StartDate: 2021-04-21 12:33:24+00:00 CpuId: 32x Intel Xeon W 2000 / Scalable Bronze 3000 / Silver 4000 / Gold 5000 / 6000 / Platinum 8000 (Skylake), 14nm CommitSHA: 4ceb55d7728e483bd4825e6faf97f65e69b001d5 CommitTime: 2021-04-20 23:57:53 +0200 CommitAuthor: Ole Schütt CommitSubject: grid: Refactor GPU backend Trying to pull image cp2k-toolchain-gcc8... success :-) Trying to pull image cp2k-gcc8... image not found. #################### Building Image cp2k-gcc8 #################### Dockerfile: /tools/docker/Dockerfile.test_ssmp Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-gcc8-arch-f73:gittree-27ae894-buildargs-1e040eb Sending build context to Docker daemon 74.24kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 97bd6bbe3383 Step 3/9 : WORKDIR /workspace ---> Running in c853638cf36c Removing intermediate container c853638cf36c ---> e7c7e7cddf1f Step 4/9 : COPY ./scripts/install_basics.sh . ---> 7449d0daf60d Step 5/9 : RUN ./install_basics.sh ---> Running in 8862071d2a9d 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 ... 19265 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-14_amd64.deb ... Unpacking libpopt0:amd64 (1.16-14) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.3-8_amd64.deb ... Unpacking rsync (3.1.3-8) ... Setting up libpopt0:amd64 (1.16-14) ... Setting up rsync (3.1.3-8) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Processing triggers for libc-bin (2.31-0ubuntu9.2) ... done. Cloning cp2k repository... done. Removing intermediate container 8862071d2a9d ---> 0f26060d715f Step 6/9 : COPY ./scripts/install_regtest.sh . ---> 2188ed7d4ead Step 7/9 : RUN ./install_regtest.sh local ssmp ---> Running in dfe6dc4bf8c6 './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' Warming cache by trying to compile... done. Removing intermediate container dfe6dc4bf8c6 ---> 618406d77b51 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> ca2fe344982b Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"] ---> Running in b857a20493a1 Removing intermediate container b857a20493a1 ---> a2b49330b2d0 Successfully built a2b49330b2d0 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-gcc8-arch-f73:gittree-a03e945-buildargs-cce0efc Pushing image cp2k-gcc8... done. #################### Running Image cp2k-gcc8 #################### ========== Fetching Git Commit ========== CommitSHA: 4ceb55d7728e483bd4825e6faf97f65e69b001d5 CommitTime: 2021-04-20 23:57:53 +0200 CommitAuthor: Ole Schütt CommitSubject: grid: Refactor GPU backend ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 54 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 Wed Apr 21 12:52:51 UTC 2021 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 1 OMP_NUM_THREADS = 2 cp2k_run_prefix = cp2k_run_postfix = cp2k_prefix = /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp cp2k_postfix = cp2k_version = ssmp dir_triplet = local job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: 4ceb55d7728e483bd4825e6faf97f65e69b001d5 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: 46cd0928465ee6bf21d82e5aac0a1970dcb54501 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2021-04-20 23:57:53 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: grid: Refactor GPU backend --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115556 115556 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = 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-5.1.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -std=c11 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I/opt/cp2k-toolchain/install/spglib-1.16.0/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/lib' -L'/opt/cp2k-toolchain/install/libxc-5.1.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.3/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -L'/opt/cp2k-toolchain/install/spglib-1.16.0/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 8.4.0-3ubuntu2) 8.4.0 Copyright (C) 2018 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (ssmp) =========== gcc --version gcc (Ubuntu 8.4.0-3ubuntu2) 8.4.0 Copyright (C) 2018 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (ssmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.34 Copyright (C) 2020 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (ssmp) ========== make --version GNU Make 4.2.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2016 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (ssmp) ========= /usr/bin/env python3 --version Python 3.8.5 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0 (2020-12-09) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=ssmp (make output is written to /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/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 (0x00007ffe04a79000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007f7e66b42000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f7e66b37000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f7e66b14000) libfftw3.so.3 => /lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007f7e6690e000) libfftw3_omp.so.3 => /lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007f7e66903000) libopenblas.so.0 => /lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007f7e64776000) libstdc++.so.6 => /lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f7e64595000) libgfortran.so.5 => /lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007f7e642cd000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f7e6417e000) libgomp.so.1 => /lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f7e6413c000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f7e6411f000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f7e63f2d000) /lib64/ld-linux-x86-64.so.2 (0x00007f7e6af46000) libquadmath.so.0 => /lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f7e63ee3000) -------------------------------------------------------------------------- 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-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QMMM/QS/regtest-cdft : missing required feature : parallel Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-cdft-3 : missing required feature : parallel Skipping QS/regtest-cdft-3 : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-rma-3D : missing required feature : mpi3 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping QS/regtest-elpa : missing required feature : elpa Skipping Fist/regtest-quip : missing required feature : quip Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/test/UNIT/parallel_rng_types_unittest (1 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/UNIT/parallel_rng_types_unittest (1 of 262) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/test/UNIT/memory_utilities_unittest (2 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/UNIT/memory_utilities_unittest (2 of 262) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/test/UNIT/libcp2k_unittest (3 of 262) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/test/UNIT/grid_unittest (4 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-grid (5 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-corr_dipm (6 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-admm-gapw (7 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/UNIT/libcp2k_unittest (3 of 262) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/UNIT/grid_unittest grid_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/UNIT/grid_unittest (4 of 262) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-rs-dhft (8 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sos-mp2-lr (9 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-rpa-lr (10 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mp2-lr (11 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-xastdp (12 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gw2x (13 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-negf (14 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-negf-fft (15 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ri-rpa-axk (16 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ri-rpa-rse (17 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-hirshfeld (18 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-embed (19 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-pod (20 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615065 OK ( 1.42 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.47 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.49 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.28 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.31 sec) HeH-cdft-3.inp 1.197176182558 OK ( 0.41 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-hirshfeld (18 of 262) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-debug-1 (21 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143943 OK ( 6.29 sec) H2O-srLDAlrMP2.inp -14.953293495366095 OK ( 7.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-rs-dhft (8 of 262) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-debug-2 (22 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753357 OK ( 11.28 sec) Cubic_RPA_RSE_H2.inp -1.174785704101150 OK ( 2.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ri-rpa-rse (17 of 262) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-debug-3 (23 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 4.26 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 17.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-corr_dipm (6 of 262) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-diag (24 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661939 OK ( 11.14 sec) H2O-sos-mp2-lr.inp -16.861066997407978 OK ( 10.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sos-mp2-lr (9 of 262) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/xTB/regtest-1 (25 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254477700 OK ( 0.21 sec) simple_non-ortho_grid_validate.inp -18.04976254477474 OK ( 0.36 sec) simple_non-ortho_grid_ref.inp -18.04976254477433 OK ( 0.31 sec) simple_non-ortho_grid_dgemm.inp -18.05635361765993 OK ( 0.50 sec) simple_ortho_grid_auto.inp -21.04944231395059 OK ( 0.76 sec) simple_ortho_grid_validate.inp -21.04944231395060 OK ( 0.79 sec) simple_ortho_grid_ref.inp -21.04944231395060 OK ( 0.62 sec) simple_ortho_grid_dgemm.inp -21.04944231897074 OK ( 0.64 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472391001 OK ( 6.02 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857472591239 OK ( 7.59 sec) H2O-1_ortho_grid_auto.inp -17.17857476450144 OK ( 5.08 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476455105 OK ( 5.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-grid (5 of 262) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/xTB/regtest-2 (26 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265871 OK ( 6.72 sec) H2O-mp2-gpw-lr.inp -16.964068900721958 OK ( 4.68 sec) H2O-ri-mp2-lr.inp -16.861821881785993 OK ( 7.31 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033302 OK ( 16.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mp2-lr (11 of 262) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/xTB/regtest-3 (27 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958559894 OK ( 7.74 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018873 OK ( 5.06 sec) H2O-rpa-axk-lr.inp -16.840956522834681 OK ( 16.32 sec) H2O-rpa-cubic-lr.inp -16.867724875643603 OK ( 9.11 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482754060 OK ( 3.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-rpa-lr (10 of 262) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/xTB/regtest-4 (28 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-negf li_chain.inp - OK ( 46.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-negf (14 of 262) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/xTB/regtest-5 (29 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 52.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-negf-fft (15 of 262) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/xTB/regtest-debug (30 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405787840 OK ( 29.41 sec) RPA_AXK_H2O_svd.inp -17.230359322892390 OK ( 28.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ri-rpa-axk (16 of 262) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-almo-strong (31 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501148 OK ( 1.48 sec) H2O-32-xtb-ls-2.inp -46.150675466617471 OK ( 0.71 sec) H2O-32-xtb-ls-3.inp -92.315985244652211 OK ( 0.64 sec) H2O-32-xtb-ls-4.inp -92.315984055047522 OK ( 0.82 sec) H2O-32-xtb-ls-5.inp -92.315984900840093 OK ( 0.79 sec) H2O-32-xtb-ls-6.inp -92.315984055047522 OK ( 0.75 sec) H2O-32-xtb-ls-7.inp -92.315984880279274 OK ( 0.81 sec) H2O-32-xtb-ls-8.inp -92.315984903564328 OK ( 1.01 sec) H2O-xtb-tc2-1.inp -92.315984177510984 OK ( 0.79 sec) H2O-xtb-tc2-2.inp -92.315984177511268 OK ( 0.73 sec) H2O-32-xtb-trs4.inp -46.150675498649122 OK ( 0.44 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649122 OK ( 0.47 sec) h2o_vib.inp 1465.675518 OK ( 4.32 sec) tmol.inp -41.908538858132431 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/xTB/regtest-4 (28 of 262) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-5 (32 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.90 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 3.12 sec) H2O-field.inp - OK ( 7.09 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.86 sec) HF-field.inp -5.62817044142138 OK ( 1.74 sec) HF-field-gopt.inp -5.66007154646120 OK ( 0.98 sec) HF-field-debug.inp - OK ( 11.16 sec) HF-dfilter-debug.inp - OK ( 5.92 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 2.16 sec) HF-dfield.inp -5.66099020966660 OK ( 1.06 sec) HF-dfield-debug.inp - OK ( 6.14 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.24 sec) HF-loc-field-gopt.inp -5.66976248370778 OK ( 1.22 sec) HF-loc-field-debug.inp - OK ( 1.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/xTB/regtest-2 (26 of 262) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Pimd/regtest-1 (33 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.24 sec) h2o_rtp.inp -5.76549019124210 OK ( 6.47 sec) h2o_emd.inp -5.76683221354592 OK ( 3.53 sec) si8_wan.inp -14.36403406802524 OK ( 2.20 sec) si_kp.inp -14.75266668155259 OK ( 4.16 sec) tmol.inp -41.90853885813245 OK ( 0.87 sec) ch2o.inp -7.84456570305607 OK ( 0.24 sec) ch2o_print.inp -7.84456570305607 OK ( 0.35 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.24 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.64 sec) ch2o_loc.inp -13.55045387785757 OK ( 1.13 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.77 sec) si_print.inp -14.75266668154355 OK ( 3.10 sec) si_band.inp -14.75266668154355 OK ( 3.73 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.31 sec) graphite-stm.inp -7.91352193418837 OK ( 4.14 sec) si_dos.inp -14.75266668154355 OK ( 2.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/xTB/regtest-3 (27 of 262) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Pimd/regtest-2 (34 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 35.96 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 37.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-debug-3 (23 of 262) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mp2-grad (35 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 7.87 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 8.90 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 7.63 sec) O2-HF-uks.inp 524.866496 OK ( 3.76 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 25.90 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 4.60 sec) Ne-pbc-truncated.inp 919.922795 OK ( 5.28 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 10.13 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 12.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gw2x (13 of 262) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-kp-2 (36 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102490 OK ( 0.81 sec) He2H-cdft-state-1a.inp 1.594524947128 OK ( 2.01 sec) He2H-cdft-state-1b.inp 0.515235783264 OK ( 3.52 sec) He2H-cdft-state-2a.inp 1.994632273684 OK ( 3.39 sec) He2H-cdft-state-2b.inp 1.852668458837 OK ( 1.47 sec) He2H-mixed-cdft-1.inp -6.84813719585267 OK ( 1.30 sec) He2H-mixed-cdft-2.inp -7.90368524088557 OK ( 1.26 sec) He2H-mixed-cdft-3.inp -5.78009324693016 OK ( 1.09 sec) He2H-mixed-cdft-4.inp -6.73674733865080 OK ( 5.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-5 (32 of 262) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-pao-2 (37 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716967 OK ( 10.82 sec) bn.inp -50.599959228811926 OK ( 11.94 sec) BNH2-sheet.inp -13.641848377424125 OK ( 8.01 sec) FH-chain.strong.inp -98.638850796748187 OK ( 3.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-almo-strong (31 of 262) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-tddfpt-2 (38 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212970 OK ( 12.53 sec) helium-pbe-4A.inp -5.08059541355300 OK ( 17.57 sec) helium-pbe-5A.inp -5.08297666383308 OK ( 10.58 sec) ethylene-pbe-4A.inp -26.56120428945603 OK ( 15.10 sec) furane-pbe-4A.inp -80.83277823390648 OK ( 41.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-pod (20 of 262) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-tddfpt-3 (39 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.46 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.50 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.69 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 6.11 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.79 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.58 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 1.22 sec) ch3br_nonbond.inp -11.78062802267188 OK ( 0.25 sec) ch3br_atprop_nonbond.inp -11.78101985876919 OK ( 30.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/xTB/regtest-debug (30 of 262) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-p-efield (40 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.23 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.36 sec) ch2o_lsd.inp -7.19650182424156 OK ( 2.24 sec) ch2o_smear.inp -7.19650182424156 OK ( 1.82 sec) tmol.inp -41.90853885813245 OK ( 0.84 sec) h2.inp -1.03458111733093 OK ( 0.42 sec) h2_kab.inp -0.99816595710836 OK ( 0.47 sec) h2o-md.inp -185.14802701162745 OK ( 13.70 sec) h2o_str.inp -5.76547341028039 OK ( 4.38 sec) h2o-atprop.inp -185.16704903779566 OK ( 14.05 sec) h2o-atprop0.inp -187.45499307089045 OK ( 2.07 sec) si_geo.inp -14.55678348978413 OK ( 3.07 sec) si_kp.inp -14.75431646565682 OK ( 33.55 sec) h2o_dimer.inp -11.54506384130838 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/xTB/regtest-1 (25 of 262) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mp2-stress (41 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 9.59 sec) h2o_polar.inp 0.164538039002E+02 OK ( 13.18 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 7.04 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 9.09 sec) h2o_gga.inp 0.163373158130E+02 OK ( 28.38 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 33.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-debug-1 (21 of 262) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ri-rpa (42 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918427 OK ( 6.13 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918426 OK ( 7.34 sec) CH3-BP-CAUCHY.inp -7.34857884918430 OK ( 7.67 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959403 OK ( 5.52 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 11.75 sec) H2O-ADMMP-OPTX.inp -16.84585714177488 OK ( 3.37 sec) O2-triplet-ADMMS.inp -31.32005439271593 OK ( 24.89 sec) MD-1.inp -8.05212222523801 OK ( 20.29 sec) H2-geo-ALL.inp -1.15560300364722 OK ( 13.99 sec) MD-2-ALL.inp -8.05318571883489 OK ( 15.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-admm-gapw (7 of 262) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-kg (43 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846813 OK ( 2.14 sec) He2-cdft-diag-1.inp -4.526329437291809 OK ( 2.88 sec) He2-cdft-diag-2.inp -4.526329530761160 OK ( 2.37 sec) He2-mixed-cdft-diag-1.inp 444.493157682006 OK ( 1.67 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 1.54 sec) He2-mixed-cdft-diag-3.inp 444.493471275982 OK ( 1.55 sec) He2-mixed-cdft-diag-5.inp 444.493471275983 OK ( 1.59 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 1.67 sec) He2-mixed-cdft-diag-7.inp 535.869873289153 OK ( 1.53 sec) He2-cdft-alphabeta-diag-1.inp -3.044689111393436 OK ( 2.31 sec) He2-cdft-alphabeta-diag-2.inp -3.044689416549418 OK ( 2.39 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790279052 OK ( 1.69 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520763 OK ( 13.69 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492509 OK ( 12.56 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075425241 OK ( 15.18 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177383 OK ( 15.62 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401503 OK ( 8.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-diag (24 of 262) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ec (44 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 1.25 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.29 sec) H2O-B3LYP-full.inp 519.822873 OK ( 8.06 sec) H2O-B3LYP-full-restart.inp - OK ( 1.18 sec) CO-PBE0.inp 519.471902 OK ( 6.15 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 14.07 sec) H2O-32-ot_solver.inp 500.422869 OK ( 19.11 sec) Ne-pbc-truncated.inp 890.773794 OK ( 4.81 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.48 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 3.83 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 5.47 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 4.78 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 20.47 sec) CH3-PBE-uks.inp 265.243341 OK ( 18.71 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 3.52 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 3.