57 sec) extrap-6.inp -34.29743970376205 OK ( 1.32 sec) extrap-7.inp -24.76638357918689 OK ( 1.73 sec) extrap-8.inp -34.29743792263582 OK ( 1.28 sec) extrap-9.inp -34.29743942804507 OK ( 1.73 sec) extrap-10.inp -34.29743946992824 OK ( 1.50 sec) extrap-1-far.inp -34.03789069166125 OK ( 1.40 sec) extrap-2-far.inp -34.03789067208658 OK ( 1.26 sec) extrap-3-far.inp -34.03789067213826 OK ( 1.23 sec) extrap-4-far.inp -34.03789067210305 OK ( 1.23 sec) extrap-5-far.inp -34.03789067213826 OK ( 1.25 sec) extrap-6-far.inp -34.03789055570316 OK ( 1.23 sec) extrap-7-far.inp -34.03789064672530 OK ( 1.55 sec) extrap-8-far.inp -34.03789067213742 OK ( 1.20 sec) extrap-9-far.inp -34.03789088339509 OK ( 1.73 sec) extrap-10-far.inp -34.03789067213825 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-md-extrap (165 of 290) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hole-funct (174 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.13 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.69 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.34 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.10 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.97 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.23 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.78 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.14 sec) H2-rtp_restart-1.inp -0.90223968361436 OK ( 0.51 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.63 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.27 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 2.23 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 2.07 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 1.10 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469883 OK ( 3.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-rtp-2 (168 of 290) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sccs-1 (175 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167799 OK ( 0.39 sec) N3-2.inp -29.65932125326088 OK ( 1.83 sec) N3-3.inp -29.49104040648968 OK ( 2.26 sec) N3-4.inp -29.21393266856966 OK ( 2.28 sec) N3-5.inp -29.50636857428277 OK ( 4.40 sec) N3-6.inp -29.47155900753766 OK ( 2.25 sec) N3-7.inp -29.34245996479260 OK ( 3.02 sec) N3-8.inp -27.49588880546947 OK ( 1.81 sec) N3-9.inp -29.51854906674773 OK ( 1.66 sec) N3-10.inp -29.76885496566612 OK ( 1.23 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 0.78 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 1.02 sec) H-1.inp -0.48747822927140 OK ( 0.38 sec) H-2.inp -0.48747588716604 OK ( 0.31 sec) H2O-1.inp -15.42239209735920 OK ( 0.31 sec) H2O.inp -17.16150637179308 OK ( 1.37 sec) H2O-dist-1.inp -34.28553811389266 OK ( 0.72 sec) H2O-dist-2.inp -34.28553811389267 OK ( 0.65 sec) H2O-dist-3.inp -34.28553811389266 OK ( 0.76 sec) H2O-dist-4.inp -34.28553811389266 OK ( 0.73 sec) H2O-dist-8.inp -33.47012389900991 OK ( 0.34 sec) H2_trip.inp -0.71619563505473 OK ( 0.81 sec) C-sic-1.inp -5.25260234791279 OK ( 1.61 sec) C-sic-2.inp -5.28420620593517 OK ( 1.09 sec) C_ot.inp -5.33746454516257 OK ( 0.50 sec) C_fermi.inp -5.34109284627948 OK ( 0.44 sec) Al_fermi.inp -8.17296838715155 OK ( 2.83 sec) H2O-plan-2.inp - OK ( 2.24 sec) H2O-plan-3.inp - OK ( 20.68 sec) H2O-broy.inp -15.92280592863544 OK ( 0.49 sec) H2O-dist-17.inp -33.47012389900991 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ot-2 (156 of 290) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-bs (176 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420373 OK ( 0.21 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420359 OK ( 0.21 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.39 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310782 OK ( 0.45 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672444 OK ( 0.46 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742037 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333413 OK ( 0.61 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.55 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699252 OK ( 0.66 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934806 OK ( 0.80 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535950 OK ( 0.37 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410247 OK ( 0.43 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843899 OK ( 0.50 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997835 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055678 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735339 OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.68 sec) UO2-switch2binary_restart-1.inp -77.426302152735005 OK ( 0.72 sec) UO2-switch2binary_restart-2.inp -77.379440574248122 OK ( 0.63 sec) UO2-switch2binary_restart-3.inp -77.372160495540044 OK ( 0.57 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763692 OK ( 0.77 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559258 OK ( 0.61 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520738 OK ( 0.87 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293475 OK ( 1.04 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 1.59 sec) UO2-2x2x2-genpot_units.inp -77.461096432231301 OK ( 0.69 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232723 OK ( 0.49 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309741 OK ( 0.63 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722387 OK ( 0.66 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219511 OK ( 1.00 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455260 OK ( 0.47 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101376 OK ( 0.69 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553617999 OK ( 0.53 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460121 OK ( 0.91 sec) UO2-2x2x2-cascade-1.inp -77.223324647988505 OK ( 3.50 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455260 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115150 OK ( 0.49 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089752 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266393 OK ( 0.57 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972966 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232624 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377055 OK ( 0.58 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543786 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915095 OK ( 0.51 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499260 OK ( 0.42 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070679 OK ( 0.47 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068875 OK ( 0.22 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070992 OK ( 0.22 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845213 OK ( 0.75 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827852318 OK ( 0.28 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855132 OK ( 0.28 sec) UO2-4x4x4-fixd.inp -619.588154772230268 OK ( 0.94 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.61 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.75 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 2.20 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-7-2 (157 of 290) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt (177 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842984 OK ( 4.42 sec) H2O-meta.inp -17.16168353866057 OK ( 4.27 sec) H2O-meta_res0.inp -17.16173774136891 OK ( 1.83 sec) H2O-meta_res1.inp -17.16200759021129 OK ( 1.14 sec) H2O-meta_res2.inp -17.16019189141385 OK ( 2.78 sec) H2O-meta_res3.inp -17.16211383662709 OK ( 2.84 sec) H2O-tpss.inp -34.47564039700951 OK ( 2.31 sec) H2O-tpss_new.inp -34.47564039700951 OK ( 2.16 sec) farming.inp - OK ( 4.32 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 4.43 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.32 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-2-2 (166 of 290) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-3 (178 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.42 sec) H2O-32-dftb-ls-8.inp -65.156509052448357 OK ( 0.43 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.27 sec) H2_curvy-1.inp -27.808687287777033 OK ( 2.52 sec) H2_curvy-2.inp -27.808687287777030 OK ( 6.94 sec) H2_curvy-3.inp -27.808687287777037 OK ( 2.57 sec) H2O-chebyshev-01.inp -32.574187281046832 OK ( 1.19 sec) H2O-ewindow-01.inp -17.178459065026125 OK ( 7.23 sec) H2O-dft-ecube.inp -51.496123149381432 OK ( 5.18 sec) H2O-dipole.inp 0.48621123 OK ( 3.83 sec) H2O-restart-write.inp -51.496123149381432 OK ( 3.83 sec) H2O-restart-read.inp -51.496123418414129 OK ( 1.68 sec) H2O-restart-read-curvy.inp -51.496124073690844 OK ( 2.38 sec) H2O-curvy-prop.inp -17.163926787927807 OK ( 3.37 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.42 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.41 sec) ch4_DIIS-TRS4.inp -7.995026750654203 OK ( 0.75 sec) cho_DIIS-TRS4.inp -22.137028020221521 OK ( 1.29 sec) C_TRS4.inp -5.308621881676220 OK ( 51.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dm-ls-scf-3 (150 of 290) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sccs-3 (179 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796693 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196072 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633919 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178601 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126082 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165068 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555362 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093564 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139048 OK ( 0.62 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 2.06 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146547 OK ( 2.13 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382167 OK ( 2.61 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 2.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-2-erf (172 of 290) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/ATOM/regtest-1 (180 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725784448 OK ( 11.97 sec) FHchain-dogleg.inp -99.282984855903337 OK ( 31.37 sec) water-ionic-md-cauchy.inp -33.942337065602487 OK ( 5.59 sec) ice-block-diag-trustr.inp -137.557304501045195 OK ( 19.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-almo-trustr (163 of 290) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-laplace-mp2 (181 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nonortho graphite.inp -0.195249325170E+02 OK ( 1.58 sec) graphite2.inp -0.197272966934E+02 OK ( 1.79 sec) graphite3.inp -0.195249325149E+02 OK ( 1.51 sec) graphite-stm.inp - OK ( 14.16 sec) graphite-lumo.inp -15.517030 OK ( 3.42 sec) graph_b111.inp 2.15956187930E+01 OK ( 22.17 sec) graph_b111_gapw.inp 1.70660769659E+01 OK ( 28.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nonortho (161 of 290) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/NNP/regtest-1 (182 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679354E+00 OK ( 15.40 sec) ch3.inp 2.83902801588E+01 OK ( 6.57 sec) ch4-admm.inp -7.10694496476E+00 OK ( 13.61 sec) h2o.inp 1.26297506958E+01 OK ( 4.