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-xastdp (12 of 262) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-4 (45 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331289426E+02 OK ( 33.70 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 33.97 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 15.38 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 41.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-debug-2 (22 of 262) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-8 (46 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 11.02 sec) ch2o_t2.inp 0.241502E+00 OK ( 16.33 sec) ch2o_t3.inp 0.182932E+00 OK ( 8.38 sec) ch2o_t4.inp 0.241502E+00 OK ( 5.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-tddfpt-3 (39 of 262) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-2-3 (47 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.84964 OK ( 8.66 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21160 OK ( 6.72 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 9.97 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.23197 OK ( 6.79 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87160 OK ( 10.41 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86884 OK ( 9.10 sec) no_pbe_uks_d_tddfpt.inp 0.28494 OK ( 7.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-tddfpt-2 (38 of 262) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sccs-3 (48 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545766318E-01 OK ( 5.83 sec) H2O_stress_numdiag_mme.inp 7.69446729444E-02 OK ( 10.50 sec) H2_stress_num.inp -3.92969741621E+00 OK ( 15.72 sec) H2_stress_num_mme.inp -1.10026731731E+00 OK ( 11.19 sec) CH3_stress_an.inp 1.66383007592E+01 OK ( 14.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mp2-stress (41 of 262) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-5 (49 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048717 OK ( 11.36 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110424 OK ( 14.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sccs-3 (48 of 262) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hfx (50 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153530 OK ( 1.19 sec) H2_H2O_ec.inp -18.464108628179222 OK ( 2.77 sec) H2_H2O_ecprim.inp -18.407102543305768 OK ( 2.02 sec) 2H2O_ecmao.inp -34.083890171069200 OK ( 9.80 sec) 2H2O_ecmao2.inp -34.502439004067909 OK ( 33.71 sec) H2O_ec.inp -17.262953794247263 OK ( 1.89 sec) HF_ec_dipole.inp -24.891706036835366 OK ( 5.11 sec) HF_ec_field.inp -24.890870603139483 OK ( 5.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ec (44 of 262) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hfx-2 (51 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159455311 OK ( 13.89 sec) H2O_grad_gpw.inp -16.990049538423637 OK ( 14.08 sec) H2_H2_no_freeHFX.inp -2.307711033963860 OK ( 8.71 sec) O2_dyn.inp -31.519148246527095 OK ( 7.75 sec) O2_dyn_mme.inp 0.50585576 OK ( 13.43 sec) CH_dyn_screen.inp -5.700371305313854 OK ( 11.38 sec) MOM_MP2_geoopt.inp -13.969021708843760 OK ( 11.28 sec) H2O_MD_mme.inp -17.056807611794611 OK ( 19.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mp2-grad (35 of 262) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-7-1 (52 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 1.17 sec) H2O-sl.inp -16.68704759379986 OK ( 1.92 sec) H2O-lsd-c.inp -16.68704759379992 OK ( 1.50 sec) H2O-lsd-sl.inp -16.68704759379985 OK ( 2.11 sec) H2O-lsd-c_ic.inp -16.68704759379992 OK ( 1.53 sec) H2O-lsd-sl_ic.inp -16.68704759379986 OK ( 1.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hfx-2 (51 of 262) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mom-2 (53 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385553166 OK ( 13.56 sec) H2O_H2_pbe_mp2.inp -18.317851247007152 OK ( 20.10 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682816682 OK ( 7.86 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805935612 OK ( 56.39 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711923 OK ( 7.69 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558191 OK ( 7.39 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244875 OK ( 13.86 sec) H2O_H2_pbe_grid.inp -18.324624975505753 OK ( 13.30 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387298 OK ( 6.74 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378213 OK ( 6.02 sec) H_H_given_embed.inp -0.490806789474800 OK ( 2.27 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765984 OK ( 22.58 sec) H2O_H2_pbe_FAB.inp -18.382658543410376 OK ( 17.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-embed (19 of 262) done in 207.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gw (54 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376186 OK ( 9.54 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244158 OK ( 7.69 sec) RI_RPA_CH3.inp -7.415612316029161 OK ( 10.29 sec) RI_RPA_H2O_SYRK.inp -17.145691221376183 OK ( 8.32 sec) RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 2.92 sec) RI_RPA_H2O_minimax.inp -17.145691263471381 OK ( 8.52 sec) RI_RPA_H2O_PBE0.inp -17.122863632433706 OK ( 9.70 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055699 OK ( 11.88 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745469 OK ( 4.34 sec) RI_RPA_H2O_svd.inp -17.145632690184982 OK ( 8.30 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845842 OK ( 5.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ri-rpa (42 of 262) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-rel (55 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-kg H2_MD.inp -3.154884531380479 OK ( 11.51 sec) H2_MD-2.inp -3.154888068371246 OK ( 8.51 sec) H2_MD-3.inp -2.128219668105999 OK ( 6.05 sec) H2-libxc.inp -3.045353063882905 OK ( 0.61 sec) H2-libxc-ot.inp -3.045353063674068 OK ( 1.94 sec) H2-libxc-diag.inp -3.045353063886810 OK ( 1.43 sec) geo-phase-1.inp -2.229629661111627 OK ( 13.28 sec) geo-phase-2.inp - OK ( 0.13 sec) H2_KG-1.inp -3.085715087444292 OK ( 0.80 sec) H2_KG-2.inp -3.226998412953539 OK ( 3.13 sec) H2_H2O-xcLC.inp -18.143825548681008 OK ( 1.30 sec) H2_H2O-xcLLP.inp -18.143534965542067 OK ( 1.13 sec) H2_H2O-xcPW86.inp -18.143043341041842 OK ( 1.05 sec) H2_H2O-xcPW91.inp -18.142668217740212 OK ( 1.06 sec) H2_H2O-xcT92.inp -18.143724635395113 OK ( 1.06 sec) H2_H2O_ks.inp -18.130229623675387 OK ( 2.30 sec) H2_H2O_lsks.inp -18.130225855669178 OK ( 1.98 sec) H2-none.inp -3.359679872098785 OK ( 1.62 sec) H2_H2O-vdW.inp -18.149003391709375 OK ( 1.44 sec) H2_H2O-lri.inp 0.00011458 OK ( 5.48 sec) H2_H2O-kglri.inp -18.315742970841480 OK ( 5.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-kg (43 of 262) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-admm-qps (56 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861291 OK ( 2.77 sec) H2O-field-gopt-lsd.inp -16.84348812829895 OK ( 4.32 sec) H2O-field.inp -15.90320150373302 OK ( 0.63 sec) H2O-field-lsd.inp -15.92914916395198 OK ( 1.17 sec) HF-field.inp -24.70767796237126 OK ( 4.53 sec) HF-field-gopt.inp -24.70292863028887 OK ( 12.27 sec) HF-field-debug.inp - OK ( 21.28 sec) HF-dfilter-debug.inp - OK ( 12.86 sec) HF-dfield-gopt.inp -24.70417205608730 OK ( 8.59 sec) HF-dfield.inp -24.70404339826415 OK ( 4.34 sec) HF-dfield-debug.inp - OK ( 19.14 sec) HF-loc-field.inp -24.70412191165756 OK ( 4.28 sec) HF-loc-field-gopt.inp -24.72100063320892 OK ( 12.86 sec) HF-loc-field-debug.inp - OK ( 9.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-p-efield (40 of 262) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sccs-1 (57 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568154569 OK ( 7.54 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939353581142 OK ( 7.06 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211842868138 OK ( 10.12 sec) h2o_pbe0_admm-none_t1.inp -16.96838171290686 OK ( 6.85 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134031959951 OK ( 9.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mom-2 (53 of 262) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-kp-1 (58 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408234 OK ( 11.91 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606652 OK ( 14.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sccs-1 (57 of 262) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-kp-3 (59 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071196 OK ( 37.94 sec) ice.inp -46.31849039724643 OK ( 11.96 sec) ice2.inp -46.30633640910416 OK ( 33.53 sec) Ru_geo.inp -7.01246011344268 OK ( 20.69 sec) ef_stress1.inp - OK ( 26.18 sec) ef_stress2.inp - OK ( 3.64 sec) ef_stress3.inp - OK ( 71.24 sec) ef_stress4.inp - OK ( 4.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/xTB/regtest-5 (29 of 262) done in 216.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-slab (60 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 3.86 sec) hcn_ts_r.inp 0.0841824027 OK ( 3.74 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.53 sec) hcn_ts_fix_e.inp -0.0641024030 OK ( 7.81 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 7.83 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 7.69 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 8.20 sec) hcn_md.inp -16.50121471895419 OK ( 5.07 sec) hcn_meta_coord.inp -16.65113632013805 OK ( 5.53 sec) hcn_meta_chaincoord.inp -16.64019903493694 OK ( 5.48 sec) hcn_meta_chaincoord_kind.inp -16.64019903493690 OK ( 5.94 sec) H2O_meta_pop.inp -17.15519749147052 OK ( 5.55 sec) H2O_meta_langevin.inp -17.16840571978421 OK ( 6.84 sec) Au13ico_mtd.inp -433.32355790138081 OK ( 14.35 sec) Au12_rmsd_AB_mtd.inp -397.79481882164077 OK ( 10.98 sec) Au12_rmsd_A_mtd.inp -397.77606915974269 OK ( 10.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-2-3 (47 of 262) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/ATOM/regtest-pseudo (61 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812329219 OK ( 1.71 sec) H2O_pao_exp.inp -17.202700832968354 OK ( 8.47 sec) H2O_pao_fock.inp -17.202700809208793 OK ( 21.42 sec) H2O_pao_rotinv.inp -17.202692125274854 OK ( 44.66 sec) H2O_pao_eq_prim.inp -17.202700829854848 OK ( 0.72 sec) H2O_pao_gth.inp -17.202684748187817 OK ( 19.00 sec) H2O_pao_exp_cluster.inp -17.202700830167235 OK ( 0.90 sec) H2O_pao_exp_cluster_sp.inp -17.202701937247259 OK ( 0.60 sec) H2O_pao_exp_sp.inp -17.202700953283617 OK ( 0.82 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 17.79 sec) H2O_pao_exp_hybrid.inp -17.202700830087178 OK ( 3.75 sec) H2O_pao_fock_hybrid.inp -17.202700806801559 OK ( 6.01 sec) H2O_pao_rotinv_hybrid.inp -17.202694064300953 OK ( 15.27 sec) H2O_pao_gth_hybrid.inp -17.202681595947642 OK ( 2.70 sec) H2O_ref2.inp -17.202822380856794 OK ( 1.34 sec) H2O_pao_rotinv_restart.inp -17.202811345568083 OK ( 1.27 sec) H2O_pao_check_grad.inp - OK ( 9.56 sec) H2O_pao_mixing.inp -17.204697953018265 OK ( 10.91 sec) H2O_pao_minimal.inp -17.140031230471731 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-pao-2 (37 of 262) done in 181.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/DFTB/regtest-scc (62 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 0.51 sec) si8_broy_stm.inp -30.92831595126398 OK ( 3.22 sec) si8_broy_wc.inp 1902.3465566510 OK ( 2.74 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 3.61 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 3.89 sec) si8_broy_dav_t300.inp -30.97124289409044 OK ( 3.97 sec) si8_broy_dav_t300_r.inp -31.06536104797006 OK ( 6.32 sec) si8_broy_dav_t5000_r.inp -31.15851464226535 OK ( 4.21 sec) si8_broy_dav_t300_lsd.inp -30.97300207097189 OK ( 7.32 sec) si8_broy_std_md.inp -31.06548770703503 OK ( 9.64 sec) si8_broy_dav_md.inp -31.07283550686730 OK ( 9.60 sec) si8_broy_davsparse_md.inp -31.06607603274070 OK ( 9.19 sec) si8_broy_ch.inp -30.95911274385512 OK ( 7.70 sec) mao_1.inp -34.30168601758631 OK ( 9.40 sec) mao_2.inp -34.30168601758623 OK ( 9.57 sec) mao_3.inp -34.30168601758630 OK ( 9.83 sec) mao_4.inp -16.76483187199734 OK ( 10.46 sec) mao_5.inp -17.15424637321074 OK ( 2.87 sec) local_energy.inp -34.30165995965507 OK ( 3.51 sec) local_stress.inp -31.06560242697216 OK ( 12.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-8 (46 of 262) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/DFTB/regtest-scc-2 (63 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650718 OK ( 4.17 sec) si8_kerker.inp -31.15224294859115 OK ( 3.55 sec) si8_pulay.inp -31.16058546019688 OK ( 3.63 sec) si8_broy.inp -31.14863007620938 OK ( 3.78 sec) si8_pulay_md.inp -31.16148751713637 OK ( 14.28 sec) si8_pulay_skip.inp -31.16145405092689 OK ( 6.89 sec) si8_pulay_reduce.inp -31.16058546019697 OK ( 3.84 sec) si8_pulay_restore.inp -31.16058546019679 OK ( 3.53 sec) si8_pulay_inverse.inp -31.16058546019702 OK ( 3.71 sec) si8_pulay_inv_dbcsr.inp -31.16058546019473 OK ( 3.60 sec) si8_pulay_off.inp -33.01431207828099 OK ( 3.77 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986722 OK ( 3.64 sec) si8_pulay_mocubes.inp -31.16058546019706 OK ( 3.52 sec) si7c_kerker_test4.inp -32.89092890929147 OK ( 4.35 sec) si7c_kerker_test4_nopmix.inp -32.96309487122836 OK ( 4.42 sec) si7c_pulay_gapw.inp -32.83710556026522 OK ( 5.71 sec) si7c_broy_gapw.inp -32.76991775845802 OK ( 6.50 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208427 OK ( 7.13 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739012 OK ( 1.26 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873966 OK ( 7.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-5 (49 of 262) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/DFTB/regtest-debug (64 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564388 OK ( 4.53 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855592 OK ( 6.00 sec) evGW_H2O_PBE.inp -17.052437673800100 OK ( 6.48 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859592144 OK ( 7.08 sec) evGW_OH_PBE.inp -16.414920515675036 OK ( 12.79 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185046819 OK ( 6.27 sec) G0W0_H2O_PBE_periodic.inp -17.144843116448360 OK ( 10.35 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 2.51 sec) evGW_OH_PBE_svd.inp -16.452864482238262 OK ( 8.67 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671191169 OK ( 4.54 sec) scGW0_H2O_PBE.inp -17.118441200805616 OK ( 4.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gw (54 of 262) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-3 (65 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-kp-3 cc1.inp -45.38964266770500 OK ( 30.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-kp-3 (59 of 262) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ot (66 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.24 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.24 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.43 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/DFTB/regtest-debug (64 of 262) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-1 (67 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-rel h2o-1.inp -75.93975427734910 OK ( 4.49 sec) h2o-2.inp -75.93978939364058 OK ( 4.82 sec) h2o-3.inp -75.94409355509765 OK ( 15.84 sec) h2o-4.inp -75.95928404081693 OK ( 16.96 sec) h2o-5.inp -75.51398967273911 OK ( 15.02 sec) Hg_rel.inp -19596.66535599618510 OK ( 20.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-rel (55 of 262) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ps-implicit-2-1 (68 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 1.02 sec) H2O-6.inp -17.14603641519601 OK ( 0.43 sec) H2-geo-1.inp -0.58531808516529 OK ( 0.74 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.18 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.10 sec) H2-geo-4.inp -1.09108573600834 OK ( 5.35 sec) H2-geo-5.inp -1.15154865139810 OK ( 12.28 sec) Cu.inp -64.51883502594853 OK ( 1.18 sec) H2O-debug-1.inp -8.12084591824421 OK ( 2.30 sec) H2O-debug-2.inp -16.00183627257292 OK ( 1.16 sec) H2O-debug-3.inp -15.74262975093195 OK ( 1.05 sec) H2O-debug-4.inp -15.74262975093195 OK ( 0.71 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 5.07 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 10.77 sec) H2O-debug-7.inp -34.01122049555045 OK ( 9.64 sec) C2H4-meta.inp -14.34735860769572 OK ( 1.10 sec) test-pdb.inp -115.77996962516336 OK ( 2.53 sec) H2O+SC.inp - OK ( 1.52 sec) spin_restraint.inp -4.63868802467471 OK ( 2.23 sec) H2O-meta_g.inp -17.16168353866057 OK ( 3.81 sec) H2O-meta_hydro.inp -77.65379785769248 OK ( 4.15 sec) H2O-7.inp -17.14737299451046 OK ( 1.40 sec) H2O_wavelet_free.inp -16.59417144640718 OK ( 1.44 sec) H2O_wavelet_free2.inp -16.58217277110943 OK ( 1.15 sec) H2O_wavelet_XZ.inp -16.58705134722982 OK ( 1.04 sec) NO2-EFG-1.inp 0.2895206349780644E+00 OK ( 1.00 sec) H2O-8.inp -16.99998002342145 OK ( 0.91 sec) H2O-9.inp -17.16151288984377 OK ( 4.75 sec) H.inp -0.40345508311902 OK ( 0.89 sec) basis_none_1.inp -17.10569678759872 OK ( 12.20 sec) basis_none_2.inp -17.11076726695873 OK ( 9.84 sec) cell-1.inp -21.0495583581 OK ( 0.92 sec) cell-2.inp -21.0496558677 OK ( 0.68 sec) He3_multi_ddapc.inp -7.33496693554787 OK ( 1.38 sec) N.inp -9.66927782045849 OK ( 0.51 sec) N_notfixedMM.inp -9.66080047890001 OK ( 0.62 sec) h2o-otdiag.inp -17.09951347030571 OK ( 2.13 sec) h2o-diag.inp -16.10105776251690 OK ( 0.29 sec) h2o-diag-sub.inp -17.10796281427774 OK ( 0.67 sec) h2o-otdiag-lsd.inp -12.43939517338393 OK ( 2.41 sec) H2O-extpot.inp -17.140002715569000 OK ( 4.69 sec) H-extpot.inp 0.367583149161543 OK ( 2.28 sec) H2O-analytic_vee.inp -17.165089831918639 OK ( 8.05 sec) H2O-read_cube.inp -17.165069594404674 OK ( 2.49 sec) 2H2O_meta_welltemp.inp -34.16302155139741 OK ( 2.50 sec) ND3_meta_welltemp.inp -11.80921591725153 OK ( 1.30 sec) H2O-gapw.inp -17.13880431623732 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-4 (45 of 262) done in 167.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-rtp-3 (69 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 32.97 sec) Ar_2.inp -1055.79170847234946 OK ( 3.23 sec) Ar_3.inp -1055.30526447111015 OK ( 2.74 sec) Al_1_4.inp -8.27931596571893 OK ( 23.49 sec) H_sym.inp - OK ( 1.07 sec) cc1.inp -45.64761389790400 OK ( 27.96 sec) cc2.inp -46.03625569798451 OK ( 30.31 sec) C_bs.inp -11.26359819446578 OK ( 2.26 sec) C_band1.inp -45.08915810850809 OK ( 10.58 sec) C_band2.inp -45.08915810850812 OK ( 10.88 sec) C_band3.inp -45.08903830921226 OK ( 12.74 sec) ccn1.inp 12.8455 OK ( 8.76 sec) ccn2.inp 12.8456 OK ( 14.21 sec) ccn3.inp 3.7586 OK ( 4.83 sec) ccn4.inp 3.7586 OK ( 7.68 sec) cc2_lri.inp -55.63725191091282 OK ( 20.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-kp-2 (36 of 262) done in 224.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dft-vdw-corr-3 (70 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083295863 OK ( 9.65 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083158584 OK ( 26.19 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 3.15 sec) H2O-ADMMS.inp -16.85334183947311 OK ( 3.57 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905322 OK ( 25.41 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257257 OK ( 33.86 sec) O2-triplett-ADMMS.inp -31.21968910687972 OK ( 6.02 sec) H2O-ADMMS-OPTX.inp -16.85655784132826 OK ( 3.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-admm-qps (56 of 262) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-opt (71 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.82 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.21 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.12 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.99 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.95 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.21 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.27 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.25 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.15 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.33 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.33 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.92 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.14 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.02 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.05 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.91 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.76 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.34 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.27 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.08 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.52 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.52 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.36 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.86 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.02 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.95 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.89 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.86 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.99 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.13 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.23 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.02 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.06 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.09 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.17 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.03 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.58 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.50 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.36 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.94 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 8.51 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.57 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.48 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.22 sec) UO2-4x4x4-core-shell-debug.inp 0.000013281333 OK ( 2.28 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.02 sec) UO2-4x4x4-autofit.inp -948.240950200440693 OK ( 1.31 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.17 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.38 sec) UO2-2x2x2-coord-0.inp -77.461096471996413 OK ( 0.17 sec) UO2-2x2x2-coord-1.inp -77.461096471996385 OK ( 0.22 sec) UO2-2x2x2-coord-2.inp -77.461096471996413 OK ( 0.18 sec) UO2-2x2x2-coord-3.inp -77.461096471996441 OK ( 0.17 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-7-1 (52 of 262) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hfx-block (72 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089183 OK ( 2.48 sec) H2O-hfx-2.inp -75.88215405089183 OK ( 2.10 sec) H2O-hfx-3.inp -75.90339016479513 OK ( 2.04 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.93 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 6.05 sec) H2O_pw.inp -3.7204188635 OK ( 4.11 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.33 sec) H2O_pw_b.inp -1.9046706475 OK ( 2.98 sec) 4H2O-disk.inp -301.75610704463179 OK ( 6.93 sec) 4H2O-mix-disk-ram.inp -301.75610704463043 OK ( 7.25 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463196 OK ( 17.75 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 15.15 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 10.16 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 9.62 sec) H2O-hfx-atprop.inp -16.95511512921417 OK ( 2.17 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 11.03 sec) H2O-hfx-ls-rtp.inp -16.83980778496808 OK ( 5.14 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496807 OK ( 5.02 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.31 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 12.