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hfx-stress (169 of 290) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-7 (183 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650718 OK ( 4.76 sec) si8_kerker.inp -31.15224294859115 OK ( 4.68 sec) si8_pulay.inp -31.16058546019708 OK ( 4.68 sec) si8_broy.inp -31.14863007620938 OK ( 4.53 sec) si8_pulay_md.inp -31.16148751713636 OK ( 18.14 sec) si8_pulay_skip.inp -31.16145405092690 OK ( 8.39 sec) si8_pulay_reduce.inp -31.16058546019672 OK ( 4.77 sec) si8_pulay_restore.inp -31.16058546019654 OK ( 4.45 sec) si8_pulay_inverse.inp -31.16058546019718 OK ( 4.77 sec) si8_pulay_inv_dbcsr.inp -31.16058546019511 OK ( 4.71 sec) si8_pulay_off.inp -33.01431207827663 OK ( 4.83 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986721 OK ( 5.03 sec) si8_pulay_mocubes.inp -31.16058546019696 OK ( 4.74 sec) si7c_kerker_test4.inp -32.89224024014214 OK ( 5.15 sec) si7c_kerker_test4_nopmix.inp -32.96309487122836 OK ( 5.25 sec) si7c_pulay_gapw.inp -32.83223837803820 OK ( 6.86 sec) si7c_broy_gapw.inp -32.75458171207597 OK ( 7.48 sec) si7c_broy_gapw_a04_atomic.inp -32.84004749683223 OK ( 9.02 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739010 OK ( 1.83 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873960 OK ( 9.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-5 (146 of 290) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-1-3 (184 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.20 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.49 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.25 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.83 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.28 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.41 sec) al2o3.inp -0.281494799779E+03 OK ( 1.27 sec) al2o3-res.inp -0.281518554272E+03 OK ( 3.28 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.40 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.51 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.57 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.69 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.24 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.29 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.31 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.53 sec) NaCl.inp -0.754271873807E+02 OK ( 0.73 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.49 sec) water_2_TS.inp -0.0007023080 OK ( 2.97 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.80 sec) argon.inp -0.0001787063 OK ( 2.52 sec) 2d_pot.inp -0.3565450054 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.32 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.43 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.09 sec) agpt.inp -0.292077327941E+01 OK ( 0.92 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.17 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.05 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.05 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-3 (170 of 290) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-stress (185 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408234 OK ( 11.45 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606652 OK ( 14.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sccs-1 (175 of 290) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-2-swave (186 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.97 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 3.04 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.81 sec) o2-gapw-uks-1.inp 0.754530E+03 OK ( 7.85 sec) o2-gapw-uks-3.inp 0.106833E+04 OK ( 7.18 sec) o2-gapw-uks-4.inp 0.766983E+03 OK ( 4.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nmr-5 (173 of 290) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-4-3 (187 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/LIBTEST test_01.inp - OK ( 7.99 sec) test_02.inp - OK ( 1.72 sec) test_pw.inp - OK ( 0.28 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 12.07 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.13 sec) test_cp_fm_gemm_02.inp - OK ( 0.20 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.08 sec) dbcsr_multistack.inp - OK ( 0.31 sec) dbcsr_types.inp - OK ( 0.22 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.32 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.46 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.32 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.39 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.30 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.22 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.22 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_io_1.inp - OK ( 0.12 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.81 sec) test_eri_mme_accuracy.inp - OK ( 1.57 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.97 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.59 sec) test_eri_mme_performance.inp - OK ( 3.66 sec) test_minimax.inp - OK ( 0.96 sec) test_shg_integrals_01.inp - OK ( 2.31 sec) test_shg_integrals_02.inp - OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/LIBTEST (167 of 290) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-4 (188 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041135 OK ( 1.53 sec) H2-big-2.inp -27.808422055528272 OK ( 1.62 sec) H2-big-3.inp -27.808586398678834 OK ( 1.67 sec) H2-big-4.inp -27.808505168773820 OK ( 1.47 sec) H2-big-5.inp -18.233645147453597 OK ( 0.73 sec) H2-big-6.inp -18.233645147453597 OK ( 0.62 sec) H2-big-7.inp -27.808422055041135 OK ( 3.07 sec) H2-big-8.inp -27.808422055041142 OK ( 2.71 sec) H2-big-9.inp -27.808395635731468 OK ( 1.49 sec) H2-big-10.inp -27.861569064320683 OK ( 6.81 sec) H2-big-11.inp -27.861590505788921 OK ( 13.18 sec) H2-big-12.inp -27.808422055041135 OK ( 1.71 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.44 sec) H2-big-nimages.inp -27.808422055041142 OK ( 1.59 sec) H2O-32-dftb-ls-2.inp -32.574187281046832 OK ( 0.31 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 1.18 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dm-ls-scf-1 (171 of 290) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-1-2 (189 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048716 OK ( 10.92 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110424 OK ( 13.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sccs-3 (179 of 290) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-laplace-mp2-cubic (190 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.09 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.90 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 5.11 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 4.88 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.12 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.31 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 4.93 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.13 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.33 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.35 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 5.38 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 2.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-tddfpt (177 of 290) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-image (191 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483274 OK ( 8.51 sec) RI_laplace_MP2_CH3.inp -7.261764758835887 OK ( 9.77 sec) RI_laplace_MP2_CH3_svd.inp -7.261764758835888 OK ( 9.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-laplace-mp2 (181 of 290) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-6-4 (192 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137043 OK ( 1.00 sec) C4H10-qmmm-gauss-1.inp -27.99615935897714 OK ( 0.58 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.72 sec) C4H10-qmmm-gauss-3.inp -16.28646466174787 OK ( 1.34 sec) C4H10-qmmm-gauss-4.inp -14.20640099562942 OK ( 1.37 sec) C4H10-qmmm-gauss-5.inp -14.20640099562941 OK ( 1.36 sec) C4H10-qmmm-gauss-6.inp -14.20640099562917 OK ( 1.38 sec) C4H10-qmmm-gauss-7.inp -14.93841856836987 OK ( 1.32 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.68 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.81 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.83 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.68 sec) sio2-qmmm-gauss-1.inp -487.25602648630132 OK ( 1.59 sec) sio2-qmmm-gauss-2.inp -487.31898448582217 OK ( 1.67 sec) sio2-qmmm-gauss-3.inp -488.02714102063823 OK ( 1.05 sec) constr.inp -28.2314151411 OK ( 3.02 sec) C4H10-qmmm-gauss-12.inp -14.20640099562937 OK ( 1.40 sec) constr_hb_mm.inp -30.72831524249527 OK ( 2.30 sec) constr_hb_qm.inp -30.55019251858205 OK ( 2.25 sec) water_3_dist.inp -0.171314409828E+02 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-3 (178 of 290) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-4 (193 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249670 OK ( 17.91 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 17.82 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272434 OK ( 17.81 sec) si8_noort_broy_wc_direct_ene.inp 555.1771778689 OK ( 17.71 sec) si8_lsd_broy_stm.inp -30.92831595126405 OK ( 6.59 sec) si8_lsd_broy_wc_ene.inp 1440.4655687552 OK ( 5.25 sec) si8_lsd_broy_wc.inp 2032.3788464941 OK ( 4.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-6-2 (164 of 290) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ot-1-vib (194 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130709 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329913 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430420 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743671 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733719 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724426 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974591 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532483 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.46 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602525 OK ( 0.89 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799582 OK ( 5.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-2-swave (186 of 290) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-2 (195 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931272 OK ( 4.18 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832585 OK ( 5.63 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762995 OK ( 1.01 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057247 OK ( 1.06 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241284 OK ( 0.41 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729497 OK ( 2.18 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 1.13 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835360 OK ( 7.19 sec) CH_GV09_1.0.inp -4.43307760726319 OK ( 11.58 sec) H2O_GV09_1.0.inp -13.36025091212544 OK ( 13.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hole-funct (174 of 290) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-2 (196 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833848637 OK ( 10.64 sec) cu2cl6_m3_std.inp -169.43148332623994 OK ( 10.41 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859828 OK ( 10.79 sec) cu2cl6_m3_clp6cud9.inp -183.76051965969884 OK ( 10.56 sec) o2.inp -31.67129696553631 OK ( 10.