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hfx (50 of 262) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ls-rtp (73 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 15.29 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 15.32 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 15.91 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 16.57 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 15.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-slab (60 of 262) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/SE/regtest-force-mixing (74 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672849 OK ( 29.84 sec) H2plus2_implicit_md.inp -0.480570779548885 OK ( 19.94 sec) Hplus_dbl_cstr_md.inp -0.240556884153806 OK ( 10.60 sec) H2O_dbl_cstr_otcg.inp -17.21985837788628 OK ( 12.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ps-implicit-2-1 (68 of 262) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-xc (75 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395059 OK ( 0.55 sec) NO2_lsd.inp -41.80953286582597 OK ( 1.78 sec) Ar-2.inp -21.04944231395059 OK ( 0.62 sec) Ar-3.inp -21.04610871679242 OK ( 0.37 sec) H2O_tddfpt.inp - OK ( 3.10 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 6.85 sec) Ar-4.inp -21.02354170107190 OK ( 1.21 sec) Ar-5.inp -20.99356122928005 OK ( 0.56 sec) pyridine.inp -57.88808976772815 OK ( 1.42 sec) Ar-12.inp -20.98454527375587 OK ( 0.20 sec) Ar-6.inp -63.10192148105192 OK ( 0.39 sec) Ar-7.inp -63.10192148105188 OK ( 0.49 sec) Ar-8.inp -63.10192148105190 OK ( 0.39 sec) Ar-9.inp -63.29915444324032 OK ( 0.57 sec) Ar-10.inp -63.29916456439327 OK ( 0.65 sec) Ar-11.inp -63.29916456439327 OK ( 0.59 sec) Ar-13.inp -21.19887770475346 OK ( 1.46 sec) K2.inp -0.37652979317666 OK ( 1.31 sec) H2.inp -1.06345574964568 OK ( 0.28 sec) H2O-geoopt.inp -17.15265559026891 OK ( 1.49 sec) H2O-fixed.inp -17.15247383327702 OK ( 1.25 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.49 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.52 sec) H2-inpp.inp - OK ( 0.30 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.37 sec) core_pp_1.inp -17.06757316686475 OK ( 0.38 sec) core_pp_2.inp -16.52445511182577 OK ( 0.41 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.09 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.42 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.30 sec) H2O-none.inp -17.64549062000254 OK ( 0.28 sec) H2O-noheader.inp -17.64549062000254 OK ( 0.28 sec) h4.t1.inp -2.09271001057907 OK ( 0.35 sec) h4.t2.inp -1.16908577343929 OK ( 0.42 sec) h4.t3.inp -2.02728809228922 OK ( 0.45 sec) h4.t4.inp 2.20545334174385 OK ( 0.37 sec) h4.t5.inp -2.09271001057907 OK ( 0.38 sec) h2.t1.inp -1.13667556232085 OK ( 3.77 sec) h2.t2.inp -1.13667556232085 OK ( 3.81 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 16.58 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.62 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.68 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.67 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.66 sec) Ne_debug.inp -34.33457110264324 OK ( 2.48 sec) ghost_md.inp 0.00000000000000 OK ( 1.87 sec) hf.inp -19.51410572384723 OK ( 0.27 sec) He_PBE.inp -1.14398524502663 OK ( 0.78 sec) h2q.inp -0.76162210587785 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-1 (67 of 262) done in 93.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718460 OK ( 4.14 sec) wfn_mix_1.inp -16.04727317022803 OK ( 1.78 sec) wfn_mix_2.inp -17.19408422718460 OK ( 7.39 sec) wfn_mix_loc-0.inp -17.18852591875705 OK ( 5.82 sec) wfn_mix_loc-1.inp -16.86459883778800 OK ( 2.52 sec) wfn_mix_loc_mark-0.inp -17.18852591875705 OK ( 5.79 sec) wfn_mix_loc_mark-1.inp -16.75084004876596 OK ( 1.87 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.82 sec) H2O-delta-01.inp -16.81088193411485 OK ( 10.61 sec) H2O-delta-02.inp -17.17819891050900 OK ( 4.47 sec) H2O-delta-03.inp -16.81088185881686 OK ( 9.47 sec) H2O-delta-04.inp -17.17819854564586 OK ( 4.36 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 5.70 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 3.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-rtp-3 (69 of 262) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hfx-wfn-fitting (76 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-tddfpt (77 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.68 sec) H+.TI.inp 0.01842623370778 OK ( 0.73 sec) He2H-.inp -0.64219584509881 OK ( 0.43 sec) H+-bloechl.inp 0.01842328533385 OK ( 0.40 sec) He2H-bloechl-md.inp -0.53855807719564 OK ( 0.74 sec) He2H-bloechl.inp -0.33998448719888 OK ( 0.50 sec) H2O-bloechl.inp -17.15579833528772 OK ( 2.37 sec) H2O-bloechl-Spl.inp -17.15578542650510 OK ( 2.54 sec) H2O-bloechl-restraint.inp -17.14839328266428 OK ( 3.11 sec) CN.inp 0.751382 OK ( 0.42 sec) rsgrid-dist-1.inp -1.71460241033636 OK ( 2.45 sec) 2H2O_bsse.inp -0.000221 OK ( 1.34 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.95 sec) 3H2O_bsse.inp -1.271011 OK ( 2.68 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.76 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.51 sec) H2O-langevin-1.inp -17.14549194468290 OK ( 0.94 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 0.73 sec) H2O-ref-1.inp -17.14023455320298 OK ( 1.09 sec) H2O-ref-2.inp -17.14023455845740 OK ( 0.64 sec) H2O-ata.inp -17.14619644944912 OK ( 0.79 sec) CN-lowdin.inp 1.000000 OK ( 0.47 sec) H-ROKS.inp -0.47437344093798 OK ( 0.72 sec) N-ROKS.inp -9.72861898224371 OK ( 0.76 sec) O2-ROKS.inp -31.86289250218326 OK ( 2.50 sec) H+solv1.inp -0.10460403923650 OK ( 1.84 sec) H2O-solv.inp -14.76967241543250 OK ( 1.89 sec) H2O-solv2.inp -14.76967241543250 OK ( 1.98 sec) H2O-xc_none.inp -13.34544293762803 OK ( 1.24 sec) dynamics.inp -15.53408184307203 OK ( 0.37 sec) CH3OH.inp - OK ( 0.49 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 1.48 sec) rsgrid-dist-3.inp -16.47649111001143 OK ( 1.71 sec) dynamics-2.inp -17.19699427513620 OK ( 1.74 sec) ghost_overlap.inp -17.10554013359490 OK ( 1.48 sec) ghost_overlap_vdw.inp -17.10561530430215 OK ( 1.49 sec) NO2-mulliken.inp 1.000000 OK ( 1.90 sec) NO2-lowdin.inp 1.000000 OK ( 1.86 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053505 OK ( 0.62 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 5.06 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577859 OK ( 13.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-3 (65 of 262) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-tddfpt-stda (78 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.37 sec) C2H4.inp -13.40449179131761 OK ( 1.69 sec) He2_ddapc_constraint.inp -5.12409717641075 OK ( 1.90 sec) He2_ddapc_constraint-2.inp -45.93907247161901 OK ( 2.09 sec) He2_ddapc_constraint-3.inp -6.83736408113163 OK ( 2.54 sec) He2_none.inp -5.14307655580281 OK ( 1.22 sec) He2_none_full_all.inp -5.14633419449012 OK ( 2.67 sec) He2_none_full_single.inp -5.14635296460521 OK ( 2.15 sec) He2_none_full_inverse.inp -5.14635321457667 OK ( 2.32 sec) He2_lumos.inp - OK ( 6.36 sec) H2O-geo-ot-evals.inp -16.79779859561341 OK ( 0.96 sec) H2O-geo-ot-mols.inp -33.56384349082018 OK ( 2.06 sec) H2O-geo-ot-pdos.inp -17.11010057083332 OK ( 3.43 sec) H2O-geo-pdos.inp -17.11090886162134 OK ( 2.68 sec) H2O-geo-pdos_comp.inp -17.11090886166298 OK ( 4.43 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083336 OK ( 5.62 sec) H2O-geo-pdos_comp_list.inp -17.11090886166298 OK ( 4.56 sec) H2O-geo-ot-lumo-all.inp -17.08951226957506 OK ( 3.41 sec) sic_ddapc_rt.inp -13.49756236389047 OK ( 1.24 sec) He2_ddapc_constraint-4.inp -5.11306984458327 OK ( 2.10 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 10.23 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 5.48 sec) sic_energy.inp -16.68885651353144 OK ( 0.46 sec) C2H4-elf.inp -13.40989428421623 OK ( 1.26 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.21 sec) He_a_xz.inp -2.79892418663782 OK ( 0.24 sec) He_a_yz.inp -2.79892418663782 OK ( 0.25 sec) He_a_xy.inp -2.79892418663782 OK ( 0.21 sec) He_a_x.inp -2.79892988624904 OK ( 0.26 sec) He_a_y.inp -2.79892988624904 OK ( 0.27 sec) He_a_z.inp -2.79892988624904 OK ( 0.27 sec) H2O-geo-dos-1.inp -17.11090886164504 OK ( 2.70 sec) H2O-geo-dos-2.inp -17.11090886164503 OK ( 2.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ot (66 of 262) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-libxc (79 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228477 OK ( 10.65 sec) C-HF-q4-semi.inp 7.4532331128 OK ( 11.72 sec) C-rsPBE-q4-semi.inp 7.3738759714 OK ( 12.77 sec) C-rsPBE-q4-num.inp 7.3738759284 OK ( 3.81 sec) C-rsPBE-q4-num-herm.inp 7.3738759656 OK ( 2.86 sec) H-B3LYP-q1.inp 2.5428629648 OK ( 11.23 sec) O-B97-q6.inp 30.4819188077 OK ( 10.94 sec) O-PBE0-q6.inp 2038.8604792134 OK ( 6.62 sec) O_KG.inp 0.9385716532E-01 OK ( 0.08 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.09 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.43 sec) C_nlcc_3.inp 21.5216534818 OK ( 7.14 sec) C_nlcc_4.inp 1463.2595040574 OK ( 21.37 sec) upf1.inp -5.352864657647 OK ( 0.65 sec) upf2.inp -5.363886120382 OK ( 0.51 sec) ecp1.inp -5.362932801635 OK ( 0.10 sec) ecp2.inp -5.362932801635 OK ( 0.09 sec) ecp3.inp -14.882766372377 OK ( 0.18 sec) C_basis1.inp -37.747721651890 OK ( 0.27 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.25 sec) C_grb.inp -5.360945665362 OK ( 0.63 sec) C_grb2.inp -5.360945665362 OK ( 0.52 sec) Li_NLCC.inp 0.5527955347 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/ATOM/regtest-pseudo (61 of 262) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ps-implicit-2-2 (80 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.68 sec) base2.inp -4.08611630192434 OK ( 3.42 sec) base3.inp -4.08519715577319 OK ( 7.07 sec) str1.inp -4.08612900850098 OK ( 8.09 sec) str2.inp -32.67544573650541 OK ( 42.93 sec) str3.inp -4.08521550626912 OK ( 39.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/DFTB/regtest-scc-2 (63 of 262) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-1 (81 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 50.48 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 49.16 sec) w512_pint_nose.inp 9.5780711530211509 OK ( 2.82 sec) w512_pint_gle.inp -3.5646497002021804 OK ( 3.88 sec) w512_pint_pile.inp 3.1079980573534502 OK ( 5.84 sec) w512_pint_piglet.inp 218.99114652708667 OK ( 36.95 sec) w512_pint_qtb_fp0.inp 3.1097152626529474 OK ( 5.98 sec) w512_pint_qtb_fp1.inp 3.1102704018031302 OK ( 6.13 sec) w512_pint_qtb_fp1-1.restart 3.1548759203864805 OK ( 7.42 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.47 sec) he32_density.inp -2.1415575929544179E-005 OK ( 6.60 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 29.77 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 11.44 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 29.62 sec) water-in-helium-striding.inp 9.2149634888322743E-002 OK ( 31.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Pimd/regtest-2 (34 of 262) done in 305.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-6-2 (82 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903288 OK ( 5.79 sec) argon06.inp -85.18920856558479 OK ( 3.17 sec) argon07.inp -85.02497817793920 OK ( 7.53 sec) argon08.inp -85.02306261372534 OK ( 7.83 sec) argon09.inp -85.02787775598854 OK ( 4.12 sec) argon10.inp -85.02786470427102 OK ( 3.90 sec) argon11.inp -84.67837136855216 OK ( 7.37 sec) argon12.inp -84.67843111945311 OK ( 8.75 sec) argon13.inp -84.81673425606768 OK ( 4.28 sec) argon14.inp -84.69943317947241 OK ( 2.77 sec) argon-beef.inp -42.46387625350555 OK ( 10.09 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.34 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.11 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 5.85 sec) dftd3bj_t4.inp -84.2983390350 OK ( 3.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dft-vdw-corr-3 (70 of 262) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-12 (83 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-kp-1 c_1.inp -45.10384660417730 OK ( 9.54 sec) c_2.inp -45.68042106170537 OK ( 18.34 sec) c_3.inp -45.66762356227689 OK ( 11.80 sec) c_4.inp -45.66762356227687 OK ( 12.15 sec) c_5.inp -46.02680478900020 OK ( 6.54 sec) c_6.inp -45.65758013574266 OK ( 6.43 sec) c_gapw.inp -302.06260708591549 OK ( 14.70 sec) c_gapwxc.inp -45.66746891470717 OK ( 13.92 sec) cn_1.inp -49.27303752714074 OK ( 14.81 sec) c_dos.inp -45.65699752126649 OK ( 42.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-kp-1 (58 of 262) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-lvlshift (84 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.88 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.84 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 4.33 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 4.09 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.01 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.13 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 4.58 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.87 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.24 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 2.70 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 4.45 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 2.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-tddfpt (77 of 262) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-plus_u (85 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.27 sec) ch2o-2.inp -5.75087368892707 OK ( 0.10 sec) ch2o-3.inp -5.75463060809440 OK ( 0.37 sec) H+.inp 0.23499952945092 OK ( 0.61 sec) ch2o-4.inp -5.75087369849485 OK ( 0.32 sec) ch2o-5.inp -5.75463063389095 OK ( 0.93 sec) ch2o.inp -5.75087391751536 OK ( 0.08 sec) ch2o-r.inp -5.75087391754637 OK ( 0.09 sec) ch2o-p.inp -5.75087391754636 OK ( 0.12 sec) co.inp -5.04980895105760 OK ( 0.07 sec) h2o-1.inp -130.55701160134765 OK ( 2.85 sec) h2o-2.inp -130.54671457542995 OK ( 2.15 sec) h2o-3.inp -130.53135445145838 OK ( 2.79 sec) h2o-4.inp -130.55701202522678 OK ( 3.26 sec) h2o.inp -130.41378131485672 OK ( 1.48 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.84 sec) ch2o-ot1.inp -5.75817760657273 OK ( 0.17 sec) ch2o-ot2.inp -5.60300975790433 OK ( 0.15 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.18 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.19 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.11 sec) h2o-5.inp -130.55701160134765 OK ( 3.53 sec) test-lsd.inp -5.75878702495207 OK ( 0.86 sec) fa_atprop.inp -5.75463073188987 OK ( 0.24 sec) fa2_atprop.inp -5.75087391754636 OK ( 0.09 sec) h2o_atprop.inp -130.55609411129316 OK ( 9.39 sec) h2o_md.inp -130.43511524968491 OK ( 5.78 sec) h2o_emd.inp -4.06522754234820 OK ( 2.35 sec) h2o_rtp.inp -4.06552855730936 OK ( 0.86 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 2.95 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.63 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 2.07 sec) h2o_disp1.inp -130.41378131485672 OK ( 1.71 sec) h2o_disp2.inp -130.75835613183946 OK ( 1.63 sec) h2o_disp3.inp -130.76542984866686 OK ( 7.41 sec) h2o-6.inp -131.25337252595799 OK ( 6.40 sec) h2o-7.inp -131.26536755467666 OK ( 8.07 sec) h2o-atprop1.inp -130.77763634728410 OK ( 10.15 sec) h2o-atprop2.inp -131.68099550861817 OK ( 10.55 sec) h2o-atprop3.inp -131.33465894123017 OK ( 7.71 sec) c_kp1.inp -13.76936383448729 OK ( 7.70 sec) c_kp2.inp -13.76786043591554 OK ( 6.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/DFTB/regtest-scc (62 of 262) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ps-implicit-1-3 (86 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543667 OK ( 0.42 sec) geo_opt_cg_2pnt.inp -35.282422123859746 OK ( 0.40 sec) geo_opt_cg_fit.inp -35.282422125840043 OK ( 0.89 sec) geo_opt_cg_gold.inp -35.282422125930857 OK ( 0.78 sec) geo_opt_lbfgs.inp -35.282422125160920 OK ( 0.26 sec) cell_opt_direct_bfgs.inp -35.644084205321633 OK ( 0.75 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340747 OK ( 0.92 sec) cell_opt_direct_cg_gold.inp -35.644084195146910 OK ( 2.37 sec) cell_opt_direct_lbfgs.inp -35.644084204123914 OK ( 0.49 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653798 OK ( 2.92 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151092898 OK ( 1.86 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938014 OK ( 3.75 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203750253 OK ( 2.87 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084197254465 OK ( 1.33 sec) cs_geo_opt_bfgs.inp -34.165775691654993 OK ( 0.45 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242029 OK ( 0.48 sec) cs_geo_opt_cg_fit.inp -34.165775838192324 OK ( 1.15 sec) cs_geo_opt_cg_gold.inp -34.165775835825698 OK ( 1.11 sec) cs_geo_opt_lbfgs.inp -34.165775670048347 OK ( 0.22 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233455 OK ( 0.65 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049006 OK ( 0.65 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578911 OK ( 2.22 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212249 OK ( 0.24 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767911 OK ( 1.25 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395701724398 OK ( 1.04 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859452785 OK ( 2.14 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395858089609 OK ( 1.64 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395825390567 OK ( 1.29 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266412 OK ( 0.48 sec) cell_sym_cubic.inp -129.122479139410018 OK ( 2.40 sec) cell_sym_hexagonal.inp -129.052065324055889 OK ( 3.12 sec) cell_sym_monoclinic.inp -129.286370344594985 OK ( 2.88 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702792118 OK ( 2.71 sec) cell_sym_none.inp -129.286370311310350 OK ( 2.79 sec) cell_sym_orthorhombic.inp -129.286369453092391 OK ( 2.66 sec) cell_sym_rhombohedral.inp -129.034371050818862 OK ( 2.41 sec) cell_sym_tetragonal_ab.inp -129.236924485051617 OK ( 2.37 sec) cell_sym_tetragonal_ac.inp -129.221950279059143 OK ( 2.22 sec) cell_sym_tetragonal_bc.inp -129.123186086826991 OK ( 2.33 sec) cell_sym_tetragonal.inp -129.236924484298186 OK ( 2.33 sec) cell_sym_triclinic.inp -129.286370356698768 OK ( 2.59 sec) cell_opt_constraint_none.inp -1210.562919202540797 OK ( 1.78 sec) cell_opt_constraint_xy.inp -1210.460826328546773 OK ( 1.42 sec) cell_opt_constraint_z.inp -1210.524637046934004 OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-opt (71 of 262) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-admm-4 (87 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104419150 OK ( 12.94 sec) H2-block-02.inp -5.92585104419150 OK ( 12.91 sec) H2-block-03.inp -5.92585104419150 OK ( 12.87 sec) H2-block-04.inp -5.92585104419151 OK ( 12.27 sec) H2-block-05.inp -6.05772455352532 OK ( 3.72 sec) H2-block-06.inp -5.79943194410818 OK ( 28.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hfx-block (72 of 262) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/ATOM/regtest-1 (88 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055987 OK ( 3.85 sec) H2O-ls-emd-ewindow.inp 0.05293807927568 OK ( 3.08 sec) H2O-ls-emd-ngs.inp -17.02550719537816 OK ( 1.30 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 1.60 sec) H2O-ls-rtp.inp -17.08907732641317 OK ( 2.40 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641317 OK ( 0.71 sec) H2O-ls-emd-scf-restart.inp -17.08906866055986 OK ( 1.01 sec) H2O-ls-emd-mcweeny.inp -17.08906866055965 OK ( 3.13 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336606 OK ( 0.99 sec) emd-KG.inp -18.11820168769548 OK ( 1.66 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.65 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.62 sec) H2O-ls-emd-mixing.inp -17.08894042536598 OK ( 5.78 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816964 OK ( 52.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ls-rtp (73 of 262) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gw-ic-model (89 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.03 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.02 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.02 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.02 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195058 OK ( 11.45 sec) 3H2_PBE.inp -0.79527067237622 OK ( 18.28 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 11.79 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 19.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-xc (75 of 262) done in 71.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.18 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.37 sec) h2o_pint_qs_nve.inp -17.137404051037045 OK ( 9.90 sec) h2o_pint_qs_nose.inp -17.129537082566618 OK ( 10.16 sec) h2o_pint_qs_nose_restart.inp -17.129536882619867 OK ( 9.60 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.17 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.26 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.19 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.19 sec) he32_only.inp -2.1415575929544179E-005 OK ( 58.84 sec) he32_only_restart.inp -1.4377236656991926E-005 OK ( 57.18 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 53.92 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 51.83 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 51.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Pimd/regtest-1 (33 of 262) done in 347.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-almo-md (90 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-pao-1 (91 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 4.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gw-ic-model (89 of 262) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ri-mp2 (92 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886797 OK ( 22.00 sec) H2O_mixed_periodic_planar.inp -17.23057683721450 OK ( 25.48 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192380 OK ( 14.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ps-implicit-2-2 (80 of 262) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-almo-2 (93 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 4.36 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 11.52 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 3.38 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.30 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.26 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.36 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 5.10 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 2.68 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 3.58 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 3.67 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.71 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 3.36 sec) water_xTB.inp 0.185374E+00 OK ( 9.12 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 10.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-tddfpt-stda (78 of 262) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nonortho (94 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249669 OK ( 10.66 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 10.92 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272434 OK ( 10.93 sec) si8_noort_broy_wc_direct_ene.inp 555.1771782050 OK ( 11.02 sec) si8_lsd_broy_stm.inp -30.92831595126391 OK ( 5.54 sec) si8_lsd_broy_wc_ene.inp 1440.4655687252 OK ( 4.38 sec) si8_lsd_broy_wc.inp 2032.3788456136 OK ( 4.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-6-2 (82 of 262) done in 63.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 90.15 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 19.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/SE/regtest-force-mixing (74 of 262) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gapw-4 (95 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/SE/regtest (96 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205328941 OK ( 0.28 sec) H2O-qmmm-gauss-1.inp -16.70851092184132 OK ( 4.64 sec) H2O-qmmm-gauss-2.inp -16.86188849951851 OK ( 0.69 sec) H2O-qmmm-gauss-3.inp -16.83342020737122 OK ( 0.95 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.83 sec) H2O-qmmm-gauss-5.inp -16.86188849951850 OK ( 0.71 sec) H2O-qmmm-gauss-6.inp -16.78375982393304 OK ( 0.61 sec) H2O-qmmm-gauss-7.inp -16.89896479548539 OK ( 0.58 sec) H2O-qmmm-gauss-8.inp -16.87501328403042 OK ( 0.65 sec) H2O-qmmm-gauss-9.inp -16.69361998788292 OK ( 0.52 sec) H2O-qmmm-gauss-10.inp -16.76034008277386 OK ( 0.46 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.93 sec) H2O-qmmm-gauss-12.inp -16.85836829399367 OK ( 0.69 sec) H2O-qmmm-gauss-13.inp -16.67363982385491 OK ( 1.49 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.15 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 2.96 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.78 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.26 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.30 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.33 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.21 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134874 OK ( 12.91 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620361093 OK ( 17.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-1 (81 of 262) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-7-2 (97 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581145 OK ( 4.24 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470402 OK ( 3.52 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455456 OK ( 3.19 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474714 OK ( 6.58 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581145 OK ( 3.57 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446074743 OK ( 9.27 sec) H2O-hybrid-cam-lda0.inp -76.47215215214948 OK ( 3.14 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455846 OK ( 6.39 sec) H2O-tpssx_libxc.inp -33.88300963208588 OK ( 2.66 sec) diamond_br89_libxc_uks.inp -11.06630465114326 OK ( 16.21 sec) diamond_br89_libxc.inp -11.06581270880656 OK ( 10.66 sec) H2O-tpss_lsd.inp -34.34060245665995 OK ( 7.70 sec) H2O-old_interface.inp -76.34479499905676 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-libxc (79 of 262) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nmr-uks-1 (98 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223698 OK ( 7.61 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 8.34 sec) c2h2-gpw-off.inp -12.47387109223699 OK ( 8.72 sec) c2h2-gpw-off.inp 0.261219 OK ( 8.62 sec) c2h2-gpw-reduce.inp -12.47387109223699 OK ( 8.47 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 8.17 sec) c2h2-gpw-restore.inp -12.47387109223698 OK ( 7.79 sec) c2h2-gpw-restore.inp 0.261219 OK ( 7.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-lvlshift (84 of 262) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hfx-periodic (99 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071327 OK ( 10.66 sec) CH3-PBE0.inp -7.36936246287977 OK ( 7.43 sec) CH3-PBE0_TC.inp -7.35880126707152 OK ( 20.56 sec) CH4-HSE06.inp -8.07752172778818 OK ( 7.96 sec) CH4-HSE06_2.inp -8.07752172778818 OK ( 7.85 sec) CH4-HSE06_TC_2.inp -8.07752172778819 OK ( 12.88 sec) CH4-rsLDA.inp -8.07876568953453 OK ( 9.02 sec) CH4-PBE0.inp -8.07859057522787 OK ( 5.98 sec) CH4-PBE0_TC.inp -8.06493647354335 OK ( 12.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hfx-wfn-fitting (76 of 262) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hybrid-4 (100 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.26 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.00 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.14 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.12 sec) water_massive.inp -0.643671130284E+01 OK ( 0.82 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.09 sec) acn-3.inp - OK ( 1.03 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.18 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.20 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.21 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.13 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.70 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.56 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.68 sec) test_pair.inp -0.138093943980071 OK ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 0.93 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.26 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.15 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.20 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.22 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.16 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.43 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.43 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.25 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.17 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.53 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.66 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.43 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.46 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.46 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.14 sec) interface.inp -0.582242994901E+00 OK ( 0.10 sec) interface-2.inp - OK ( 0.07 sec) mfi_geo.inp 0.1229559807 OK ( 0.61 sec) mfi_geo2.inp 0.0119785072 OK ( 1.03 sec) mfi_geo3.inp 0.0000039863 OK ( 1.50 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.80 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.91 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.86 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.79 sec) argon_opt_cell.inp -0.1961398202 OK ( 7.33 sec) argon_opt_cell_ks.inp -0.1951730318 OK ( 5.22 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.39 sec) Si_tersoff.inp -4.9278652447 OK ( 1.93 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.52 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.57 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.10 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.08 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-12 (83 of 262) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gapw (101 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 4.70 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825147 OK ( 4.13 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541390 OK ( 3.81 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825147 OK ( 3.52 sec) MD-1.inp -8.09070010108445 OK ( 15.09 sec) MD-2_OT.inp -8.08815690731575 OK ( 15.32 sec) MD-2_no_OT.inp -8.08817594713196 OK ( 15.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-admm-4 (87 of 262) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nmr-6 (102 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 2.02 sec) H2O-rks-otcg.inp 0.00810424619537 OK ( 2.61 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 2.16 sec) H2O-uks-otcg.inp 0.00708256745088 OK ( 3.79 sec) H2O-rks-diag-mulliken.inp 0.04016461164782 OK ( 2.17 sec) H2O-rks-otcg-mulliken.inp 0.04016161479181 OK ( 2.84 sec) H2O-uks-diag-mulliken.inp 0.04340477282840 OK ( 2.12 sec) H2O-uks-otcg-mulliken.inp 0.04340807277165 OK ( 3.19 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 1.04 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.45 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 1.48 sec) H2O-uks-otcg-lowdin.inp 0.03279099850686 OK ( 1.51 sec) H2O-rks-u_ramping.inp 0.04016157908682 OK ( 6.02 sec) H2O-uks-u_ramping.inp 0.04016672559323 OK ( 9.44 sec) H2O-rks-u_ramping_reset.inp 0.04016030367729 OK ( 7.53 sec) H2O-uks-u_ramping_reset.inp 0.04016518519058 OK ( 12.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-plus_u (85 of 262) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ot-1 (103 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 17.25 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 14.27 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739782 OK ( 2.32 sec) Ar_spatial_dep_dielec.inp -33.08869360710990 OK ( 9.08 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 32.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ps-implicit-1-3 (86 of 262) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest-2-2 (104 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359914 OK ( 12.10 sec) almo-md-full-x-then-scf.inp -136.986095054991750 OK ( 17.55 sec) almo-md-no-aspc.inp -136.473484272129696 OK ( 6.36 sec) xalmo-scf-md.inp -136.705599283542284 OK ( 11.76 sec) almo-md.inp -136.622582484212330 OK ( 7.01 sec) almo-md-wannier.inp -136.473478973446618 OK ( 4.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-almo-md (90 of 262) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gapw-1 (105 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916434 OK ( 0.94 sec) H2_pao_exp.inp -1.160920889695207 OK ( 10.78 sec) H2_pao_fock.inp -1.160920879047346 OK ( 10.17 sec) H2_pao_rotinv.inp -1.160920882476101 OK ( 2.76 sec) H2_pao_gth.inp -1.160920853945565 OK ( 6.39 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.61 sec) H2_pao_exp_checkgrad.inp - OK ( 1.59 sec) H2_pao_fock_checkgrad.inp - OK ( 3.05 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.96 sec) H2_pao_gth_checkgrad.inp - OK ( 5.68 sec) H2_pao_fock_checkforces.inp - OK ( 3.54 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.48 sec) H2O_hybrid_ML.inp -17.187378917537899 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-pao-1 (91 of 262) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ps-implicit-1-1 (106 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nonortho graphite.inp -0.195249325148E+02 OK ( 1.08 sec) graphite2.inp -0.197272966936E+02 OK ( 1.33 sec) graphite3.inp -0.195249325148E+02 OK ( 1.10 sec) graphite-stm.inp - OK ( 10.25 sec) graphite-lumo.inp -15.517030 OK ( 2.50 sec) graph_b111.inp 2.15956187930E+01 OK ( 14.22 sec) graph_b111_gapw.inp 1.70660769657E+01 OK ( 20.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nonortho (94 of 262) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-pao-4 (107 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877440 OK ( 11.59 sec) RI_MP2_H2O_MME.inp -17.054236987683787 OK ( 3.40 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834596 OK ( 8.11 sec) RI_MP2_CH3.inp -7.284101370683136 OK ( 5.99 sec) opt_basis_O_ext_init.inp -0.09704622647352 OK ( 8.72 sec) opt_basis_O_auto_gen.inp -0.09700205771231 OK ( 9.95 sec) opt_basis_O_num_func.inp -0.09706585731991 OK ( 8.45 sec) RI_MP2_CH3_auto.inp -7.283986189880402 OK ( 6.05 sec) RI_MP2_H2O_svd.inp -17.049450979835896 OK ( 4.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ri-mp2 (92 of 262) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-kind (108 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/ATOM/regtest-1 Ac.inp -24338.791030113996 OK ( 0.08 sec) Ag.inp -5315.691187428821 OK ( 0.46 sec) Al.inp -242.815232497784 OK ( 0.37 sec) Am.inp -30427.792798441573 OK ( 0.63 sec) Ar.inp -526.694446799817 OK ( 0.32 sec) As.inp -2260.822276847663 OK ( 0.42 sec) At.inp -21838.167125322656 OK ( 0.06 sec) Au.inp -19017.203789898005 OK ( 0.16 sec) Ba.inp -8135.267022793058 OK ( 0.12 sec) Be.inp -12.028666750855 OK ( 0.05 sec) Bi.inp -21538.492056252337 OK ( 0.63 sec) B.inp -24.642996122822 OK ( 0.41 sec) Bk.inp -29092.102935137154 OK ( 0.30 sec) Br.inp -2573.230344502089 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.10 sec) Cd.inp -4755.162250522530 OK ( 0.03 sec) Ce.inp -7580.953295739572 OK ( 0.21 sec) Cf.inp -32945.088998310755 OK ( 0.12 sec) C.inp -37.800453482379 OK ( 0.25 sec) Cl.inp -12.014421996940 OK ( 0.07 sec) Cm.inp -32145.587504855303 OK ( 0.21 sec) Co.inp -1380.064008932945 OK ( 0.26 sec) Cr.inp -1048.280115347601 OK ( 0.28 sec) Cs.inp -7783.852858866869 OK ( 0.36 sec) Cu.inp -1660.947580362265 OK ( 0.43 sec) Dy.inp -12424.359254432293 OK ( 0.37 sec) Er.inp -13365.376348109556 OK ( 0.32 sec) Es.inp -28975.418149043006 OK ( 0.03 sec) Eu.inp -11038.900942216136 OK ( 0.27 sec) Fe.inp -1269.185907354047 OK ( 0.03 sec) F.inp -24.155930244393 OK ( 0.06 sec) Fm.inp -31274.345815344732 OK ( 0.25 sec) Fr.inp -24256.533496929991 OK ( 0.22 sec) Ga.inp -141.305136524845 OK ( 0.11 sec) Gd.inp -10382.687670791558 OK ( 0.22 sec) Ge.inp -2076.605271023551 OK ( 0.50 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084750 OK ( 0.15 sec) Hg.inp -18489.969415112235 OK ( 0.60 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656397 OK ( 0.27 sec) I.inp -6277.337937891361 OK ( 0.05 sec) In.inp -5742.002592064518 OK ( 0.43 sec) Ir.inp -16809.392853649333 OK ( 0.48 sec) K.inp -599.894767798058 OK ( 0.04 sec) Kr.inp -1202.238539503376 OK ( 0.15 sec) La.inp -8907.178393448079 OK ( 0.10 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558710 OK ( 0.20 sec) Lu.inp -13847.754838320014 OK ( 0.15 sec) Md.inp -32034.920390459170 OK ( 0.22 sec) Mg.inp -199.838235999812 OK ( 0.02 sec) Mn.inp -1148.426745992359 OK ( 0.26 sec) Mo.inp -7.280764062212 OK ( 0.09 sec) Na.inp -162.164361900050 OK ( 0.62 sec) Nb.inp -3788.706944734593 OK ( 0.21 sec) Nd.inp -9285.360557295486 OK ( 0.54 sec) Ne.inp -128.741292431383 OK ( 0.44 sec) Ni.inp -1507.584369129009 OK ( 0.34 sec) N.inp -54.324392743876 OK ( 0.14 sec) No.inp -32781.062987846992 OK ( 0.13 sec) Np.inp -26324.227023421874 OK ( 0.11 sec) O.inp -74.916452218172 OK ( 0.15 sec) Os.inp -16293.593739778878 OK ( 0.22 sec) Pa.inp -25009.637645804323 OK ( 0.22 sec) Pb.inp -19523.620036653592 OK ( 0.42 sec) Pd.inp -4937.941493761922 OK ( 0.53 sec) P.inp -341.025422074613 OK ( 0.70 sec) Pm.inp -9651.249736044909 OK ( 0.33 sec) Po.inp -20670.502303047499 OK ( 0.38 sec) Pr.inp -8895.969300207938 OK ( 0.12 sec) Pt.inp -16995.855824396451 OK ( 0.10 sec) Pu.inp -27028.459891878880 OK ( 0.49 sec) Ra.inp -14723.104398983771 OK ( 0.13 sec) Rb.inp -2936.319637163679 OK ( 0.42 sec) Re.inp -15779.783125021457 OK ( 0.10 sec) Rh.inp -4682.991529519676 OK ( 0.07 sec) Rn.inp -21819.776384259458 OK ( 0.51 sec) Ru.inp -4438.882360361496 OK ( 0.35 sec) Sb.inp -6310.230407621432 OK ( 0.22 sec) Sc.inp -758.665287388329 OK ( 0.18 sec) Se.inp -2401.120959563850 OK ( 0.31 sec) Si.inp -289.360567005379 OK ( 0.20 sec) S.inp -398.093297681922 OK ( 0.21 sec) Sm.inp -10038.122558654830 OK ( 0.49 sec) Sn.inp -6019.814831869660 OK ( 0.35 sec) Sr.inp -3129.388218546495 OK ( 0.21 sec) Ta.inp -14795.474901677393 OK ( 0.36 sec) Tb.inp -11229.649115708400 OK ( 0.20 sec) Tc.inp -4206.714144398883 OK ( 0.12 sec) Te.inp -6614.277191170437 OK ( 0.31 sec) Th.inp -24362.665311390003 OK ( 0.42 sec) Ti.inp -849.069869775765 OK ( 0.34 sec) Tl.inp -18964.980392422705 OK ( 0.14 sec) Tm.inp -12943.673231341279 OK ( 0.46 sec) U.inp -25598.130377186197 OK ( 0.71 sec) V.inp -941.660675122609 OK ( 0.06 sec) W.inp -15283.018032218461 OK ( 0.35 sec) Xe.inp -5307.534782330840 OK ( 0.20 sec) Yb.inp -13395.794054369167 OK ( 0.15 sec) Y.inp -3333.557345854180 OK ( 0.13 sec) Zn.inp -1699.535304184785 OK ( 0.07 sec) Zr.inp -3536.662607697581 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/ATOM/regtest-1 (88 of 262) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-polar (109 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gapw-4 CO.inp -111.98853660284708 OK ( 0.72 sec) CO_xastpxfh.inp -92.34078808086281 OK ( 1.66 sec) CO_xastpxfh_locall.inp -92.76703520816102 OK ( 2.27 sec) CO_xastpxfh_150Ry.inp -92.84739365620371 OK ( 3.25 sec) CO_xastpxfh_pdos.inp -92.34078808086032 OK ( 2.50 sec) H2O_gpw.inp -17.10774257570856 OK ( 2.89 sec) Ne-BP.inp -128.04346037104094 OK ( 1.68 sec) H2O_gpw_full_gapw.inp -17.10774257570833 OK ( 3.10 sec) H2O_Onopaw.inp -17.10774257570811 OK ( 2.90 sec) H2O_allnopaw.inp -16.14000416640382 OK ( 9.31 sec) H2O_Hnopaw_pp.inp -14.67461500144431 OK ( 0.39 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.50 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.69 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.54 sec) H2O_Onopaw_gop.inp -17.10699808931148 OK ( 2.61 sec) Fe.inp -1169.32261586004779 OK ( 0.69 sec) H2O_constant_extpot_GAPW.inp -17.15693243216044 OK ( 4.00 sec) H2O_uniform_efield_GAPW.inp -17.15696477358602 OK ( 6.93 sec) O2_xas_beta_spin.inp -20.79715367779689 OK ( 5.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gapw-4 (95 of 262) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-5 (110 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420388 OK ( 0.18 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.44 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310768 OK ( 0.38 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672430 OK ( 0.50 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742023 OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333413 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699252 OK ( 0.55 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934920 OK ( 0.54 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.36 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410232 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843913 OK ( 0.49 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997863 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055792 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735509 OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106090 OK ( 0.57 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522574 OK ( 0.62 sec) UO2-switch2binary_restart-1.inp -77.426302152734991 OK ( 0.49 sec) UO2-switch2binary_restart-2.inp -77.379440574248079 OK ( 0.49 sec) UO2-switch2binary_restart-3.inp -77.372160495540001 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763465 OK ( 0.65 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559258 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520909 OK ( 0.87 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293475 OK ( 0.97 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 1.24 sec) UO2-2x2x2-genpot_units.inp -77.461096432231258 OK ( 0.42 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232681 OK ( 0.38 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309656 OK ( 0.68 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722274 OK ( 0.53 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219284 OK ( 0.79 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455289 OK ( 0.40 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101333 OK ( 0.63 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618056 OK ( 0.50 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460064 OK ( 0.89 sec) UO2-2x2x2-cascade-1.inp -77.223324647988363 OK ( 2.39 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455260 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115207 OK ( 0.49 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089809 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266506 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972994 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232624 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377283 OK ( 0.51 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543772 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915266 OK ( 0.48 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499203 OK ( 0.37 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070708 OK ( 0.47 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774069372 OK ( 0.29 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070893 OK ( 0.29 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845440 OK ( 0.74 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827853512 OK ( 0.20 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855274 OK ( 0.27 sec) UO2-4x4x4-fixd.inp -619.588154772234134 OK ( 0.80 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.25 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.29 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.70 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-7-2 (97 of 262) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nmr-1 (111 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.55 sec) mol.inp -0.713831957463E+02 OK ( 22.47 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.21 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.20 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.04 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.15 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.33 sec) water_3_full.inp -12.8190719912 OK ( 0.76 sec) water_3_full_num.inp -12.8190719693 OK ( 0.74 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.60 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.71 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.07 sec) zwitt.inp -0.336338875788E+02 OK ( 3.63 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 8.14 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.88 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 7.87 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 9.