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-bs (176 of 290) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-gapw (197 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615065 OK ( 1.84 sec) HeH-cdft-newton-fd1.inp -2.432124885663395 OK ( 6.10 sec) HeH-cdft-md-newton-1-1.inp -2.438122049395225 OK ( 3.58 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477828 OK ( 4.93 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661477895 OK ( 4.63 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301803 OK ( 4.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-4-3 (187 of 290) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dm-ls-scf-2 (198 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.34 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.53 sec) H+.inp 0.016349647995117 OK ( 0.48 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.33 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896619 OK ( 0.07 sec) multipole_charge_check.inp -15.287641646632459 OK ( 0.06 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.01 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.66 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.96 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 1.91 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 3.73 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 1.14 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.94 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 6.25 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105243 OK ( 3.36 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.16 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.83 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-1-3 (184 of 290) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-3 (199 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976297 OK ( 4.11 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976297 OK ( 4.31 sec) Cu-H2-qmmm-image-2.inp -1.15440438005054 OK ( 3.96 sec) Cu-H2-qmmm-image-3.inp -1.11673069976316 OK ( 6.45 sec) Cu-H2-qmmm-image-4.inp -1.11520145054562 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-image (191 of 290) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hybrid-2 (200 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.55 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.62 sec) vib-mixed.inp 2160.693948 OK ( 3.30 sec) dip-mixed.inp -17.248506334913021 OK ( 0.75 sec) vib-int-mixed.inp 2284.489403 OK ( 14.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ot-1-vib (194 of 290) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-chi-1 (201 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720203 OK ( 10.79 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944016 OK ( 12.13 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944006 OK ( 12.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ri-laplace-mp2-cubic (190 of 290) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-4-2 (202 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400305 OK ( 4.72 sec) si8_broy_kry.inp -31.06534449830782 OK ( 7.06 sec) si8_broy_kry_r.inp -31.06537126808345 OK ( 14.88 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 4.03 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 4.40 sec) si8_broy_lsd.inp -31.14863007679916 OK ( 8.67 sec) md-01.inp -0.116386167908E+01 OK ( 5.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-7 (183 of 290) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/DFTB/regtest-nonscc (203 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463598 OK ( 11.03 sec) H2O_ADMM_MP2.inp -17.098151921319150 OK ( 14.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-4 (193 of 290) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-double-hybrid-3 (204 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 0.97 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.01 sec) water_3_dist.inp -0.146090953012E-03 OK ( 0.93 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.37 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 0.97 sec) ethene.inp 0.300193181240E-02 OK ( 0.41 sec) butane.inp 0.465913117368E-01 OK ( 1.06 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.61 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.26 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.50 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.35 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.33 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.39 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.40 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.35 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.15 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.35 sec) h2po4.inp -0.793833783008E+01 OK ( 1.15 sec) multi_psf.inp -0.379512460146E+01 OK ( 2.78 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.58 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.48 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.12 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469678E+03 OK ( 0.15 sec) argon_msst_damped.inp 0.393987889376E+03 OK ( 0.18 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-1-2 (189 of 290) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dft-filtermat (205 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.65 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.59 sec) nh3-meta-ref.inp - OK ( 0.37 sec) nh3-meta-ref2.inp - OK ( 0.12 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.66 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.68 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.74 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.80 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.69 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.73 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.24 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.07 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.25 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.22 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.26 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.27 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.07 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.27 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.25 sec) loop.inp -0.110975214201E+01 OK ( 0.42 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.15 sec) cyhex.inp 0.334467445119E-01 OK ( 0.18 sec) cycbut.inp 0.146699955633E+00 OK ( 0.19 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.07 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 ( 0.10 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.07 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.19 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.24 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.41 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.20 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.23 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.26 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.75 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.69 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.17 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.12 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.55 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.81 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.57 sec) nh3-meta-walks_2r.inp 0.146633526492E-01 OK ( 0.64 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.18 sec) lewis.inp -25.423499443424983 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-4 (188 of 290) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest-3-3 (206 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728130 OK ( 2.04 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.43 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475011 OK ( 7.15 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 6.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-gapw (197 of 290) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/ATOM/regtest-2 (207 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664163 OK ( 1.76 sec) c8_broy.inp -43.77621008751787 OK ( 2.31 sec) c8_broy_gop.inp -44.22132785401261 OK ( 4.34 sec) c8_broy_gapw.inp -41.31719460954758 OK ( 3.67 sec) c8_broy_gapw_gop.inp -41.82739236901056 OK ( 7.61 sec) Ne_nlcc_md.inp -70.15254024270342 OK ( 4.76 sec) c8_broy_elpa.inp -43.77621008751423 OK ( 2.05 sec) Ne_GAPW_nlcc_md.inp -70.17028025545594 OK ( 4.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-6-4 (192 of 290) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/NEB/regtest-4 (208 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482603 OK ( 14.20 sec) H2O-02.inp -17.157097357547663 OK ( 10.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-2 (196 of 290) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-kp-3 (209 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 0.39 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.60 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 2.00 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.72 sec) ace_ala_nme_pm6_04.inp -67.527160019355279 OK ( 0.88 sec) ace_ala_nme_pm6_05.inp -67.527160019355279 OK ( 1.00 sec) ace_ala_nme_pm6_06.inp -67.527160019355279 OK ( 0.99 sec) ace_ala_nme_pm6_07.inp -67.527158426918504 OK ( 1.63 sec) ace_ala_nme_pm6_08.inp -67.527158476669911 OK ( 1.76 sec) ace_ala_nme_pm6_09.inp -67.527158998134610 OK ( 1.78 sec) ace_ala_nme_pm6_10.inp -67.527164560790197 OK ( 0.92 sec) ace_ala_nme_pm6_11.inp -67.527164857033085 OK ( 0.87 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 0.85 sec) H2O-32-dftb-trs4.inp -32.574186126112373 OK ( 0.27 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.43 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dm-ls-scf-2 (198 of 290) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-4 (210 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276395 OK ( 6.62 sec) CH3_GPW.inp -7.299545357478564 OK ( 13.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-3 (199 of 290) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dft-vdw-corr-1 (211 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316854E-02 OK ( 3.22 sec) LiH-stress-lda-uks.inp -5.41331233591E-02 OK ( 4.57 sec) LiH-stress-pbe-rks.inp 3.10592428842E-01 OK ( 4.70 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 7.44 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 3.86 sec) SiC-stress-tpss.inp 1.33145056113E+00 OK ( 23.91 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 7.