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/SE/regtest (96 of 262) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ot-2 (112 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.91 sec) CH4-PBE0_TC.inp -7.94392207394988 OK ( 5.55 sec) CH3-PBE0_TC.inp -7.34351803811805 OK ( 6.19 sec) CH3-PBE0_TC_LRC.inp -7.35848767039026 OK ( 10.15 sec) CH4-PBE0_TC_LRC.inp -7.96099821193439 OK ( 7.62 sec) farming-1.inp - OK ( 11.84 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853392 OK ( 1.54 sec) Ne-periodic-shortrange.inp -772.98184640120996 OK ( 9.36 sec) wB97X-V.inp -1.11098988553847 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hybrid-4 (100 of 262) done in 64.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504458422 OK ( 2.61 sec) H2O-trunc-auto.inp -75.99943504458423 OK ( 2.90 sec) H2O-coul-0.inp -76.02314790926957 OK ( 1.85 sec) H2O-trunc-auto-md.inp -0.752385976691E+02 OK ( 4.77 sec) CH3-trunc-auto.inp -39.13005530578396 OK ( 3.45 sec) CH3-trunc-1.inp -39.36116309539467 OK ( 3.83 sec) CH3-trunc-auto-md.inp -0.387264301791E+02 OK ( 7.38 sec) CH3-coul-0.inp -39.39910229689095 OK ( 3.29 sec) h2o-respa.inp -76.02310918725280 OK ( 16.78 sec) h2o-respa_restart.inp -76.02267217093879 OK ( 12.04 sec) H2O-id-auto.inp -88.00800458675099 OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hfx-periodic (99 of 262) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-almo-1 (113 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-1-4 (114 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681176E+03 OK ( 5.40 sec) O2-UKS-NMR-2.inp 0.681849E+03 OK ( 6.02 sec) O2-UKS-NMR-3.inp 0.681222E+03 OK ( 5.96 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.52 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 6.32 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 5.85 sec) O2-UKS-NMR-7.inp 0.681072E+03 OK ( 5.62 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 6.28 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 6.01 sec) O2-UKS-NMR-10.inp 0.681055E+03 OK ( 6.04 sec) O2-UKS-NMR-11.inp 0.681804E+03 OK ( 6.10 sec) O2-UKS-NMR-12.inp 0.680229E+03 OK ( 6.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nmr-uks-1 (98 of 262) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest-3-4 (115 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.54 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.41 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.56 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.13 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.42 sec) no-gapw-1.inp 0.239535E+04 OK ( 4.29 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.84 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.27 sec) no-gapw-4.inp 0.329468E+03 OK ( 3.91 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.50 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.55 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.56 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 3.72 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 4.34 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.23 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.84 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.40 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.29 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.55 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.45 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.06 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nmr-6 (102 of 262) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mp2-3 (116 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ot-1 H2O.inp -17.13993294347304 OK ( 1.21 sec) H2O-print.inp -17.13993294347305 OK ( 3.49 sec) H2O-OT-1.inp -17.13993288711860 OK ( 1.64 sec) H2O-OT-2.inp -17.13993271169254 OK ( 1.22 sec) H2O-OT-3.inp -17.14010565296123 OK ( 4.23 sec) H2O-OT-4.inp -17.13983663796186 OK ( 0.67 sec) H2O-OT-5.inp -17.14028120016572 OK ( 0.43 sec) H2O-OT-6.inp -17.14023441038941 OK ( 2.19 sec) H2-1.inp -0.81434928939889 OK ( 1.42 sec) H2-2.inp -0.80551808334122 OK ( 0.98 sec) H2-3.inp -0.81893458480540 OK ( 1.30 sec) Ar-14.inp -20.95260103651542 OK ( 0.26 sec) Ar-15.inp -20.94915328744440 OK ( 0.40 sec) Ar-16.inp -20.95260103651542 OK ( 0.28 sec) Ar-17.inp -20.94915310647809 OK ( 0.30 sec) Ar-18.inp -20.95260103651542 OK ( 0.27 sec) Ar-19.inp -20.94915329488926 OK ( 0.35 sec) Ar-20.inp -20.95260103651542 OK ( 0.32 sec) Ar-21.inp -20.94915329581157 OK ( 0.34 sec) H2O-7.inp -16.61131960956055 OK ( 0.37 sec) H2O-8.inp -16.81098263922690 OK ( 1.28 sec) H2O-9.inp -16.81101028393627 OK ( 0.87 sec) H2O-10.inp -16.81101154661030 OK ( 0.82 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 2.08 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 1.65 sec) H2O-OT-ASPC-3.inp -17.13994199189049 OK ( 2.22 sec) H2O-OT-ASPC-4.inp -17.13994198373828 OK ( 2.32 sec) H2O-OT-ASPC-5.inp -17.13993068768173 OK ( 1.08 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 1.27 sec) H2O-bs_input.inp -17.13993294347305 OK ( 1.09 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 2.38 sec) H2O-broyden-2.inp -17.16049548029394 OK ( 2.29 sec) H2O-inverse_up.inp -17.14017488222628 OK ( 1.79 sec) H2O-magnetic.inp 0.00000000 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ot-1 (103 of 262) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sccs-2 (117 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649567525 OK ( 3.85 sec) almo-no-deloc.inp -137.557304847844080 OK ( 3.37 sec) s-almo-no-deloc.inp -376.101217035250784 OK ( 6.32 sec) s-almo-no-deloc-odd-ne.inp -115.255611340437483 OK ( 6.48 sec) FH-chain.inp -98.108319996508726 OK ( 4.05 sec) ion-pair.inp -115.006279639495034 OK ( 35.01 sec) LiF.inp -127.539319485669168 OK ( 12.92 sec) zero-electron-frag.inp -98.728605260076364 OK ( 6.46 sec) matrix-iterate.inp -127.379124535159931 OK ( 15.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-almo-2 (93 of 262) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dm-ls-scf-3 (118 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725430303 OK ( 5.97 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265901 OK ( 6.72 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 15.36 sec) Ar_mixed_cylindrical.inp -21.07447169544876 OK ( 15.97 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 1.49 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 1.53 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 4.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ps-implicit-1-1 (106 of 262) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hole-funct (119 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.47 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 9.17 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 2.34 sec) H2O_md_polar.inp 0.635494006655 OK ( 19.52 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.17 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.25 sec) h2o_LRraman_LRI.inp 0.004262363722 OK ( 2.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-polar (109 of 262) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/MC/regtest (120 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-kind ch2o_1.inp -22.56644338703015 OK ( 0.55 sec) ch2o_2.inp -22.56644338703020 OK ( 0.65 sec) ch2o_3.inp -59.93603129436511 OK ( 0.63 sec) ch2o_4.inp -59.93603129436556 OK ( 0.52 sec) ch2o_5.inp -22.56644338703015 OK ( 0.59 sec) ch2o_6.inp -59.93603129436558 OK ( 0.65 sec) ch2o_7.inp -22.56644338703015 OK ( 0.53 sec) ch2o_8.inp -22.56644338703020 OK ( 0.58 sec) ch2o_9.inp -22.56644338703015 OK ( 0.54 sec) H2_upf.inp -1.13501866982936 OK ( 6.96 sec) H2O_upf.inp -17.11482924914253 OK ( 11.15 sec) CH2O_upf.inp -22.74202540294822 OK ( 14.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-kind (108 of 262) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest-3-2 (121 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488247673 OK ( 2.43 sec) ZrF2-PM6.inp -986.05934590953927 OK ( 0.63 sec) Hg_cat.inp -17.60873200000000 OK ( 0.12 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.02 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.02 sec) Fe2.inp -841.18110698087855 OK ( 0.16 sec) FeC.inp -545.05816363206441 OK ( 0.13 sec) FeH_1cat.inp -427.83088810217515 OK ( 0.18 sec) FeH_7cat.inp -144.32569270051403 OK ( 0.27 sec) FeH_8cat.inp -46.77363824958218 OK ( 0.18 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348491 OK ( 2.40 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488247673 OK ( 2.60 sec) CH3Cl2.inp -675.24590158166973 OK ( 1.20 sec) c2h5cl.inp -567.95662868872796 OK ( 11.00 sec) sio2.inp -655.26147156432012 OK ( 3.57 sec) stp1.inp -1789.84713338782649 OK ( 0.15 sec) stp2.inp -1866.80999960498320 OK ( 0.22 sec) stp3.inp -1830.57737362865419 OK ( 0.22 sec) stp4.inp -1855.59205973407438 OK ( 0.28 sec) stp6.inp -1789.84713338782649 OK ( 0.19 sec) scan_zn_1w_cp2k.inp -282.31129947389309 OK ( 2.04 sec) zn_1w_debug.inp -329.29454943710198 OK ( 10.48 sec) H2O-32.inp -10178.11028409471328 OK ( 5.32 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.28 sec) 2h2o_disp1.inp -649.05174548613763 OK ( 0.19 sec) 2h2o_disp2.inp -649.05174548613763 OK ( 0.16 sec) 2h2o_disp3.inp -649.14047694571241 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest-2-2 (104 of 262) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-bs (122 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005871 OK ( 5.93 sec) H2_dist_0.9_pao.inp -1.153696829899646 OK ( 6.73 sec) H2_dist_1.2_pao.inp -1.105593015895886 OK ( 5.32 sec) H2_dist_0.9_GP.inp -1.153605590904527 OK ( 0.62 sec) H2_dist_0.9_NN.inp -1.153602373734914 OK ( 2.96 sec) H2_dist_0.9_LAZY.inp -1.153510619362496 OK ( 0.63 sec) H2_GP_pot_checkforces.inp - OK ( 4.11 sec) H2_GP_overlap_checkforces.inp - OK ( 3.65 sec) H2_GP_r12_checkforces.inp - OK ( 4.14 sec) H2_LAZY_checkforces.inp - OK ( 3.71 sec) H2_NN_r12_checkforces.inp - OK ( 5.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-pao-4 (107 of 262) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dft-filtermat (123 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414044 OK ( 0.60 sec) H2O-gapw-all.inp -75.88129901177527 OK ( 0.72 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.27 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.40 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.44 sec) H2O-gapwxc-gth.inp -17.16421780562357 OK ( 1.43 sec) H2S-gapw.inp -11.26886317831772 OK ( 0.61 sec) HF_gapw_all_LB.inp -98.78814781392119 OK ( 0.68 sec) OF_gapw_all_lsd_LB.inp -174.10093735008510 OK ( 1.66 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.40 sec) He2-all.inp -5.00398521082517 OK ( 0.67 sec) He2-all-md.inp -5.02915069972218 OK ( 2.69 sec) H2O-gapw-gth-pvh.inp -17.16034506414045 OK ( 0.70 sec) H2O-gapw-all_noortho.inp -75.88145710711736 OK ( 1.05 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.48 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.47 sec) Be_GAPW.inp -14.78558413889708 OK ( 0.47 sec) Na_atom.inp -154.80563563672411 OK ( 3.60 sec) h2o_dist.inp -17.10541211310300 OK ( 1.75 sec) H2S-gapw-gop.inp -11.25667348799494 OK ( 1.72 sec) H2S-gapw-ot.inp -11.03318649928641 OK ( 0.70 sec) H2S-gapw-gop-ot.inp -11.25777225805325 OK ( 1.89 sec) xrd.inp - OK ( 1.23 sec) HF_gapw_TPSS.inp -100.48684877594891 OK ( 34.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gapw (101 of 262) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nmr-4 (124 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049702957 OK ( 11.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sccs-2 (117 of 262) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-7 (125 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gapw-1 CO.inp -110.24233125201636 OK ( 0.33 sec) CO_xastphh.inp -100.25171072116868 OK ( 0.66 sec) CO_xastphh_r.inp -90.51322995242407 OK ( 1.15 sec) CO_xastpfh.inp -79.09997117400286 OK ( 1.47 sec) CH3SH_xastpfh_overlap.inp -430.51912534155133 OK ( 13.61 sec) CH3SH_xastpfh_list.inp -430.51907934798265 OK ( 4.15 sec) c8_pmix_gapw_all.inp -302.63376739633441 OK ( 7.41 sec) c8_pmix_gapw_all_xashh.inp -297.77088288764213 OK ( 5.78 sec) c8_broy_gapw_all.inp -303.76231051465851 OK ( 1.64 sec) c8_broy_gapw_all_xashh.inp -296.95066303777048 OK ( 13.99 sec) CO_xastpfh_gsot.inp -79.09997113686605 OK ( 2.18 sec) CO_xastpflex.inp -104.77564814878913 OK ( 6.09 sec) CO_xastpflex_c0.3l0.7.inp -96.35058581042941 OK ( 0.99 sec) CO_xastpflex_c0.3.inp -96.24333752598658 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gapw-1 (105 of 262) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-pol (126 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276406 OK ( 6.67 sec) CH3_GPW.inp -7.299545357478564 OK ( 12.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mp2-3 (116 of 262) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-6 (127 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.74 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.67 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.02 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.80 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.42 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.89 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.97 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.93 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.27 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.77 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.57 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.98 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.80 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.62 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 10.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nmr-1 (111 of 262) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ps-implicit-1-2 (128 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-almo-1 almo-x.inp -137.653122943851031 OK ( 3.08 sec) almo-guess.inp -137.653042892989589 OK ( 7.33 sec) almo-scf.inp -137.652214083398320 OK ( 8.27 sec) almo-d.inp -85.963944793057536 OK ( 11.80 sec) almo-fullx.inp -137.653899517159886 OK ( 3.39 sec) almo-fullx-then-scf.inp -137.653043387279297 OK ( 5.61 sec) almo-then-wannier.inp -137.653091045566271 OK ( 4.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-almo-1 (113 of 262) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest-2-1 (129 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 3.45 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832575 OK ( 4.50 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 0.90 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057247 OK ( 0.89 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241285 OK ( 0.34 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730632 OK ( 1.53 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 0.85 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835301 OK ( 4.88 sec) CH_GV09_1.0.inp -4.43307760723412 OK ( 8.00 sec) H2O_GV09_1.0.inp -13.36025091212545 OK ( 9.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hole-funct (119 of 262) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dft-vdw-corr-2 (130 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 19.75 sec) JAC_us.inp -0.123302841454E+03 OK ( 19.16 sec) JAC_gen.inp -0.125331681881E+03 OK ( 19.83 sec) arginine.inp 0.109450724370E+00 OK ( 0.28 sec) arginine0.inp 0.115267385339E+00 OK ( 0.25 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.25 sec) water_reord.inp 0.183700943310E-02 OK ( 1.29 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.43 sec) liquid.inp -0.857747949868E+02 OK ( 1.66 sec) wat125.inp -0.201482786158E+01 OK ( 0.58 sec) wat125_Tanneal.inp 125.766658 OK ( 0.47 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.58 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.89 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.10 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.11 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.33 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.37 sec) acn-2.inp - OK ( 1.18 sec) H2OFe-5_75-2.inp - OK ( 0.66 sec) I3.inp 0.130398739829E+02 OK ( 0.19 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-5 (110 of 262) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sparsity (131 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833895107 OK ( 9.29 sec) cu2cl6_m3_std.inp -169.43148332782471 OK ( 8.95 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859075 OK ( 8.99 sec) cu2cl6_m3_clp6cud9.inp -183.76051965972547 OK ( 8.49 sec) o2.inp -31.67129696553388 OK ( 8.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-bs (122 of 262) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-admm-2 (132 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641283715 OK ( 8.95 sec) Si_bulk8-2.inp -31.297821641285697 OK ( 8.84 sec) Si_bulk8-3.inp -31.297821641264058 OK ( 9.01 sec) Si_bulk8-4.inp -31.297821641289392 OK ( 9.01 sec) Si_bulk8-5.inp -31.297821639101318 OK ( 8.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dft-filtermat (123 of 262) done in 49.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668858526 OK ( 6.57 sec) Al2O3.inp -202.455703790512871 OK ( 5.31 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.53 sec) Co_complex.inp -134.129933980798342 OK ( 1.47 sec) N3_rp_md.inp -270.165560049587953 OK ( 11.94 sec) N3_dp_md.inp -270.165693708850540 OK ( 12.63 sec) N3_rp_dp_md.inp -270.165612978409911 OK ( 12.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest-3-4 (115 of 262) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-double-hybrid-2 (133 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400400 OK ( 3.69 sec) si8_broy_kry.inp -31.06534449833099 OK ( 5.65 sec) si8_broy_kry_r.inp -31.06537126808768 OK ( 12.06 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 3.31 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 3.98 sec) si8_broy_lsd.inp -31.14863007679917 OK ( 6.83 sec) md-01.inp -0.116386167908E+01 OK ( 4.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-7 (125 of 262) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest (134 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dm-ls-scf-1 (135 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167798 OK ( 0.35 sec) N3-2.inp -29.65932125323022 OK ( 1.40 sec) N3-3.inp -29.49104040879643 OK ( 1.81 sec) N3-4.inp -29.21393266863505 OK ( 1.69 sec) N3-5.inp -29.50636857427361 OK ( 3.26 sec) N3-6.inp -29.47155900916724 OK ( 1.71 sec) N3-7.inp -29.34245996445851 OK ( 2.33 sec) N3-8.inp -27.49588880548173 OK ( 1.48 sec) N3-9.inp -29.51855327239776 OK ( 1.39 sec) N3-10.inp -29.76885496565042 OK ( 0.96 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 0.61 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 0.76 sec) H-1.inp -0.48747822927140 OK ( 0.33 sec) H-2.inp -0.48747588716604 OK ( 0.23 sec) H2O-1.inp -15.42239209735920 OK ( 0.25 sec) H2O.inp -17.16150637179356 OK ( 1.11 sec) H2O-dist-1.inp -34.28553811389266 OK ( 0.72 sec) H2O-dist-2.inp -34.28553811389267 OK ( 0.57 sec) H2O-dist-3.inp -34.28553811389267 OK ( 0.56 sec) H2O-dist-4.inp -34.28553811389266 OK ( 0.59 sec) H2O-dist-8.inp -33.47012389900991 OK ( 0.21 sec) H2_trip.inp -0.71619563505473 OK ( 0.70 sec) C-sic-1.inp -5.25260234791277 OK ( 1.25 sec) C-sic-2.inp -5.28420620593516 OK ( 0.84 sec) C_ot.inp -5.33746454516257 OK ( 0.48 sec) C_fermi.inp -5.34109284627950 OK ( 0.39 sec) Al_fermi.inp -8.17296838715155 OK ( 2.47 sec) H2O-plan-2.inp - OK ( 2.00 sec) H2O-plan-3.inp - OK ( 20.41 sec) H2O-broy.inp -15.92280592863550 OK ( 0.46 sec) H2O-dist-17.inp -33.47012389900991 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ot-2 (112 of 262) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-admm-dm (136 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.89 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.42 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.72 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.66 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.13 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345748 OK ( 2.84 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.64 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 5.50 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621586 OK ( 3.16 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.51 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.33 sec) multipole_ch_dip.dbg_st.inp 0.000000013961 OK ( 1.64 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036256 OK ( 1.05 sec) multipole_ch_qu.dbg_st.inp 0.000000051375 OK ( 1.01 sec) multipole_charge.dbg_st.inp 0.000000001738 OK ( 0.20 sec) multipole_dip_qu.dbg_st.inp 0.000000032579 OK ( 1.14 sec) multipole_dipole.dbg_st.inp 0.000000010658 OK ( 1.94 sec) multipole_quadrupole.dbg_st.inp 0.000000057907 OK ( 2.04 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.04 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.23 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.89 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.95 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.31 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.46 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.16 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.55 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.50 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-1-4 (114 of 262) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-md-extrap (137 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.99 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.51 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.12 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 5.95 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.76 sec) c2h2_list-1.inp 0.287924E+03 OK ( 3.71 sec) no_list-1.inp 0.105739E+04 OK ( 4.42 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.19 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 7.32 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.46 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 2.07 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.46 sec) o2-gapw-uks-restart-1.inp 0.754427E+03 OK ( 6.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nmr-4 (124 of 262) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-double-hybrid-3 (138 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743445 OK ( 2.33 sec) H2O-3.inp -23.374149178307960 OK ( 8.31 sec) N3-rp_colvar.inp -270.215634431173953 OK ( 10.71 sec) Periclase.inp -44.998481897027887 OK ( 2.77 sec) Periclase_2.inp -42.823082253824623 OK ( 6.85 sec) H2O-MNDO-KDSOd.inp -351.37908064005393 OK ( 2.48 sec) LM-KSDO.inp -5270.28169316246294 OK ( 5.03 sec) LM-KSDO-D.inp -5270.37710158081154 OK ( 8.69 sec) SiO2.inp -2190.75485616090191 OK ( 9.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest-3-2 (121 of 262) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ps-implicit-2-3 (139 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508696 OK ( 4.93 sec) H2O_DSD-BLYP.inp -76.311305833143152 OK ( 5.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-double-hybrid-2 (133 of 262) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-2-2 (140 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.28 sec) MC_QS_restart.inp -51.34909000 OK ( 2.73 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.55 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.30 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.85 sec) canonical.inp 0.55333815 OK ( 0.17 sec) canonical_bias.inp 0.38566238 OK ( 0.55 sec) virial.inp -.723498E+03 OK ( 0.55 sec) hmc.inp -2.49775342 OK ( 19.05 sec) MC_QS_cluster.inp -123.50714373283509 OK ( 35.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/MC/regtest (120 of 262) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-epr-1 (141 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.10 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 15.70 sec) deca_cg.inp -0.710872118265616 OK ( 0.45 sec) deca_sc.inp -0.252779471272460 OK ( 0.63 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.05 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.09 sec) nacl_cg.inp -160.303854183949881 OK ( 2.13 sec) nacl_sc.inp -160.303854183861347 OK ( 3.62 sec) quartz_cg.inp 0.110910625643E+02 OK ( 15.95 sec) quartz_sc.inp 0.110910625668E+02 OK ( 15.06 sec) flibe.inp -0.117512040363E+01 OK ( 0.23 sec) fli_small1.inp 1.310083443876858 OK ( 0.03 sec) fli_small2.inp -0.280532103030175 OK ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-pol (126 of 262) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-4 (142 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320580 OK ( 4.83 sec) CH3_B2PLYP_allelec.inp -39.834792818663473 OK ( 11.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-double-hybrid-3 (138 of 262) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-3 (143 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.45 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.13 sec) JAC_distr.inp -0.123353543684E+03 OK ( 20.58 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.41 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.12 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.01 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.55 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.44 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.78 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.21 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.12 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.55 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.64 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.66 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.18 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.21 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.06 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.14 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.23 sec) cubane_15.inp 0.1143720633 OK ( 0.51 sec) cubane_0.inp 0.1143720633 OK ( 0.57 sec) cf_genpot_debug.inp - OK ( 0.33 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.88 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.32 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.49 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.13 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.08 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.09 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.50 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.54 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.50 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.48 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-6 (127 of 262) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hybrid-3 (144 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453730 OK ( 0.37 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.43 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.26 sec) H2_curvy-1.inp -27.808687287777033 OK ( 1.81 sec) H2_curvy-2.inp -27.808687287777037 OK ( 5.48 sec) H2_curvy-3.inp -27.808687287777037 OK ( 1.83 sec) H2O-chebyshev-01.inp -32.574187281046832 OK ( 1.05 sec) H2O-ewindow-01.inp -17.178459065026132 OK ( 7.00 sec) H2O-dft-ecube.inp -51.496123149381461 OK ( 4.82 sec) H2O-dipole.inp 0.48621123 OK ( 3.36 sec) H2O-restart-write.inp -51.496123149381447 OK ( 3.28 sec) H2O-restart-read.inp -51.496123418414150 OK ( 1.49 sec) H2O-restart-read-curvy.inp -51.496124073690837 OK ( 2.30 sec) H2O-curvy-prop.inp -17.163926787927799 OK ( 3.42 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.39 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.39 sec) ch4_DIIS-TRS4.inp -7.995026750654217 OK ( 0.73 sec) cho_DIIS-TRS4.inp -22.137028020221507 OK ( 1.18 sec) C_TRS4.inp -5.308617782266017 OK ( 37.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dm-ls-scf-3 (118 of 262) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-excl-R (145 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587667 OK ( 1.01 sec) Ar-ref-2.inp -42.09263109461517 OK ( 1.22 sec) Ar-ref-3.inp -42.11488990470018 OK ( 7.61 sec) Ar-ref-4.inp -42.28547136845755 OK ( 11.22 sec) Ar-ref-5.inp -42.11488990470018 OK ( 3.68 sec) Ar-ref-6.inp -42.28547136845751 OK ( 4.14 sec) Ar-ref-7.inp -42.28547136845749 OK ( 4.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sparsity (131 of 262) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-3 (146 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.05 sec) c2h4.inp -311.78373390456755 OK ( 0.07 sec) ch2o.inp -475.58698781898636 OK ( 0.10 sec) ch4.inp -180.05471494670985 OK ( 0.05 sec) ch4-restart.inp -180.05471494670996 OK ( 0.03 sec) h2o.inp -348.56201315271994 OK ( 0.22 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.33 sec) h2op.inp -325.35457974557698 OK ( 0.14 sec) hcn.inp -346.49686119222849 OK ( 0.04 sec) hf.inp -499.98506659307861 OK ( 0.21 sec) nh4.inp -256.98965446201584 OK ( 0.19 sec) st.inp -2068.33296097919811 OK ( 0.93 sec) ch4-ot.inp -180.05385433112980 OK ( 0.27 sec) h2o_lsd-ot.inp -348.56201309940332 OK ( 5.14 sec) O-ROKS.inp -316.09951999999998 OK ( 0.02 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.34 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.29 sec) hf_z.inp -499.28113628477735 OK ( 0.24 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.67 sec) H2O-PDDG.inp -327.87747718063747 OK ( 0.06 sec) b2h6_pm6.inp -191.26932146375501 OK ( 0.27 sec) ch2o_pm6.inp -440.23051289700743 OK ( 0.20 sec) hcn_pm6.inp -314.52868313880799 OK ( 0.15 sec) md.inp -233.396761017507970 OK ( 3.54 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.46 sec) hcl.inp -279.22122951626682 OK ( 3.90 sec) hcl_ot.inp -279.22471953335463 OK ( 9.63 sec) hcl_z.inp -279.21403016786422 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest-2-1 (129 of 262) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-excl-G (147 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797544 OK ( 7.11 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 8.20 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 10.07 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230254 OK ( 1.65 sec) Ar_neumann.inp -21.07453252008567 OK ( 21.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ps-implicit-1-2 (128 of 262) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/ATOM/regtest-2 (148 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287976 OK ( 5.73 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371464 OK ( 6.67 sec) CH3-BP-CAUCHY.inp -7.36936246287977 OK ( 6.52 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371465 OK ( 6.69 sec) CH4-BP-MO_DIAG.inp -8.07859057522786 OK ( 4.05 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522787 OK ( 3.83 sec) CH4-BP-NONE.inp -8.07630758920475 OK ( 3.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-admm-2 (132 of 262) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-lrigpw (149 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021756 OK ( 1.28 sec) extrap-2.inp -34.29743946996330 OK ( 1.54 sec) extrap-3.inp -34.29743946992826 OK ( 1.40 sec) extrap-4.inp -23.96820620700136 OK ( 1.49 sec) extrap-5.inp -34.29743946992826 OK ( 1.43 sec) extrap-6.inp -34.29743970376204 OK ( 1.49 sec) extrap-7.inp -24.76638357918696 OK ( 1.80 sec) extrap-8.inp -34.29743792263583 OK ( 1.32 sec) extrap-9.inp -34.29743942804508 OK ( 1.61 sec) extrap-10.inp -34.29743946992826 OK ( 1.52 sec) extrap-1-far.inp -34.03789069166126 OK ( 1.25 sec) extrap-2-far.inp -34.03789067208658 OK ( 1.26 sec) extrap-3-far.inp -34.03789067213825 OK ( 1.13 sec) extrap-4-far.inp -34.03789067210304 OK ( 1.14 sec) extrap-5-far.inp -34.03789067213825 OK ( 1.25 sec) extrap-6-far.inp -34.03789055570316 OK ( 1.12 sec) extrap-7-far.inp -34.03789064672531 OK ( 1.34 sec) extrap-8-far.inp -34.03789067213741 OK ( 1.06 sec) extrap-9-far.inp -34.03789088339509 OK ( 1.51 sec) extrap-10-far.inp -34.03789067213825 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-md-extrap (137 of 262) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-lrigpw-2 (150 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523579 OK ( 6.71 sec) CH3-BP-NONE_DM.inp -7.36784986947977 OK ( 5.49 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149080 OK ( 7.50 sec) CH4-BP-NONE_DM.inp -8.07630758920495 OK ( 4.01 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364825 OK ( 4.42 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825146 OK ( 3.41 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 4.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-admm-dm (136 of 262) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-admm-3 (151 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041145 OK ( 1.35 sec) H2-big-2.inp -27.808422055528272 OK ( 1.31 sec) H2-big-3.inp -27.808586398678823 OK ( 1.43 sec) H2-big-4.inp -27.808505168773827 OK ( 1.39 sec) H2-big-5.inp -18.233645147453601 OK ( 0.69 sec) H2-big-6.inp -18.233645147453601 OK ( 0.53 sec) H2-big-7.inp -27.808422055041138 OK ( 2.50 sec) H2-big-8.inp -27.808422055041138 OK ( 2.70 sec) H2-big-9.inp -27.808395635731479 OK ( 1.30 sec) H2-big-10.inp -27.861568803749563 OK ( 5.76 sec) H2-big-11.inp -27.861590946392266 OK ( 10.57 sec) H2-big-12.inp -27.808422055041138 OK ( 1.42 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.28 sec) H2-big-nimages.inp -27.808422055041142 OK ( 1.35 sec) H2O-32-dftb-ls-2.inp -32.574187281046832 OK ( 0.27 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 0.99 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dm-ls-scf-1 (135 of 262) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gw-cubic (152 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134669 OK ( 23.49 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041638 OK ( 11.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ps-implicit-2-3 (139 of 262) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-double-hybrid-1 (153 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.97 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.56 sec) dftd3_t6.inp -84.2986351038 OK ( 3.92 sec) dftd3_t7.inp -84.2986244998 OK ( 3.46 sec) dftd3_t8.inp -0.00115782786021 OK ( 5.61 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.11 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.29 sec) dftd3_t11.inp -84.2986400085 OK ( 3.87 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.33 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.63 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.77 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.68 sec) dftd3_t16.inp -2.42360772710E-02 OK ( 2.30 sec) argon-vdW-DF1.inp -85.04054534692064 OK ( 1.29 sec) argon-vdW-DF2.inp -85.20254545254818 OK ( 1.28 sec) argon-vdW-DF-cx.inp -84.54205188165712 OK ( 1.41 sec) argon-vdW-DF1-C09.inp -84.50117957603224 OK ( 1.30 sec) argon-vdW-DF-optB88.inp -84.83650261177324 OK ( 2.29 sec) argon-vdW-DF-optPBE.inp -84.83934531955796 OK ( 2.42 sec) argon-vdW-DF2-b86r.inp -84.62927314675832 OK ( 1.27 sec) argon-vdW-DF-cx0p.inp -42.30332492815188 OK ( 6.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dft-vdw-corr-2 (130 of 262) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mp2-4 (154 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842983 OK ( 4.34 sec) H2O-meta.inp -17.16168353866058 OK ( 4.35 sec) H2O-meta_res0.inp -17.16173774136890 OK ( 1.68 sec) H2O-meta_res1.inp -17.16200759021129 OK ( 0.98 sec) H2O-meta_res2.inp -17.16019189141384 OK ( 2.25 sec) H2O-meta_res3.inp -17.16211383662709 OK ( 2.32 sec) H2O-tpss.inp -34.47564039700951 OK ( 1.78 sec) H2O-tpss_new.inp -34.47564039700951 OK ( 1.86 sec) farming.inp - OK ( 4.57 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 3.67 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.17 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-2-2 (140 of 262) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sym-3 (155 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.05 sec) c2h4.inp -311.78373390456755 OK ( 0.05 sec) ch2o.inp -475.58698781898784 OK ( 0.10 sec) ch4.inp -180.05471494670985 OK ( 0.05 sec) ch4-restart.inp -180.05471494670996 OK ( 0.03 sec) h2o.inp -348.56201315271994 OK ( 0.29 sec) h2o_lsd.inp -348.56201315083553 OK ( 0.28 sec) h2op.inp -325.35457974557698 OK ( 0.12 sec) hcn.inp -346.49686119222849 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.23 sec) nh4.inp -256.98965446201555 OK ( 0.22 sec) st.inp -2068.33296096431468 OK ( 0.73 sec) ch4-ot.inp -180.05385433112980 OK ( 0.33 sec) h2o_lsd-ot.inp -348.56201309940360 OK ( 5.31 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509943 OK ( 0.46 sec) NO2-ROKS.inp -746.41195754911553 OK ( 0.55 sec) c2h4_rm1.inp -306.76506723638988 OK ( 0.13 sec) h2op_2.inp -329.25843419269899 OK ( 0.94 sec) h2po4.inp -2630.34613336847815 OK ( 3.22 sec) geom.inp -5484.98115383717959 OK ( 5.30 sec) b2h6_pm6.inp -191.26932146375540 OK ( 0.26 sec) ch2o_pm6.inp -440.23051289700783 OK ( 0.24 sec) hcn_pm6.inp -314.52868313880771 OK ( 0.25 sec) H2O-MNDOD.inp -351.41062850631880 OK ( 0.29 sec) hcl.inp -277.98253318495534 OK ( 0.06 sec) brcl.inp -421.70439235613446 OK ( 0.06 sec) sih_x.inp -96.26092844300443 OK ( 0.07 sec) sih_y.inp -96.26092844300442 OK ( 0.07 sec) tio.inp -349.24954119989457 OK ( 0.09 sec) tio_noheader.inp -349.24954119989457 OK ( 0.07 sec) H2O-MNDO-si.inp -351.41062850810090 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.05 sec) h2o_gks.inp -312.50238362395925 OK ( 0.04 sec) h2o_gks_p.inp -312.50255232278636 OK ( 1.04 sec) h2o_gks_e.inp -312.28506268669196 OK ( 1.21 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.54 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.55 sec) ice-ewald-r_cut.inp -2502.01852258319150 OK ( 0.49 sec) dimer_atprop.inp -697.08211512089156 OK ( 1.13 sec) h2o_vib.inp 1922.908930 OK ( 4.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest (134 of 262) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-6-4 (156 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346212069531 OK ( 7.97 sec) H2O_B2PLYP.inp -76.294872753305583 OK ( 4.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-double-hybrid-1 (153 of 262) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/LIBTEST (157 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.98 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.11 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.76 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 6.19 sec) H2Om.inp -75.90112324269239 OK ( 5.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-epr-1 (141 of 262) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/LIBTEST/libvori (158 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.21 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.33 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.24 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.71 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.23 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.35 sec) al2o3.inp -0.281494799779E+03 OK ( 0.92 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.67 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.42 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.43 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.46 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.47 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.25 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.28 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.30 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.96 sec) NaCl.inp -0.754271873807E+02 OK ( 0.55 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.49 sec) water_2_TS.inp -0.0007023080 OK ( 2.82 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.16 sec) argon.inp -0.0001787063 OK ( 2.17 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.31 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.32 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.05 sec) agpt.inp -0.292077327941E+01 OK ( 0.71 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.10 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.03 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-3 (143 of 262) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/LIBTEST/libbqb (159 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223365 OK ( 5.89 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401852 OK ( 2.66 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312666 OK ( 3.12 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702202 OK ( 6.22 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245509756 OK ( 2.25 sec) Li-hybrid-MCY3.inp -7.46323602712948 OK ( 8.67 sec) Ne-hybrid-MCY3.inp -128.86159937470791 OK ( 3.