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-stress (185 of 290) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-epr-2 (212 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.36 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.47 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.35 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.12 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.12 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.12 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.12 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.11 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.31 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.12 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.45 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.12 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.10 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.33 sec) water_IPBV.inp -0.774426618721E+01 OK ( 1.46 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 1.25 sec) sod.inp 0.119421504330E+02 OK ( 0.21 sec) sod2.inp 0.119421504330E+02 OK ( 0.23 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.08 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.24 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.70 sec) H2O-ST_debug.inp 0.000001983163 OK ( 3.64 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.28 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.28 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.67 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.54 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-2 (195 of 290) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gw-ic-model (213 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880918 OK ( 2.22 sec) wfn_ex2.inp -636.12635360968011 OK ( 2.04 sec) wfn_ex3.inp -636.12635356503984 OK ( 2.21 sec) wfn_ex4.inp -636.12635359100921 OK ( 2.33 sec) H2O-4.inp -636.04298707905707 OK ( 3.62 sec) LiH.inp 1.04528094398E+01 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest-3-3 (206 of 290) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-meta (214 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320509 OK ( 5.86 sec) CH3_B2PLYP_allelec.inp -39.834792818663509 OK ( 12.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-double-hybrid-3 (204 of 290) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/xTB/regtest (215 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.69 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 3.14 sec) O2-uks-chi-gpw-1.inp 0.102372E+03 OK ( 7.03 sec) O2-uks-chi-gpw-2.inp 0.102367E+03 OK ( 6.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-chi-1 (201 of 290) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-9 (216 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 4.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gw-ic-model (213 of 290) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-double-hybrid-1 (217 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/ATOM/regtest-1 Ac.inp -24338.791030113996 OK ( 0.09 sec) Ag.inp -5315.691187428845 OK ( 0.53 sec) Al.inp -242.815232497779 OK ( 0.32 sec) Am.inp -30427.792798441707 OK ( 0.60 sec) Ar.inp -526.694446799817 OK ( 0.31 sec) As.inp -2260.822276847645 OK ( 0.41 sec) At.inp -21838.167125322645 OK ( 0.07 sec) Au.inp -19017.203789898136 OK ( 0.18 sec) Ba.inp -8135.267022793002 OK ( 0.13 sec) Be.inp -12.028666750855 OK ( 0.06 sec) Bi.inp -21538.492056252424 OK ( 0.63 sec) B.inp -24.642996122822 OK ( 0.36 sec) Bk.inp -29092.102935137122 OK ( 0.29 sec) Br.inp -2573.230344502088 OK ( 0.04 sec) Ca.inp -36.624348718726 OK ( 0.09 sec) Cd.inp -4755.162250522530 OK ( 0.04 sec) Ce.inp -7580.953295739570 OK ( 0.23 sec) Cf.inp -32945.088998310312 OK ( 0.09 sec) C.inp -37.800453482379 OK ( 0.25 sec) Cl.inp -12.014421996940 OK ( 0.06 sec) Cm.inp -32145.587504854866 OK ( 0.13 sec) Co.inp -1380.064008932948 OK ( 0.26 sec) Cr.inp -1048.280115347584 OK ( 0.29 sec) Cs.inp -7783.852858866935 OK ( 0.43 sec) Cu.inp -1660.947580362261 OK ( 0.49 sec) Dy.inp -12424.359254432262 OK ( 0.42 sec) Er.inp -13365.376348109570 OK ( 0.25 sec) Es.inp -28975.418149043075 OK ( 0.03 sec) Eu.inp -11038.900942216127 OK ( 0.27 sec) Fe.inp -1269.185907354047 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.12 sec) Fm.inp -31274.345815344765 OK ( 0.30 sec) Fr.inp -24256.533496930158 OK ( 0.28 sec) Ga.inp -141.305136524844 OK ( 0.12 sec) Gd.inp -10382.687670791558 OK ( 0.23 sec) Ge.inp -2076.605271023548 OK ( 0.56 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084755 OK ( 0.20 sec) Hg.inp -18489.969415112202 OK ( 0.59 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656390 OK ( 0.29 sec) I.inp -6277.337937891362 OK ( 0.02 sec) In.inp -5742.002592064528 OK ( 0.38 sec) Ir.inp -16809.392853649304 OK ( 0.49 sec) K.inp -599.894767798058 OK ( 0.03 sec) Kr.inp -1202.238539503378 OK ( 0.11 sec) La.inp -8907.178393447795 OK ( 0.09 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558739 OK ( 0.16 sec) Lu.inp -13847.754838320021 OK ( 0.14 sec) Md.inp -32034.920390459196 OK ( 0.15 sec) Mg.inp -199.838235999807 OK ( 0.03 sec) Mn.inp -1148.426745992359 OK ( 0.20 sec) Mo.inp -7.280764062212 OK ( 0.06 sec) Na.inp -162.164361900050 OK ( 0.66 sec) Nb.inp -3788.706944734588 OK ( 0.17 sec) Nd.inp -9285.360557295477 OK ( 0.65 sec) Ne.inp -128.741292431383 OK ( 0.45 sec) Ni.inp -1507.584369129008 OK ( 0.47 sec) N.inp -54.324392743876 OK ( 0.10 sec) No.inp -32781.062987846955 OK ( 0.13 sec) Np.inp -26324.227023421867 OK ( 0.14 sec) O.inp -74.916452218172 OK ( 0.12 sec) Os.inp -16293.593739778878 OK ( 0.17 sec) Pa.inp -25009.637645804305 OK ( 0.25 sec) Pb.inp -19523.620036653592 OK ( 0.41 sec) Pd.inp -4937.941493761919 OK ( 0.47 sec) P.inp -341.025422074614 OK ( 0.77 sec) Pm.inp -9651.249736044896 OK ( 0.24 sec) Po.inp -20670.502303047491 OK ( 0.25 sec) Pr.inp -8895.969300207922 OK ( 0.30 sec) Pt.inp -16995.855824396462 OK ( 0.19 sec) Pu.inp -27028.459891878814 OK ( 0.53 sec) Ra.inp -14723.104398983776 OK ( 0.12 sec) Rb.inp -2936.319637163679 OK ( 0.63 sec) Re.inp -15779.783125021433 OK ( 0.14 sec) Rh.inp -4682.991529519683 OK ( 0.08 sec) Rn.inp -21819.776384259421 OK ( 0.67 sec) Ru.inp -4438.882360361489 OK ( 0.29 sec) Sb.inp -6310.230407621437 OK ( 0.24 sec) Sc.inp -758.665287388327 OK ( 0.21 sec) Se.inp -2401.120959563851 OK ( 0.41 sec) Si.inp -289.360567005379 OK ( 0.25 sec) S.inp -398.093297681921 OK ( 0.25 sec) Sm.inp -10038.122558654821 OK ( 0.54 sec) Sn.inp -6019.814831869659 OK ( 0.32 sec) Sr.inp -3129.388218546495 OK ( 0.24 sec) Ta.inp -14795.474901677391 OK ( 0.30 sec) Tb.inp -11229.649115708391 OK ( 0.14 sec) Tc.inp -4206.714144398890 OK ( 0.09 sec) Te.inp -6614.277191170439 OK ( 0.37 sec) Th.inp -24362.665311389970 OK ( 0.53 sec) Ti.inp -849.069869775766 OK ( 0.39 sec) Tl.inp -18964.980392422673 OK ( 0.14 sec) Tm.inp -12943.673231341267 OK ( 0.47 sec) U.inp -25598.130377186102 OK ( 0.73 sec) V.inp -941.660675122610 OK ( 0.08 sec) W.inp -15283.018032218402 OK ( 0.34 sec) Xe.inp -5307.534782330841 OK ( 0.17 sec) Yb.inp -13395.794054369193 OK ( 0.18 sec) Y.inp -3333.557345854182 OK ( 0.12 sec) Zn.inp -1699.535304184783 OK ( 0.08 sec) Zr.inp -3536.662607697581 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/ATOM/regtest-1 (180 of 290) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nlmo (218 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.77 sec) HeH-cdft-newton-fd1backward.inp -2.80099354449909 OK ( 1.72 sec) HeH-cdft-newton-fd2.inp -2.71320362595321 OK ( 2.18 sec) HeH-cdft-newton-fd1central.inp -2.76357768920678 OK ( 2.00 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852881230601 OK ( 5.68 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516500 OK ( 1.20 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811922820 OK ( 7.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-4-2 (202 of 290) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-4 (219 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.10 sec) ch2o-2.inp -5.82159061359820 OK ( 0.11 sec) ch2o-3.inp -5.81373413468792 OK ( 0.14 sec) ch2o-r.inp -5.81373413468792 OK ( 0.21 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 ( 0.11 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.59 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.76 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.36 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.26 sec) MoS.inp -2.99616182900092 OK ( 0.40 sec) n2.inp -4.86560729572791 OK ( 0.57 sec) s2.inp -4.83731808711857 OK ( 0.15 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.10 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.33 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.89 sec) co2_1.inp -8.55586246566686 OK ( 0.04 sec) co2_2.inp -8.55586246566685 OK ( 0.06 sec) co2_3.inp -8.55586246566685 OK ( 0.06 sec) si_kp1.inp -10.06358203475393 OK ( 0.79 sec) si_kp2.inp - OK ( 6.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/DFTB/regtest-nonscc (203 of 290) done in 28.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581141 OK ( 3.12 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728339 OK ( 4.70 sec) CH3-hybrid-handh-lsd.inp -39.50416074421409 OK ( 4.23 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535602 OK ( 4.26 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303254 OK ( 4.30 sec) NE-hybrid-HSE03-lda.inp -128.91384797313984 OK ( 3.69 sec) NE-hybrid-HSE06-lda.inp -128.80112152310468 OK ( 3.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hybrid-2 (200 of 290) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-8 (220 of 290) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-4-1 (221 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.235324E-02 OK ( 6.79 sec) NO2-EPR-2.inp -0.132302E-02 OK ( 2.63 sec) NO2-EPR-3.inp -0.123500E-02 OK ( 3.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-epr-2 (212 of 290) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/SE/regtest_2 (222 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 6.88 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.26 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 8.75 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 47.61 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 8.64 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 9.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/NNP/regtest-1 (182 of 290) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-1 (223 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501148 OK ( 1.27 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.53 sec) H2O-32-xtb-ls-3.inp -92.315985244652239 OK ( 0.53 sec) H2O-32-xtb-ls-4.inp -92.315984055047537 OK ( 0.71 sec) H2O-32-xtb-ls-5.inp -92.315984900840135 OK ( 0.71 sec) H2O-32-xtb-ls-6.inp -92.315984055047508 OK ( 0.64 sec) H2O-32-xtb-ls-7.inp -92.315984880279288 OK ( 0.74 sec) H2O-32-xtb-ls-8.inp -92.315984903564342 OK ( 0.63 sec) H2O-xtb-tc2-1.inp -92.315984177511098 OK ( 0.67 sec) H2O-xtb-tc2-2.inp -92.315984177511268 OK ( 0.56 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.36 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.53 sec) h2o_vib.inp 1465.675518 OK ( 3.55 sec) tmol.inp -41.908538858132438 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/xTB/regtest-4 (210 of 290) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/DFTB/regtest (224 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346191759300 OK ( 9.97 sec) H2O_B2PLYP.inp -76.294872753305498 OK ( 6.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-double-hybrid-1 (217 of 290) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.18 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.27 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.20 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.23 sec) epc_1.inp -5.77019903377017 OK ( 0.23 sec) epc_2.inp -5.77017237051011 OK ( 0.34 sec) epc_3.inp -5.77019903377017 OK ( 0.27 sec) epc_4.inp -5.77021119370205 OK ( 0.32 sec) fdeb_1.inp - OK ( 1.09 sec) fdeb_2.inp - OK ( 1.20 sec) fdeb_3.inp - OK ( 0.98 sec) fdeb_4.inp - OK ( 1.30 sec) fdeb_5.inp - OK ( 0.84 sec) fdeb_6.inp - OK ( 1.17 sec) fdeb_7.inp - OK ( 1.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/xTB/regtest (215 of 290) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-10 (225 of 290) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sccs-2 (226 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260896 OK ( 4.00 sec) 2gly_IT-NEB-CV.inp -1.78745287539441 OK ( 4.62 sec) 2gly_IT-NEB-CV-res.inp -1.79824935549494 OK ( 1.76 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295171124 OK ( 10.08 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84584757665800 OK ( 8.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/NEB/regtest-4 (208 of 290) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-6-3 (227 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052111466 OK ( 3.07 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.21 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.06 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.07 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.77 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.39 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.19 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.41 sec) dftd3src1.inp -0.02610167828267 OK ( 5.81 sec) dftd3src2.inp -0.01190472610032 OK ( 10.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dft-vdw-corr-1 (211 of 290) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sym-4 (228 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.26 sec) crys_per_qmmm_anal.inp -0.03306937253913 OK ( 2.38 sec) crys_per_qmmm_spln.inp -0.03306936689210 OK ( 2.22 sec) crys_per_qmmm_none.inp -0.08375440741161 OK ( 1.28 sec) acn-qmmm-re.inp -14.78512402427518 OK ( 0.71 sec) acn-conn-1.inp -291.88277950601474 OK ( 2.94 sec) wat_nacl.inp -16.691503876246994 OK ( 2.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-4 (219 of 290) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-md-lgvregion (229 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 21.01 sec) acid_water_meta.inp -79.84585655596860 OK ( 3.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-meta (214 of 290) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10530459905861 OK ( 9.94 sec) C2H4_GRRM.inp -13.92453880694717 OK ( 0.34 sec) h2o_GRRM.inp 1465.675518 OK ( 3.29 sec) C2H4_frozen_GRRM.inp -13.92453880694717 OK ( 0.31 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.72 sec) C2H4_SCINE.inp -13.13721155240760 OK ( 0.50 sec) h2o_SCINE.inp 1465.675518 OK ( 3.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-9 (216 of 290) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hirshfeld (230 of 290) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-almo-eda (231 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.78 sec) HeH-cdft-secant.inp -2.43380161366957 OK ( 2.60 sec) HeH-cdft-broyden-bt1.inp -2.43247404298216 OK ( 4.25 sec) HeH-cdft-broyden-bt2.inp -2.43226496743128 OK ( 4.25 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270786047563 OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-4-1 (221 of 290) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-2-1 (232 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.77 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.77 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.82 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.81 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.58 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.78 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.57 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.73 sec) Si_tersoff_qmmm.inp -3418.06809308963102 OK ( 5.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/SE/regtest_2 (222 of 290) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-1 (233 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 10.55 sec) Si-nlmos.inp 118.5296581662 OK ( 11.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nlmo (218 of 290) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ot-refine (234 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.37 sec) G87_2.inp -0.145433971013E+01 OK ( 3.25 sec) G96.inp -0.136974966200E+01 OK ( 3.30 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.14 sec) water.inp -0.217671791223E-04 OK ( 1.13 sec) water_vel.inp 0.326955141887E-03 OK ( 1.07 sec) water_2.inp 0.210987116850E-02 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-8 (220 of 290) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gapw-2 (235 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-kp-3 cc1.inp -45.38964266770498 OK ( 37.07 sec) bn1.inp 27 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-kp-3 (209 of 290) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dm-ls-scf-4 (236 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012396 OK ( 7.35 sec) Li.inp -7.442887463667665 OK ( 9.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mp2-1 (223 of 290) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-1-1 (237 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.10 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.10 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.12 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.09 sec) epc_1.inp -4.07357205844602 OK ( 0.12 sec) epc_2.inp -4.07355023693330 OK ( 0.07 sec) epc_3.inp -4.10500910796087 OK ( 0.14 sec) epc_4.inp -4.07358020377115 OK ( 0.14 sec) fdeb_1.inp - OK ( 0.92 sec) fdeb_2.inp - OK ( 0.94 sec) fdeb_3.inp - OK ( 0.85 sec) fdeb_4.inp - OK ( 1.25 sec) fdeb_5.inp - OK ( 0.88 sec) fdeb_6.inp - OK ( 1.24 sec) fdeb_7.inp - OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/DFTB/regtest (224 of 290) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-all-electron (238 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.28 sec) He_1.inp -1.399307796698 OK ( 0.04 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.08 sec) F_2.inp -24.171954774816 OK ( 0.07 sec) F_3.inp -24.171954774816 OK ( 0.08 sec) F_4.inp -23.517790822115 OK ( 0.07 sec) F_5.inp -23.437623684262 OK ( 0.06 sec) U.inp -25598.253318868763 OK ( 6.92 sec) Ru.inp -15.9518066199 OK ( 2.76 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 4.36 sec) atom_1.inp -0.462506882641 OK ( 0.05 sec) atom_2.inp -0.356859139125 OK ( 0.08 sec) atom_3.inp -0.462506882641 OK ( 0.10 sec) atom_4.inp -0.146531730136 OK ( 0.08 sec) atom_5.inp -0.462506882641 OK ( 0.06 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.04 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.02 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046113 OK ( 0.33 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 ( 0.05 sec) slater_6.inp 3762956.0620535472 OK ( 0.19 sec) slater_7.inp -2.8616551305 OK ( 1.48 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.35 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751047 OK ( 3.40 sec) C.inp -37.799871796427 OK ( 0.29 sec) C_ADMM.inp -37.758721798836 OK ( 0.27 sec) C_tpss.inp -37.801438870459 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/ATOM/regtest-2 (207 of 290) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-shell-pol (239 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049702958 OK ( 11.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sccs-2 (226 of 290) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-double-hybrid-2 (240 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073058509 OK ( 12.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-almo-eda (231 of 290) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-excl-R (241 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641257091 OK ( 10.61 sec) Si_bulk8-2.inp -31.297821641283139 OK ( 10.77 sec) Si_bulk8-3.inp -31.297821641264367 OK ( 11.04 sec) Si_bulk8-4.inp -31.297821641254334 OK ( 11.28 sec) Si_bulk8-5.inp -31.297821640457450 OK ( 11.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dft-filtermat (205 of 290) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-14 (242 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.09 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.15 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.11 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.17 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.30 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.15 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.69 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.69 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.68 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.63 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.23 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.71 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.69 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.28 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.81 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.81 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-10 (225 of 290) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-excl-G (243 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029996 OK ( 1.38 sec) langevin_regions-2.inp -34.29678091854694 OK ( 1.48 sec) langevin_regions-3.inp -34.28350497029994 OK ( 1.49 sec) langevin_regions-4.inp -34.28727330165907 OK ( 1.46 sec) langevin_regions-5.inp -34.36743843099323 OK ( 2.14 sec) langevin_regions-6.inp -34.36335813030995 OK ( 2.08 sec) langevin_regions-7.inp -34.37404120268138 OK ( 2.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-md-lgvregion (229 of 290) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/FE/regtest-1 (244 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 1.49 sec) NO2-ROKS.inp -203.77833570926882 OK ( 2.73 sec) C-levelshift.inp -37.44694658478307 OK ( 1.64 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 4.49 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gapw-2 (235 of 290) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hfx-2 (245 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668717 OK ( 2.04 sec) water-cdft-1.inp 7.980507208154 OK ( 0.41 sec) water-cdft-2.inp 7.980507208154 OK ( 0.53 sec) water-cdft-3.inp 7.980507208154 OK ( 0.48 sec) water-cdft-4.inp 7.980507208154 OK ( 0.42 sec) water-cdft-5.inp 7.980507208154 OK ( 0.35 sec) water-cdft-6.inp 7.980507208154 OK ( 0.41 sec) water-cdft-9.inp 9.993315307080 OK ( 5.49 sec) water-cdft-7.inp 7.895327942825 OK ( 0.30 sec) water-cdft-8.inp 7.980463707323 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-1 (233 of 290) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nmr-3 (246 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.91 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.50 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-all-electron (238 of 290) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hybrid-1 (247 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508782 OK ( 6.74 sec) H2O_DSD-BLYP.inp -76.311305833143052 OK ( 5.