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hybrid-3 (144 of 262) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-5-vib (160 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.30 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.61 sec) nh3-meta-ref.inp - OK ( 0.40 sec) nh3-meta-ref2.inp - OK ( 0.12 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.74 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.71 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.74 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.79 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.70 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.68 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.14 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.08 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.24 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.28 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.29 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.29 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.06 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.25 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.28 sec) loop.inp -0.110975214201E+01 OK ( 0.32 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.14 sec) cyhex.inp 0.334467445119E-01 OK ( 0.15 sec) cycbut.inp 0.146699955633E+00 OK ( 0.20 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.09 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.07 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.12 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.06 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.94 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.22 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.39 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.15 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.20 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.22 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.69 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.70 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.16 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.10 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.60 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.64 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.65 sec) nh3-meta-walks_2r.inp 0.146633526483E-01 OK ( 0.57 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.13 sec) lewis.inp -25.423499443424980 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-4 (142 of 262) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hfx-stress (161 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137045 OK ( 0.63 sec) C4H10-qmmm-gauss-1.inp -27.99615935897713 OK ( 0.46 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.62 sec) C4H10-qmmm-gauss-3.inp -16.28646466174790 OK ( 1.18 sec) C4H10-qmmm-gauss-4.inp -14.20640099562940 OK ( 1.12 sec) C4H10-qmmm-gauss-5.inp -14.20640099562941 OK ( 1.11 sec) C4H10-qmmm-gauss-6.inp -14.20640099562938 OK ( 1.11 sec) C4H10-qmmm-gauss-7.inp -14.93841856836993 OK ( 1.06 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.54 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.83 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.59 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.55 sec) sio2-qmmm-gauss-1.inp -487.25602648630138 OK ( 1.49 sec) sio2-qmmm-gauss-2.inp -487.31898448582217 OK ( 1.47 sec) sio2-qmmm-gauss-3.inp -488.02714102063823 OK ( 0.94 sec) constr.inp -28.2314151411 OK ( 2.73 sec) C4H10-qmmm-gauss-12.inp -14.20640099562938 OK ( 1.09 sec) constr_hb_mm.inp -30.72831524249526 OK ( 1.96 sec) constr_hb_qm.inp -30.55019251858205 OK ( 1.85 sec) water_3_dist.inp -0.171314409828E+02 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-3 (146 of 262) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-admm-1 (162 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463594 OK ( 9.23 sec) H2O_ADMM_MP2.inp -17.098151921339856 OK ( 11.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mp2-4 (154 of 262) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sym-4 (163 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.29 sec) He_1.inp -1.399307796698 OK ( 0.02 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.06 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.10 sec) F_2.inp -24.171954774816 OK ( 0.09 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 ( 0.08 sec) U.inp -25598.253318868785 OK ( 6.08 sec) Ru.inp -15.9518066199 OK ( 2.60 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 3.97 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.06 sec) atom_5.inp -0.462506882641 OK ( 0.08 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.02 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046112 OK ( 0.23 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.03 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0614720979 OK ( 0.15 sec) slater_7.inp -2.8616551247 OK ( 0.78 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.23 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751233 OK ( 3.22 sec) C.inp -37.799871796427 OK ( 0.33 sec) C_ADMM.inp -37.758721798836 OK ( 0.25 sec) C_tpss.inp -37.801438870459 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/ATOM/regtest-2 (148 of 262) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sym-2 (164 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.14 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.14 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.15 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-excl-R (145 of 262) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gapw-3 (165 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-excl-G (147 of 262) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sym-5 (166 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664181 OK ( 1.60 sec) c8_broy.inp -43.77621008751547 OK ( 1.89 sec) c8_broy_gop.inp -44.22132785401289 OK ( 3.76 sec) c8_broy_gapw.inp -41.31719460954698 OK ( 3.03 sec) c8_broy_gapw_gop.inp -41.82739236901097 OK ( 6.57 sec) Ne_nlcc_md.inp -70.15254024270347 OK ( 4.24 sec) c8_broy_elpa.inp -43.77621008751427 OK ( 1.94 sec) Ne_GAPW_nlcc_md.inp -70.17028025545592 OK ( 3.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-6-4 (156 of 262) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ri-laplace-mp2 (167 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.04 sec) c_27_Cementite.inp - OK ( 0.11 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.10 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.06 sec) c_27_CuSbS2.inp - OK ( 0.06 sec) c_27_CuTe.inp - OK ( 0.03 sec) c_27_Fe2C.inp - OK ( 0.05 sec) c_27_FeB.inp - OK ( 0.04 sec) c_27_FeS2.inp - OK ( 0.03 sec) c_27_Ga3Pt5.inp - OK ( 0.06 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.02 sec) c_27_KCNS.inp - OK ( 0.07 sec) c_27_MgB2C2.inp - OK ( 0.18 sec) c_27_MgB4.inp - OK ( 0.11 sec) c_27_MnP.inp - OK ( 0.06 sec) c_27_MoPt2.inp - OK ( 0.03 sec) c_27_PbCl2.inp - OK ( 0.05 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.09 sec) c_27_Sb2S3.inp - OK ( 0.08 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.13 sec) c_27_TiS2.inp - OK ( 0.05 sec) c_27_TlF.inp - OK ( 0.03 sec) c_28_aHg.inp - OK ( 0.02 sec) c_28_arsenic.inp - OK ( 0.02 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 ( 0.08 sec) c_28_NH3.inp - OK ( 0.09 sec) c_28_NiSSb.inp - OK ( 0.05 sec) c_29_Al12W.inp - OK ( 0.07 sec) c_29_aN2.inp - OK ( 0.03 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.23 sec) c_29_SC16.inp - OK ( 0.05 sec) c_29_skutterudite.inp - OK ( 0.07 sec) c_2_aPu.inp - OK ( 0.08 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.19 sec) c_31_AsCu3S4.inp - OK ( 0.05 sec) c_31_C3Pu2.inp - OK ( 0.09 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.13 sec) c_31_Fe4C.inp - OK ( 0.05 sec) c_31_MgAgAs.inp - OK ( 0.09 sec) c_31_MgSnCu4.inp - OK ( 0.06 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.05 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sym-3 (155 of 262) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sym-1 (168 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198516 OK ( 4.18 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522788 OK ( 4.10 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105874 OK ( 4.19 sec) CH4-BP-CAUCHY.inp -8.07859057522786 OK ( 3.76 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105874 OK ( 4.23 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 4.49 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003345507 OK ( 4.54 sec) admm_dbcsr_thread_dist.inp -217.92581752085246 OK ( 10.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-admm-3 (151 of 262) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-rpa-cubic-scaling (169 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/LIBTEST/libvori test_01.inp - OK ( 11.00 sec) test_02.inp - OK ( 17.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/LIBTEST/libvori (158 of 262) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-4-3 (170 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.12 sec) wat_freq_norot.inp 1736.710173 OK ( 0.13 sec) wat_freq_freeze.inp -37.593284 OK ( 0.07 sec) wat_mode_sel.inp - OK ( 0.09 sec) wat_mode_sel_range.inp - OK ( 0.09 sec) wat_md_vib_init.inp 165.643771 OK ( 0.07 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.44 sec) N3dye_geoopt.inp 0.5616272352 OK ( 12.86 sec) N3dye_vib_bfgs.inp 1503.829659 OK ( 3.08 sec) N3dye_vib_bfgs2.inp 1721.151826 OK ( 1.10 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.20 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.08 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.22 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.11 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-5-vib (160 of 262) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-1-2 (171 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731289522 OK ( 9.44 sec) H2_tz2p_lri_diag.inp -1.05776908393384 OK ( 2.95 sec) H2_tz2p_lri_ot.inp -1.10263848160682 OK ( 2.69 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.16 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.54 sec) O2_debug_ints.inp - OK ( 3.64 sec) H2O_lri_stress.inp -17.14960221355707 OK ( 2.15 sec) H2O_lri_inv_autoselect.inp -17.14529622380907 OK ( 1.11 sec) H2O_lri_shg.inp -10.25090613732517 OK ( 1.57 sec) H2O_lri_molopt.inp -17.16069047010821 OK ( 11.53 sec) H2O_lri_ppl.inp 0.00096169 OK ( 9.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-lrigpw (149 of 262) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-1-3 (172 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679460E+00 OK ( 11.68 sec) ch3.inp 2.83902801056E+01 OK ( 5.95 sec) ch4-admm.inp -7.10696873821E+00 OK ( 9.84 sec) h2o.inp 1.26297507075E+01 OK ( 3.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hfx-stress (161 of 262) done in 35.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/LIBTEST/libbqb test_01.inp - OK ( 34.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/LIBTEST/libbqb (159 of 262) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-rtp-2 (173 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-6-3 (174 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gapw-3 CO.inp -113.27555193628909 OK ( 2.74 sec) CO_xastpxhh.inp -103.60211898341086 OK ( 7.35 sec) CO_xastpval.inp -113.27555193676149 OK ( 0.61 sec) CO_xastpxhh_loclist.inp -89.94440214374056 OK ( 1.26 sec) CO_xes_core1homo0.inp -112.77416154443785 OK ( 3.53 sec) CO_xes_core0.5.inp -103.51266887220319 OK ( 6.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gapw-3 (165 of 262) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-15 (175 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483267 OK ( 7.45 sec) RI_laplace_MP2_CH3.inp -7.261764758835885 OK ( 8.84 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732494379 OK ( 8.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ri-laplace-mp2 (167 of 262) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hybrid-2 (176 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/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 ( 0.15 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.05 sec) c_17_SiU3.inp - OK ( 0.07 sec) c_17_TCC.inp - OK ( 0.06 sec) c_17_ThH2.inp - OK ( 0.05 sec) c_17_V4Zn5.inp - OK ( 0.10 sec) c_17_zircon.inp - OK ( 0.10 sec) c_1_AsKSe2.inp - OK ( 0.06 sec) c_1_FeS2.inp - OK ( 0.05 sec) c_21_bainite.inp - OK ( 0.05 sec) c_21_bquartz.inp - OK ( 0.04 sec) c_21_CrSi2.inp - OK ( 0.05 sec) c_21_Mg2Ni.inp - OK ( 0.07 sec) c_22_Al5C3N.inp - OK ( 0.11 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.06 sec) c_22_moissanite6.inp - OK ( 0.07 sec) c_22_wurzite.inp - OK ( 0.02 sec) c_23_calcite.inp - OK ( 0.04 sec) c_23_Fe2P.inp - OK ( 0.04 sec) c_23_KAgCN2.inp - OK ( 0.10 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.06 sec) c_24_AlCCr2.inp - OK ( 0.07 sec) c_24_AlN3Ti4.inp - OK ( 0.10 sec) c_24_AsTi.inp - OK ( 0.06 sec) c_24_BNk.inp - OK ( 0.06 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.09 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.05 sec) c_24_Cu2Te.inp - OK ( 0.03 sec) c_24_CuS.inp - OK ( 0.04 sec) c_24_graphite.inp - OK ( 0.06 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.04 sec) c_24_lavesC14.inp - OK ( 0.08 sec) c_24_lavesC36.inp - OK ( 0.11 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.05 sec) c_24_londsalite.inp - OK ( 0.06 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.06 sec) c_24_Ni3Sn.inp - OK ( 0.07 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.08 sec) c_24_W2B5.inp - OK ( 0.09 sec) c_25_AgAuSe.inp - OK ( 0.05 sec) c_25_AlPS4.inp - OK ( 0.04 sec) c_25_BaS3.inp - OK ( 0.03 sec) c_27_aIrV.inp - OK ( 0.03 sec) c_27_aNp.inp - OK ( 0.04 sec) c_27_aS.inp - OK ( 0.08 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.18 sec) c_27_CaCl2.inp - OK ( 0.03 sec) c_27_CaTiO3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sym-2 (164 of 262) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dm-ls-scf-2 (177 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.04 sec) c_8_Fe2P.inp - OK ( 0.05 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.03 sec) c_9_LiNbO3.inp - OK ( 0.06 sec) c_9_moissanite.inp - OK ( 0.06 sec) c_9_NiS.inp - OK ( 0.04 sec) c_s24_CrCl3.inp - OK ( 0.10 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.01 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.02 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.01 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.01 sec) G_C5.inp - OK ( 0.01 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.01 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.01 sec) G_C7.inp - OK ( 0.01 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 ( 0.02 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.01 sec) G_D3d.inp - OK ( 0.01 sec) G_D3h.inp - OK ( 0.01 sec) G_D3.inp - OK ( 0.01 sec) G_D4d.inp - OK ( 0.01 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.01 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.01 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.01 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.01 sec) G_D7.inp - OK ( 0.01 sec) G_D8d.inp - OK ( 0.01 sec) G_D8h.inp - OK ( 0.01 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.05 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.01 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sym-5 (166 of 262) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-4-2 (178 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.23 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.15 sec) c_32_bcc.inp - OK ( 0.07 sec) c_32_bcristobalite.inp - OK ( 0.16 sec) c_32_Ca33Ge.inp - OK ( 0.18 sec) c_32_Ca7Ge.inp - OK ( 0.26 sec) c_32_causterite.inp - OK ( 0.16 sec) c_32_cferrite.inp - OK ( 0.69 sec) c_32_Cr23C6.inp - OK ( 0.50 sec) c_32_Cr3Si.inp - OK ( 0.09 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.16 sec) c_32_Cu3Au.inp - OK ( 0.05 sec) c_32_diamond.inp - OK ( 0.14 sec) c_32_F3W3C.inp - OK ( 0.36 sec) c_32_fcc.inp - OK ( 0.15 sec) c_32_ferrite.inp - OK ( 0.08 sec) c_32_fluorite.inp - OK ( 0.23 sec) c_32_Ga4Ni3.inp - OK ( 0.29 sec) c_32_hausterite.inp - OK ( 0.16 sec) c_32_Heusler.inp - OK ( 0.30 sec) c_32_hferrite16.inp - OK ( 0.12 sec) c_32_hferrite54.inp - OK ( 0.20 sec) c_32_La2O3.inp - OK ( 0.09 sec) c_32_NaCl.inp - OK ( 0.25 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.35 sec) c_32_Pt3O4.inp - OK ( 0.09 sec) c_32_Sb2Tl7.inp - OK ( 0.14 sec) c_32_Si34.inp - OK ( 0.25 sec) c_32_Si46.inp - OK ( 0.20 sec) c_32_spinel.inp - OK ( 0.23 sec) c_32_UB12.inp - OK ( 0.19 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.03 sec) c_5_AgAuTe4.inp - OK ( 0.04 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.04 sec) c_5_aSe.inp - OK ( 0.11 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.09 sec) c_5_Au5Mn2.inp - OK ( 0.04 sec) c_5_AuTe2.inp - OK ( 0.07 sec) c_5_B2Pd5.inp - OK ( 0.07 sec) c_5_bSe.inp - OK ( 0.07 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.02 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.10 sec) c_5_GeS2.inp - OK ( 0.07 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.05 sec) c_5_NiTi.inp - OK ( 0.03 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.42 sec) c_5_PdSn2.inp - OK ( 0.05 sec) c_5_Pu.inp - OK ( 0.04 sec) c_5_ZrO2.inp - OK ( 0.06 sec) c_7_AgZn.inp - OK ( 0.03 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.10 sec) c_7_FeTiO3.inp - OK ( 0.06 sec) c_7_PdAl.inp - OK ( 0.13 sec) c_8_AlF3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sym-4 (163 of 262) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/DFTB/regtest-nonscc (179 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600854148269 OK ( 10.73 sec) 2H2O_dpa_2.inp -34.38595986276750 OK ( 10.42 sec) 2H2O_dpa_3.inp -34.38555826981079 OK ( 11.42 sec) 2H2O_dpa_4.inp -34.32111670304096 OK ( 8.23 sec) 2H2O_dpa_5.inp -34.38555813732473 OK ( 14.19 sec) 2H2O_dpa_6.inp -34.32111661276933 OK ( 11.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-lrigpw-2 (150 of 262) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-2 (180 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287977 OK ( 5.75 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287977 OK ( 5.29 sec) CH3-BP-NONE.inp -7.36784986947976 OK ( 5.43 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172732 OK ( 6.30 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702644 OK ( 5.26 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348526 OK ( 7.95 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 5.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-admm-1 (162 of 262) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest-4 (181 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/LIBTEST test_01.inp - OK ( 5.78 sec) test_02.inp - OK ( 1.46 sec) test_pw.inp - OK ( 0.16 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.00 sec) test_pw_04.inp - OK ( 14.66 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.06 sec) test_cp_fm_gemm_02.inp - OK ( 0.12 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.08 sec) dbcsr_multistack.inp - OK ( 0.26 sec) dbcsr_types.inp - OK ( 0.21 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.34 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.29 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.25 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.28 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.26 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.16 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_io_1.inp - OK ( 0.08 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.28 sec) test_eri_mme_accuracy.inp - OK ( 0.96 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.13 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.98 sec) test_eri_mme_performance.inp - OK ( 2.14 sec) test_minimax.inp - OK ( 0.64 sec) test_shg_integrals_01.inp - OK ( 2.13 sec) test_shg_integrals_02.inp - OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/LIBTEST (157 of 262) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nmr-5 (182 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615065 OK ( 1.39 sec) HeH-cdft-newton-fd1.inp -2.432124886301603 OK ( 5.16 sec) HeH-cdft-md-newton-1-1.inp -2.438122049522086 OK ( 2.65 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661478103 OK ( 3.84 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478286 OK ( 3.74 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301821 OK ( 3.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-4-3 (170 of 262) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-shell-pol (183 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.09 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.02 sec) c_10_bB.inp - OK ( 0.77 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.05 sec) c_10_caswellsiverite.inp - OK ( 0.04 sec) c_10_Fe7W6.inp - OK ( 0.08 sec) c_10_H3Ho.inp - OK ( 0.15 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.07 sec) c_10_Mo2B5.inp - OK ( 0.08 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.03 sec) c_12_Al2CdS4.inp - OK ( 0.06 sec) c_12_BPO4.inp - OK ( 0.05 sec) c_13_MoNi4.inp - OK ( 0.05 sec) c_13_PdS.inp - OK ( 0.06 sec) c_13_Te4Ti5.inp - OK ( 0.05 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.15 sec) c_14_ST12.inp - OK ( 0.03 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.03 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.04 sec) c_17_Al2Cu.inp - OK ( 0.09 sec) c_17_Al3Ti.inp - OK ( 0.05 sec) c_17_Al3Zr.inp - OK ( 0.06 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.05 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.04 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.35 sec) c_17_bBeO.inp - OK ( 0.09 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.11 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.07 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.05 sec) c_17_In2S3.inp - OK ( 0.12 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.07 sec) c_17_Mn12Th.inp - OK ( 0.09 sec) c_17_Mn3O4.inp - OK ( 0.08 sec) c_17_MoB.inp - OK ( 0.05 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.06 sec) c_17_NbNi8.inp - OK ( 0.08 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.05 sec) c_17_PPr4.inp - OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sym-1 (168 of 262) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-stress (184 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137082676 OK ( 4.30 sec) si8_lsd_broy_wc_list.inp 992.1693045932 OK ( 4.28 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824010 OK ( 4.29 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 4.20 sec) c8_kerker.inp -44.11857062837816 OK ( 1.09 sec) c8_pmix.inp -43.56688833744318 OK ( 1.00 sec) c8_pmix_gapw.inp -41.11266625407765 OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-6-3 (174 of 262) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hirshfeld (185 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 5.15 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 4.99 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 5.54 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 6.28 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 9.37 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005362575 OK ( 6.16 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644223656 OK ( 5.21 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 10.18 sec) G0W0_OH_PBE.inp 11.80 OK ( 10.26 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.97 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 10.