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-double-hybrid-2 (240 of 290) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-rtp-1 (248 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 0.85 sec) h2o_ot_refine_2.inp -17.09533893327902 OK ( 0.83 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 0.93 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 0.76 sec) o2_ot_refine_1.inp -31.50322326962599 OK ( 1.55 sec) o2_ot_refine_2.inp -31.29867256671332 OK ( 1.43 sec) o2_ot_refine_diis_1.inp -31.68975974949756 OK ( 1.64 sec) o2_ot_refine_diis_2.inp -31.26277230138911 OK ( 1.34 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.19 sec) o2_ot_refine_roks.inp -31.23722653728790 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ot-refine (234 of 290) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-as (249 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.38 sec) htest_2.inp -17.14603641519600 OK ( 0.34 sec) htest_3.inp -17.14603641519600 OK ( 0.48 sec) htest_4.inp -17.14603641519600 OK ( 0.45 sec) htest_5.inp -17.14603641519601 OK ( 0.41 sec) htest_6.inp -17.14603641519600 OK ( 0.60 sec) htest_7.inp -17.13771713041179 OK ( 0.57 sec) htest_8.inp -17.13771713041178 OK ( 0.50 sec) htest_9.inp -17.13771713041177 OK ( 0.74 sec) hlsd_1.inp -16.81101156813313 OK ( 0.75 sec) hlsd_2.inp -16.81101156813313 OK ( 1.25 sec) hlsd_3.inp -16.81101156813314 OK ( 0.75 sec) hlsd_4.inp -16.81101156813313 OK ( 0.70 sec) hlsd_5.inp -16.81101156813313 OK ( 1.00 sec) hlsd_6.inp -16.80070757658134 OK ( 0.81 sec) hlsd_7.inp -16.80070757658134 OK ( 0.92 sec) hlsd_8.inp -16.80070757658133 OK ( 1.24 sec) hlsd_9.inp -16.80070757658133 OK ( 1.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hirshfeld (230 of 290) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sym-3 (250 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 6.85 sec) H2-vib_tc.inp -5.75148845 OK ( 6.53 sec) H2O-2.inp -17.14619644944912 OK ( 0.85 sec) H2O-3.inp -17.14553123442894 OK ( 0.83 sec) H2O-4.inp -17.14677584577025 OK ( 0.94 sec) ZrO.inp -62.20561057734394 OK ( 0.64 sec) Ar-12.inp -21.04251999575907 OK ( 0.85 sec) Ar-13.inp -21.12624107439710 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-2-1 (232 of 290) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/FARMING/regtest-1 (251 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.41 sec) pot_input.inp 0.427871243040E-01 OK ( 0.03 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.06 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.17 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.04 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.07 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.08 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.06 sec) gmax.inp -0.108299222629E+01 OK ( 0.14 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.13 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.22 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.19 sec) argon.inp -0.211229963864E+00 OK ( 0.99 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.92 sec) water_1.inp 0.374760458659E-02 OK ( 1.08 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.14 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.14 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.12 sec) water_2.inp 0.268336530288E-02 OK ( 0.96 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-1-1 (237 of 290) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-2 (252 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137085982 OK ( 5.59 sec) si8_lsd_broy_wc_list.inp 992.1693045824 OK ( 5.27 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823903 OK ( 5.36 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 4.85 sec) c8_kerker.inp -44.11857062837819 OK ( 1.06 sec) c8_pmix.inp -43.56688833744318 OK ( 1.28 sec) c8_pmix_gapw.inp -41.11266625407764 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-gpw-6-3 (227 of 290) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sym-1 (253 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705912359 OK ( 0.85 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912359 OK ( 0.86 sec) H2O-dft-ls-PROOT3.inp -17.031737715859990 OK ( 0.73 sec) H2O-dft-ls-PROOT4.inp -17.031737702677933 OK ( 0.83 sec) H2O-dft-ls-PROOT5.inp -17.031737600352219 OK ( 0.82 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156235 OK ( 0.80 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156228 OK ( 0.87 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156235 OK ( 0.82 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156161 OK ( 0.69 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162676 OK ( 0.80 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912359 OK ( 0.82 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912359 OK ( 0.80 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156235 OK ( 0.75 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156235 OK ( 0.78 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706156235 OK ( 0.81 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706156235 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-dm-ls-scf-4 (236 of 290) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sym-2 (254 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.71 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 3.36 sec) no-gapw-nics.inp 0.165070E+05 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nmr-3 (246 of 290) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ot-refine-2 (255 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 1.32 sec) H2O-sl.inp -16.68704759379987 OK ( 1.87 sec) H2O-lsd-c.inp -16.68704759379993 OK ( 1.40 sec) H2O-lsd-sl.inp -16.68704759379987 OK ( 2.06 sec) H2O-lsd-c_ic.inp -16.68704759379993 OK ( 1.27 sec) H2O-lsd-sl_ic.inp -16.68704759379986 OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hfx-2 (245 of 290) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/NEB/regtest-2 (256 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492428964846 OK ( 12.49 sec) input_shell.inp -178.836492432519776 OK ( 11.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-shell-pol (239 of 290) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nmr-2 (257 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.91 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.84 sec) H2-rtp.inp -0.90223968349591 OK ( 1.06 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.24 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.02 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-rtp-1 (248 of 290) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-3-1 (258 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-as h2o.inp -17.12434837130650 OK ( 1.91 sec) be.inp -14.49107600944330 OK ( 8.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-as (249 of 290) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-optbas (259 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088569 OK ( 3.15 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104146 OK ( 2.98 sec) H2O-hybrid-pbe0.inp -76.31995335312664 OK ( 3.00 sec) H2O-hybrid-b3lyp.inp -76.37338940401845 OK ( 2.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-hybrid-1 (247 of 290) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-spin-spin-1 (260 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.85 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.06 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.85 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.03 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 0.87 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 1.75 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 ( 0.02 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.02 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.02 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.02 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-14 (242 of 290) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ot-refine-3 (261 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.01 sec) farming-2.inp - OK ( 0.96 sec) farming-3.inp - OK ( 0.93 sec) farming-4.inp - OK ( 1.06 sec) farming-5.inp - OK ( 0.98 sec) farming-6.inp - OK ( 0.78 sec) farming-7.inp - OK ( 0.94 sec) farming-8.inp - OK ( 0.95 sec) farming-9.inp - OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/FARMING/regtest-1 (251 of 290) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sym-5 (262 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 6.84 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 7.09 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 6.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/FE/regtest-1 (244 of 290) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-9 (263 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845329 OK ( 1.28 sec) opt-1.inp -.46916008E+03 OK ( 4.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-optbas (259 of 290) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mom-1 (264 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.69 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.50 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.46 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.33 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.42 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.32 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.48 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.59 sec) HeH-cdft-5.inp 0.1451730892938 OK ( 0.82 sec) HeH-cdft-6.inp 0.1451730892935 OK ( 0.88 sec) HeH-cdft-7.inp 0.1451730892935 OK ( 0.83 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.29 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-2 (252 of 290) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/TAMC/regtest (265 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.82 sec) ch4-gapw-issc-2.inp 0.1124123675279338E+01 OK ( 1.00 sec) no-gapw-issc-1.inp 0.2411487815414958E+03 OK ( 0.96 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.38 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.71 sec) he-polar-1.inp 0.136258E+02 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-spin-spin-1 (260 of 290) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-13 (266 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.24 sec) c_32_B6Cu.inp - OK ( 0.09 sec) c_32_BaHg11.inp - OK ( 0.16 sec) c_32_bcc.inp - OK ( 0.07 sec) c_32_bcristobalite.inp - OK ( 0.23 sec) c_32_Ca33Ge.inp - OK ( 0.21 sec) c_32_Ca7Ge.inp - OK ( 0.33 sec) c_32_causterite.inp - OK ( 0.18 sec) c_32_cferrite.inp - OK ( 0.74 sec) c_32_Cr23C6.inp - OK ( 0.53 sec) c_32_Cr3Si.inp - OK ( 0.08 sec) c_32_CsCl.inp - OK ( 0.07 sec) c_32_Cu2Mg.inp - OK ( 0.23 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.16 sec) c_32_F3W3C.inp - OK ( 0.37 sec) c_32_fcc.inp - OK ( 0.12 sec) c_32_ferrite.inp - OK ( 0.13 sec) c_32_fluorite.inp - OK ( 0.24 sec) c_32_Ga4Ni3.inp - OK ( 0.34 sec) c_32_hausterite.inp - OK ( 0.18 sec) c_32_Heusler.inp - OK ( 0.41 sec) c_32_hferrite16.inp - OK ( 0.15 sec) c_32_hferrite54.inp - OK ( 0.25 sec) c_32_La2O3.inp - OK ( 0.11 sec) c_32_NaCl.inp - OK ( 0.18 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.26 sec) c_32_Pt3O4.inp - OK ( 0.09 sec) c_32_Sb2Tl7.inp - OK ( 0.15 sec) c_32_Si34.inp - OK ( 0.32 sec) c_32_Si46.inp - OK ( 0.18 sec) c_32_spinel.inp - OK ( 0.29 sec) c_32_UB12.inp - OK ( 0.26 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.04 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.07 sec) c_5_aSe.inp - OK ( 0.17 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.10 sec) c_5_Au5Mn2.inp - OK ( 0.04 sec) c_5_AuTe2.inp - OK ( 0.08 sec) c_5_B2Pd5.inp - OK ( 0.06 sec) c_5_bSe.inp - OK ( 0.09 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.04 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.12 sec) c_5_GeS2.inp - OK ( 0.07 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.04 sec) c_5_NiTi.inp - OK ( 0.03 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.49 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 ( 0.04 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.07 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.17 sec) c_8_AlF3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sym-4 (228 of 290) done in 44.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.60 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 2.11 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.43 sec) HeH-mixed-cdft-reversed-1.inp 616.641603575397 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-cdft-3-1 (258 of 290) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/NEB/regtest-1 (267 of 290) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS (268 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.12 sec) 2gly_DIIS-NEB.inp -2.62726002522034 OK ( 1.43 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 0.79 sec) 2gly_DIIS-SD-2.inp -1.06490775790865 OK ( 0.99 sec) 2gly_DIIS-DNEB.inp -1.91989337360326 OK ( 1.37 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/NEB/regtest-2 (256 of 290) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-11 (269 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 8.54 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-nmr-2 (257 of 290) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/FE/regtest-3 (270 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 0.42 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683762 OK ( 0.47 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232905 OK ( 0.77 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232906 OK ( 0.77 sec) h2o_ot_refine_3.inp -17.08884672065212 OK ( 0.32 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.28 sec) o2_ot_refine_3.inp -31.60858514413050 OK ( 0.44 sec) o2_ot_refine_4.inp -31.58768162895351 OK ( 0.37 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.19 sec) h2o_ot_precond_2.inp -16.06790080254975 OK ( 0.13 sec) h2o_ot_precond_3.inp -16.02559849783371 OK ( 0.17 sec) h2o_ot_precond_4.inp -15.85782186391534 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ot-refine-3 (261 of 290) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-spgr (271 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/TAMC/regtest dimer.inp -31.336010753146972 OK ( 5.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/TAMC/regtest (265 of 290) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sto (272 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS C.inp -5.33863059845550 OK ( 5.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS (268 of 290) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SWARM/regtest-glbopt-1 (273 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775374 OK ( 1.18 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.23 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.16 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/NEB/regtest-1 (267 of 290) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-properties/resp (274 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669215 OK ( 0.25 sec) h2o_ot_chol_diis_1.inp -17.13847256795214 OK ( 0.30 sec) h2o_ot_lwdn_1.inp -17.09607220197871 OK ( 0.24 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601361 OK ( 0.29 sec) o2_ot_chol_1.inp -31.70785812512629 OK ( 0.41 sec) o2_ot_chol_diis_1.inp -31.82229826058806 OK ( 0.48 sec) o2_ot_lwdn_1.inp -31.70373819277468 OK ( 0.36 sec) o2_ot_lwdn_diis_1.inp -31.81621403029271 OK ( 0.53 sec) h2o_ot_precond_2.inp -15.99989407904090 OK ( 0.12 sec) h2o_ot_precond_3.inp -15.99989407904090 OK ( 0.11 sec) h2o_ot_precond_5.inp -15.99918948167221 OK ( 0.15 sec) h2o_ot_precond_6.inp -15.99918948167220 OK ( 0.13 sec) h2o_ot_precond_7.inp -15.97103079420189 OK ( 0.15 sec) h2o_ot_precond_8.inp -15.97103079420189 OK ( 0.17 sec) h2o_ot_precond_10.inp -16.03148125390910 OK ( 0.12 sec) h2o_ot_precond_11.inp -16.03148125390909 OK ( 0.16 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.23 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.21 sec) no_ot_precond_5.inp -24.52785846600640 OK ( 0.24 sec) no_ot_precond_6.inp -24.52785846600640 OK ( 0.20 sec) no_ot_precond_7.inp -24.50843741735970 OK ( 0.27 sec) no_ot_precond_8.inp -24.50843741735971 OK ( 0.24 sec) no_ot_precond_10.inp -24.51330398781535 OK ( 0.22 sec) no_ot_precond_11.inp -24.51330398781535 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-ot-refine-2 (255 of 290) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-pao-3 (275 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 0.83 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 0.81 sec) h2o_pbe_mom_s2.inp -16.85959056543650 OK ( 0.89 sec) h2o_pbe_mom_s3.inp -16.81975343065703 OK ( 0.88 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 1.10 sec) h2o_pbe_mom_t2.inp -16.87080862224983 OK ( 0.93 sec) h2o_pbe_mom_t3.inp -16.82720533371021 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-mom-1 (264 of 290) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/DFTB/regtest-debug (276 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-spgr copper.inp 225 OK ( 1.81 sec) quartz.inp 154 OK ( 2.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-spgr (271 of 290) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/optimize_input/regtest-1 (277 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.30 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.17 sec) LJ10_mincrawl_1.inp -0.28422348E-01 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SWARM/regtest-glbopt-1 (273 of 290) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/FE/regtest-2 (278 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sto H2O_t1.inp -75.65968909944417 OK ( 3.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sto (272 of 290) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-lsroks (279 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.55 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.57 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.37 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.36 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.31 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.35 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.35 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.32 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-9 (263 of 290) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/NEB/regtest-3 (280 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/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 ( 0.30 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.23 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.31 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.34 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-11 (269 of 290) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-linearscaling (281 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 6.99 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.06 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-13 (266 of 290) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest-3-1 (282 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.26 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.22 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.47 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/DFTB/regtest-debug (276 of 290) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-lrigpw (283 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 5.14 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 3.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/FE/regtest-3 (270 of 290) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-field (284 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.07 sec) driver.inp 0.1072347063760515E+03 OK ( 0.45 sec) driver-restart.inp 0.1076965059321606E+03 OK ( 0.81 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/optimize_input/regtest-1 (277 of 290) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-gauss (285 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-lsroks O2.inp -31.43642997434279 OK ( 2.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-lsroks (279 of 290) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-gal19 (286 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.80 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/NEB/regtest-3 (280 of 290) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-gal21 (287 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.91 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.55 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.54 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.56 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-pao-3 (275 of 290) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-fftw (288 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097811 OK ( 1.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QMMM/QS/regtest-lrigpw (283 of 290) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/ATOM/regtest-libxc (289 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-field efield.inp - OK ( 0.13 sec) dfield.inp - OK ( 0.08 sec) efield_md.inp 0.374760458659E-02 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-field (284 of 290) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.56 sec) CH3OH_periodic.inp 2.456029 OK ( 0.39 sec) graphite.inp -1.073313 OK ( 1.88 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.44 sec) graphite_REPEAT.inp 0.006058 OK ( 1.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-properties/resp (274 of 290) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-spgr (290 of 290) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.59 sec) w3-filter.inp -51.14051793253208 OK ( 1.07 sec) w3-filter-2.inp -78.30555080313509 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-linearscaling (281 of 290) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171388 OK ( 1.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-gal19 (286 of 290) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 4.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/FE/regtest-2 (278 of 290) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555815 OK ( 0.27 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.14 sec) H2.inp -0.037305167769230 OK ( 0.10 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/SE/regtest-3-1 (282 of 290) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.04 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/ATOM/regtest-libxc (289 of 290) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-fftw H2-big-1.inp -28.149134408985862 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-fftw (288 of 290) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.10 sec) zro_print_atoms.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-spgr (290 of 290) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.20 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 ( 0.13 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.18 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.18 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.18 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.14 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.19 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 ( 0.15 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.13 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.18 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-excl-R (241 of 290) done in 43.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-gal21 test_gal21.inp -2.729695004946025 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-gal21 (287 of 290) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/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 ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.18 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.14 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 ( 0.17 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.17 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 ( 0.17 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 ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.14 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-excl-G (243 of 290) done in 42.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.10 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.04 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 1.01 sec) c_10_Bi2Te3.inp - OK ( 0.03 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.06 sec) c_10_Fe7W6.inp - OK ( 0.08 sec) c_10_H3Ho.inp - OK ( 0.13 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.07 sec) c_10_Mo2B5.inp - OK ( 0.06 sec) c_10_omega.inp - OK ( 0.03 sec) c_10_WC.inp - OK ( 0.03 sec) c_12_Al2CdS4.inp - OK ( 0.03 sec) c_12_BPO4.inp - OK ( 0.06 sec) c_13_MoNi4.inp - OK ( 0.04 sec) c_13_PdS.inp - OK ( 0.08 sec) c_13_Te4Ti5.inp - OK ( 0.05 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.18 sec) c_14_ST12.inp - OK ( 0.04 sec) c_15_BaS3.inp - OK ( 0.03 sec) c_15_chalcopyrite.inp - OK ( 0.04 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.04 sec) c_17_Al2Cu.inp - OK ( 0.05 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.07 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.05 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.29 sec) c_17_bBeO.inp - OK ( 0.10 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.12 sec) c_17_Cu2Sb.inp - OK ( 0.06 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.08 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.05 sec) c_17_In2S3.inp - OK ( 0.13 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.08 sec) c_17_Mn12Th.inp - OK ( 0.09 sec) c_17_Mn3O4.inp - OK ( 0.10 sec) c_17_MoB.inp - OK ( 0.05 sec) c_17_MoSi2.inp - OK ( 0.03 sec) c_17_N2.inp - OK ( 0.04 sec) c_17_NbNi8.inp - OK ( 0.05 sec) c_17_NbP.inp - OK ( 0.03 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sym-1 (253 of 290) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.05 sec) c_27_CdSb.inp - OK ( 0.05 sec) c_27_Cementite.inp - OK ( 0.08 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.08 sec) c_27_CrB.inp - OK ( 0.05 sec) c_27_Cu3Sb.inp - OK ( 0.04 sec) c_27_CuSbS2.inp - OK ( 0.07 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.04 sec) c_27_FeB.inp - OK ( 0.06 sec) c_27_FeS2.inp - OK ( 0.03 sec) c_27_Ga3Pt5.inp - OK ( 0.06 sec) c_27_GeS.inp - OK ( 0.05 sec) c_27_gPu.inp - OK ( 0.02 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.05 sec) c_27_MgB2C2.inp - OK ( 0.23 sec) c_27_MgB4.inp - OK ( 0.13 sec) c_27_MnP.inp - OK ( 0.05 sec) c_27_MoPt2.inp - OK ( 0.03 sec) c_27_PbCl2.inp - OK ( 0.06 sec) c_27_PtSn4.inp - OK ( 0.05 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.06 sec) c_27_Sb2S3.inp - OK ( 0.07 sec) c_27_sGa.inp - OK ( 0.02 sec) c_27_SnS.inp - OK ( 0.04 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.10 sec) c_27_TiS2.inp - OK ( 0.05 sec) c_27_TlF.inp - OK ( 0.03 sec) c_28_aHg.inp - OK ( 0.03 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 ( 0.08 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.04 sec) c_28_Ga4Ni.inp - OK ( 0.09 sec) c_28_NH3.inp - OK ( 0.11 sec) c_28_NiSSb.inp - OK ( 0.06 sec) c_29_Al12W.inp - OK ( 0.08 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.29 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.06 sec) c_2_aPu.inp - OK ( 0.09 sec) c_2_Cf.inp - OK ( 0.02 sec) c_2_P2I4.inp - OK ( 0.02 sec) c_31_aMn.inp - OK ( 0.17 sec) c_31_AsCu3S4.inp - OK ( 0.05 sec) c_31_C3Pu2.inp - OK ( 0.11 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.09 sec) c_31_Fe4C.inp - OK ( 0.05 sec) c_31_MgAgAs.inp - OK ( 0.06 sec) c_31_MgSnCu4.inp - OK ( 0.05 sec) c_31_SiF4.inp - OK ( 0.03 sec) c_31_sulvanite.inp - OK ( 0.03 sec) c_31_zincblende.inp - OK ( 0.04 sec) c_32_Ag2O.inp - OK ( 0.04 sec) c_32_aPo.inp - OK ( 0.02 sec) c_32_aReO3.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sym-3 (250 of 290) done in 35.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.07 sec) c_17_sCrFe.inp - OK ( 0.20 sec) c_17_SeTl.inp - OK ( 0.04 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.04 sec) c_17_TCC.inp - OK ( 0.07 sec) c_17_ThH2.inp - OK ( 0.03 sec) c_17_V4Zn5.inp - OK ( 0.09 sec) c_17_zircon.inp - OK ( 0.10 sec) c_1_AsKSe2.inp - OK ( 0.05 sec) c_1_FeS2.inp - OK ( 0.05 sec) c_21_bainite.inp - OK ( 0.06 sec) c_21_bquartz.inp - OK ( 0.07 sec) c_21_CrSi2.inp - OK ( 0.05 sec) c_21_Mg2Ni.inp - OK ( 0.05 sec) c_22_Al5C3N.inp - OK ( 0.10 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.05 sec) c_22_moissanite6.inp - OK ( 0.08 sec) c_22_wurzite.inp - OK ( 0.02 sec) c_23_calcite.inp - OK ( 0.08 sec) c_23_Fe2P.inp - OK ( 0.04 sec) c_23_KAgCN2.inp - OK ( 0.12 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.04 sec) c_24_AlCCr2.inp - OK ( 0.07 sec) c_24_AlN3Ti4.inp - OK ( 0.08 sec) c_24_AsTi.inp - OK ( 0.07 sec) c_24_BNk.inp - OK ( 0.04 sec) c_24_CaCu5.inp - OK ( 0.05 sec) c_24_CaIn2.inp - OK ( 0.05 sec) c_24_CMo.inp - OK ( 0.09 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.03 sec) c_24_CuS.inp - OK ( 0.08 sec) c_24_graphite.inp - OK ( 0.06 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.07 sec) c_24_lavesC14.inp - OK ( 0.07 sec) c_24_lavesC36.inp - OK ( 0.14 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.06 sec) c_24_londsalite.inp - OK ( 0.05 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.04 sec) c_24_Ni3Sn.inp - OK ( 0.06 sec) c_24_NiAs.inp - OK ( 0.06 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.08 sec) c_24_W2B5.inp - OK ( 0.08 sec) c_25_AgAuSe.inp - OK ( 0.04 sec) c_25_AlPS4.inp - OK ( 0.03 sec) c_25_BaS3.inp - OK ( 0.04 sec) c_27_aIrV.inp - OK ( 0.03 sec) c_27_aNp.inp - OK ( 0.03 sec) c_27_aS.inp - OK ( 0.08 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.02 sec) c_27_C3Cr7.inp - OK ( 0.16 sec) c_27_CaCl2.inp - OK ( 0.02 sec) c_27_CaTiO3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sym-2 (254 of 290) done in 34.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/Fist/regtest-gauss (285 of 290) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.05 sec) c_8_Fe2P.inp - OK ( 0.04 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.07 sec) c_9_moissanite.inp - OK ( 0.06 sec) c_9_NiS.inp - OK ( 0.04 sec) c_s24_CrCl3.inp - OK ( 0.11 sec) G_C1.inp - OK ( 0.01 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.01 sec) G_C3h.inp - OK ( 0.01 sec) G_C3.inp - OK ( 0.01 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.01 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.01 sec) G_C6.inp - OK ( 0.01 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.01 sec) G_C8h.inp - OK ( 0.02 sec) G_C8.inp - OK ( 0.02 sec) G_C8v.inp - OK ( 0.01 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.01 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.01 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.01 sec) G_D3h.inp - OK ( 0.01 sec) G_D3.inp - OK ( 0.01 sec) G_D4d.inp - OK ( 0.01 sec) G_D4h.inp - OK ( 0.01 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.01 sec) G_D5h.inp - OK ( 0.01 sec) G_D5.inp - OK ( 0.01 sec) G_D6d.inp - OK ( 0.01 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.01 sec) G_D7d.inp - OK ( 0.01 sec) G_D7h.inp - OK ( 0.01 sec) G_D7.inp - OK ( 0.01 sec) G_D8d.inp - OK ( 0.01 sec) G_D8h.inp - OK ( 0.01 sec) G_D8.inp - OK ( 0.01 sec) G_Dinfh.inp - OK ( 0.01 sec) G_Ih.inp - OK ( 0.01 sec) G_I.inp - OK ( 0.05 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.01 sec) G_O.inp - OK ( 0.01 sec) G_S4.inp - OK ( 0.01 sec) G_S6.inp - OK ( 0.01 sec) G_S8.inp - OK ( 0.01 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.01 sec) G_T.inp - OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/tests/QS/regtest-sym-5 (262 of 290) done in 29.00 sec awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/status/REGTEST_TASK_RESULT-QS-regtest-ri-rpa (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/status/REGTEST_TASK_RESULT-QS-regtest-ri-rpa (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/status/REGTEST_TASK_RESULT-QS-regtest-ri-rpa (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/status/REGTEST_TASK_RESULT-QS-regtest-ri-rpa (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/status/REGTEST_TASK_RESULT-xTB-regtest-3 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/status/REGTEST_TASK_RESULT-xTB-regtest-3 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/status/REGTEST_TASK_RESULT-xTB-regtest-3 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/status/REGTEST_TASK_RESULT-xTB-regtest-3 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/status/REGTEST_TASK_RESULT-xTB-regtest-4 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/status/REGTEST_TASK_RESULT-xTB-regtest-4 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/status/REGTEST_TASK_RESULT-xTB-regtest-4 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/status/REGTEST_TASK_RESULT-xTB-regtest-4 (No such file or directory) -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-10-25_19-38-19 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=97.24, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=31.468400000000074, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=22.3452, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=15.688999999999979, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=10.84500000000001, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=6.546000000000003, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3546 Total number of tests 3546 GREPME 0 0 3546 0 3546 X Summary: correct: 3546 / 3546; 17min Status: OK -------------------------------------------------------------------------- Regtest took 1020.00 seconds. -------------------------------------------------------------------------- Mon Oct 25 19:55:18 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-10-25 19:55:18+00:00