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gw-cubic (152 of 262) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-image (186 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 0.96 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.79 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.08 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.91 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.95 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.05 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.53 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.81 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.37 sec) H2-rtp-efield.inp -0.82968796540244 OK ( 1.29 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 1.81 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 2.02 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 1.81 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 0.99 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701470147 OK ( 3.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-rtp-2 (173 of 262) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/NEB/regtest-4 (187 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 0.98 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.11 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.12 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.26 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 0.96 sec) ethene.inp 0.300193181240E-02 OK ( 0.32 sec) butane.inp 0.465913117368E-01 OK ( 1.03 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.38 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.25 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.44 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.31 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.28 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.30 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.32 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.22 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.14 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.39 sec) h2po4.inp -0.793833783008E+01 OK ( 0.77 sec) multi_psf.inp -0.379512460146E+01 OK ( 2.10 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.72 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.55 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.10 sec) water_intern.inp 0.326709021725E-02 OK ( 0.04 sec) argon_msst.inp 0.400621469678E+03 OK ( 0.12 sec) argon_msst_damped.inp 0.393987889376E+03 OK ( 0.12 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-2021-04-21_12-52-51/tests/Fist/regtest-1-2 (171 of 262) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-meta (188 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.33 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.46 sec) H+.inp 0.016349647995117 OK ( 0.41 sec) ef.inp 0.000237442973528 OK ( 0.01 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.27 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896619 OK ( 0.04 sec) multipole_charge_check.inp -15.287641646632462 OK ( 0.04 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.23 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.18 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 1.98 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 2.55 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.96 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.74 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 6.06 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105129 OK ( 2.94 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.19 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.87 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-1-3 (172 of 262) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mp2-2 (189 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.40 sec) HeH-cdft-newton-fd1backward.inp -2.80099212376775 OK ( 1.35 sec) HeH-cdft-newton-fd2.inp -2.71319717031695 OK ( 1.51 sec) HeH-cdft-newton-fd1central.inp -2.76357380126768 OK ( 1.59 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852825845044 OK ( 4.80 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516508 OK ( 0.90 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811923763 OK ( 5.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-4-2 (178 of 262) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ot-refine-2 (190 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429034053 OK ( 9.48 sec) input_shell.inp -178.836492432594270 OK ( 10.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-shell-pol (183 of 262) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-2-1 (191 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581145 OK ( 2.57 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728300 OK ( 3.58 sec) CH3-hybrid-handh-lsd.inp -39.50416074421371 OK ( 3.38 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535565 OK ( 3.37 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303216 OK ( 3.78 sec) NE-hybrid-HSE03-lda.inp -128.91384797314001 OK ( 3.56 sec) NE-hybrid-HSE06-lda.inp -128.80112152310477 OK ( 3.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hybrid-2 (176 of 262) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dft-vdw-corr-1 (192 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 0.40 sec) ace_ala_nme_pm6_01.inp -67.527159993648411 OK ( 1.64 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.70 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.72 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 0.85 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 0.98 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 0.91 sec) ace_ala_nme_pm6_07.inp -67.527154866005048 OK ( 1.54 sec) ace_ala_nme_pm6_08.inp -67.527152248921084 OK ( 1.49 sec) ace_ala_nme_pm6_09.inp -67.527152248921084 OK ( 1.61 sec) ace_ala_nme_pm6_10.inp -67.527164714463197 OK ( 0.90 sec) ace_ala_nme_pm6_11.inp -67.527159837474073 OK ( 0.97 sec) ace_ala_nme_pm6_12.inp -67.527159837474073 OK ( 1.20 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.31 sec) H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 0.41 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dm-ls-scf-2 (177 of 262) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/DFTB/regtest (193 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.06 sec) ch2o-2.inp -5.82159061359820 OK ( 0.14 sec) ch2o-3.inp -5.81373413468792 OK ( 0.15 sec) ch2o-r.inp -5.81373413468792 OK ( 0.10 sec) h2-1.inp -0.70875565358819 OK ( 0.04 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 -131.08636939008767 OK ( 0.70 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.69 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.47 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.73 sec) MoS.inp -2.99616182900092 OK ( 0.41 sec) n2.inp -4.86560729572791 OK ( 0.50 sec) s2.inp -4.83731808711857 OK ( 0.12 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.06 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.30 sec) h2o-32_atprop.inp -131.08636939008767 OK ( 0.74 sec) co2_1.inp -8.55586246566686 OK ( 0.06 sec) co2_2.inp -8.55586246566686 OK ( 0.07 sec) co2_3.inp -8.55586246566686 OK ( 0.04 sec) si_kp1.inp -10.06358203475393 OK ( 0.60 sec) si_kp2.inp - OK ( 7.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/DFTB/regtest-nonscc (179 of 262) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest-4 4ring1.inp -596.99320470530733 OK ( 2.08 sec) 4ring2.inp -596.99253706256718 OK ( 2.20 sec) 5ring1.inp -747.21035426293111 OK ( 1.90 sec) 5ring2.inp -747.21035426293111 OK ( 2.17 sec) 5ring3.inp -747.20965558442185 OK ( 2.02 sec) 6ring1.inp -896.90110401254890 OK ( 2.01 sec) 6ring2.inp -896.90118006227135 OK ( 1.97 sec) 6ring3.inp -896.90058084918076 OK ( 1.92 sec) 6ring4.inp -896.90057395788904 OK ( 2.21 sec) 6ring5.inp -896.90289247651197 OK ( 2.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest-4 (181 of 262) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/xTB/regtest (194 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-9 (195 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.29 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.44 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.60 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.30 sec) o2-gapw-uks-3.inp 0.106828E+04 OK ( 6.06 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 4.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nmr-5 (182 of 262) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-gapw (196 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.32 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.35 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.28 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.31 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.28 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.34 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.25 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.28 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452857E-02 OK ( 6.20 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 6.11 sec) mtd_test0_cuthill.inp -0.876148635017E-02 OK ( 6.63 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 6.53 sec) mtd_test0_cuthillslow.inp -0.980794744890E-02 OK ( 7.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-15 (175 of 262) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-4-1 (197 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 0.33 sec) htest_2.inp -17.14603641519600 OK ( 0.34 sec) htest_3.inp -17.14603641519599 OK ( 0.41 sec) htest_4.inp -17.14603641519600 OK ( 0.35 sec) htest_5.inp -17.14603641519601 OK ( 0.37 sec) htest_6.inp -17.14603641519600 OK ( 0.53 sec) htest_7.inp -17.13771713041180 OK ( 0.44 sec) htest_8.inp -17.13771713041178 OK ( 0.45 sec) htest_9.inp -17.13771713041178 OK ( 0.67 sec) hlsd_1.inp -16.81101156813313 OK ( 0.64 sec) hlsd_2.inp -16.81101156813313 OK ( 0.96 sec) hlsd_3.inp -16.81101156813313 OK ( 0.66 sec) hlsd_4.inp -16.81101156813314 OK ( 0.80 sec) hlsd_5.inp -16.81101156813313 OK ( 0.79 sec) hlsd_6.inp -16.80070757658135 OK ( 0.78 sec) hlsd_7.inp -16.80070757658133 OK ( 0.82 sec) hlsd_8.inp -16.80070757658133 OK ( 1.06 sec) hlsd_9.inp -16.80070757658133 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hirshfeld (185 of 262) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-4 (198 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.30 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.36 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.28 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.09 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.11 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.11 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.08 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.13 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.28 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.12 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.53 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.13 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.12 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.34 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.89 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.69 sec) sod.inp 0.119421504330E+02 OK ( 0.25 sec) sod2.inp 0.119421504330E+02 OK ( 0.25 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.97 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.94 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.13 sec) H2O-ST_debug.inp 0.000001983411 OK ( 3.45 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.29 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.32 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.81 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.75 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-2 (180 of 262) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-1-1 (199 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976297 OK ( 3.93 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976297 OK ( 4.40 sec) Cu-H2-qmmm-image-2.inp -1.15440438005054 OK ( 3.92 sec) Cu-H2-qmmm-image-3.inp -1.11673069976316 OK ( 6.91 sec) Cu-H2-qmmm-image-4.inp -1.11520145054562 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-image (186 of 262) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-chi-1 (200 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 18.09 sec) acid_water_meta.inp -79.84585655596864 OK ( 3.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-meta (188 of 262) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-14 (201 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669215 OK ( 0.32 sec) h2o_ot_chol_diis_1.inp -17.13847256795213 OK ( 0.25 sec) h2o_ot_lwdn_1.inp -17.09607220197872 OK ( 0.28 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.33 sec) o2_ot_chol_1.inp -31.70785812512630 OK ( 0.34 sec) o2_ot_chol_diis_1.inp -31.82229826058807 OK ( 0.57 sec) o2_ot_lwdn_1.inp -31.70373819277469 OK ( 0.40 sec) o2_ot_lwdn_diis_1.inp -31.81621403029271 OK ( 0.59 sec) h2o_ot_precond_2.inp -15.99989407904090 OK ( 0.13 sec) h2o_ot_precond_3.inp -15.99989407904090 OK ( 0.14 sec) h2o_ot_precond_5.inp -15.99918948167221 OK ( 0.17 sec) h2o_ot_precond_6.inp -15.99918948167220 OK ( 0.16 sec) h2o_ot_precond_7.inp -15.97103079420189 OK ( 0.17 sec) h2o_ot_precond_8.inp -15.97103079420189 OK ( 0.20 sec) h2o_ot_precond_10.inp -16.03148125390910 OK ( 0.21 sec) h2o_ot_precond_11.inp -16.03148125390910 OK ( 0.14 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.19 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.23 sec) no_ot_precond_5.inp -24.52785846600640 OK ( 0.31 sec) no_ot_precond_6.inp -24.52785846600640 OK ( 0.22 sec) no_ot_precond_7.inp -24.50843741735971 OK ( 0.27 sec) no_ot_precond_8.inp -24.50843741735972 OK ( 0.29 sec) no_ot_precond_10.inp -24.51330398781535 OK ( 0.26 sec) no_ot_precond_11.inp -24.51330398781534 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ot-refine-2 (190 of 262) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-10 (202 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.08 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.10 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.23 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.12 sec) epc_1.inp -4.07357205844602 OK ( 0.15 sec) epc_2.inp -4.07355023693330 OK ( 0.10 sec) epc_3.inp -4.10500910796088 OK ( 0.12 sec) epc_4.inp -4.07358020377115 OK ( 0.21 sec) fdeb_1.inp - OK ( 0.86 sec) fdeb_2.inp - OK ( 1.26 sec) fdeb_3.inp - OK ( 0.90 sec) fdeb_4.inp - OK ( 1.26 sec) fdeb_5.inp - OK ( 0.91 sec) fdeb_6.inp - OK ( 1.40 sec) fdeb_7.inp - OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/DFTB/regtest (193 of 262) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ot-refine (203 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 4.98 sec) H2-vib_tc.inp -5.75148845 OK ( 5.32 sec) H2O-2.inp -17.14619644944912 OK ( 0.75 sec) H2O-3.inp -17.14553123442895 OK ( 0.90 sec) H2O-4.inp -17.14677584577025 OK ( 0.82 sec) ZrO.inp -62.20561057734395 OK ( 0.47 sec) Ar-12.inp -21.04251999575907 OK ( 0.79 sec) Ar-13.inp -21.12624107439710 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-2-1 (191 of 262) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-1 (204 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482432 OK ( 11.61 sec) H2O-02.inp -17.157097357547663 OK ( 11.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mp2-2 (189 of 262) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/SE/regtest_2 (205 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260900 OK ( 3.25 sec) 2gly_IT-NEB-CV.inp -1.78745287514245 OK ( 5.07 sec) 2gly_IT-NEB-CV-res.inp -1.79824935453826 OK ( 1.93 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294968392 OK ( 8.16 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84499281584920 OK ( 8.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/NEB/regtest-4 (187 of 262) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mp2-1 (206 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.53 sec) HeH-cdft-secant.inp -2.43380161366974 OK ( 2.25 sec) HeH-cdft-broyden-bt1.inp -2.43247404298199 OK ( 3.05 sec) HeH-cdft-broyden-bt2.inp -2.43226496743129 OK ( 3.68 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788181352 OK ( 2.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-4-1 (197 of 262) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gapw-2 (207 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051012 OK ( 0.23 sec) wdim_nonscc.inp -5.77017237051012 OK ( 0.16 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.15 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.26 sec) epc_1.inp -5.77019903377017 OK ( 0.22 sec) epc_2.inp -5.77017237051012 OK ( 0.20 sec) epc_3.inp -5.77019903377017 OK ( 0.26 sec) epc_4.inp -5.77021119370206 OK ( 0.29 sec) fdeb_1.inp - OK ( 1.25 sec) fdeb_2.inp - OK ( 1.34 sec) fdeb_3.inp - OK ( 1.10 sec) fdeb_4.inp - OK ( 1.41 sec) fdeb_5.inp - OK ( 1.03 sec) fdeb_6.inp - OK ( 1.40 sec) fdeb_7.inp - OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/xTB/regtest (194 of 262) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-2-erf (208 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728107 OK ( 2.02 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.33 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475012 OK ( 6.47 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 5.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-gapw (196 of 262) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-md-lgvregion (209 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052111353 OK ( 2.77 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.30 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.06 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.10 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.78 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.31 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.20 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.32 sec) dftd3src1.inp -0.02610167828267 OK ( 5.65 sec) dftd3src2.inp -0.01190472610032 OK ( 7.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dft-vdw-corr-1 (192 of 262) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-2-swave (210 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10530459905863 OK ( 8.25 sec) C2H4_GRRM.inp -13.92453880694766 OK ( 0.34 sec) h2o_GRRM.inp 1465.675518 OK ( 3.68 sec) C2H4_frozen_GRRM.inp -13.92453880694765 OK ( 0.33 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.31 sec) C2H4_SCINE.inp -13.13721155240761 OK ( 0.45 sec) h2o_SCINE.inp 1465.675518 OK ( 3.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gpw-9 (195 of 262) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-8 (211 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.01 sec) crys_per_qmmm_anal.inp -0.03306937253921 OK ( 2.26 sec) crys_per_qmmm_spln.inp -0.03306936689228 OK ( 2.23 sec) crys_per_qmmm_none.inp -0.08375440741161 OK ( 1.41 sec) acn-qmmm-re.inp -14.78512402427821 OK ( 0.68 sec) acn-conn-1.inp -291.88277950565498 OK ( 2.29 sec) wat_nacl.inp -16.691503876246998 OK ( 2.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-4 (198 of 262) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-2 (212 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.21 sec) pot_input.inp 0.427871243040E-01 OK ( 0.05 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.05 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.06 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.08 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.06 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.06 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.05 sec) gmax.inp -0.108299222629E+01 OK ( 0.09 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.10 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.22 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.00 sec) argon.inp -0.211229963864E+00 OK ( 0.87 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.84 sec) water_1.inp 0.374760458659E-02 OK ( 0.85 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.12 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.13 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.12 sec) water_2.inp 0.268336530288E-02 OK ( 0.93 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-1-1 (199 of 262) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-almo-eda (213 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 3.06 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.79 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 5.16 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 5.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-chi-1 (200 of 262) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-gauss (214 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316853E-02 OK ( 2.61 sec) LiH-stress-lda-uks.inp -5.41331233591E-02 OK ( 3.50 sec) LiH-stress-pbe-rks.inp 3.10592428842E-01 OK ( 3.49 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 6.65 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 2.99 sec) SiC-stress-tpss.inp 1.33145056113E+00 OK ( 19.24 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 5.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-stress (184 of 262) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest-3-3 (215 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668718 OK ( 1.62 sec) water-cdft-1.inp 7.980507208154 OK ( 0.37 sec) water-cdft-2.inp 7.980507208154 OK ( 0.39 sec) water-cdft-3.inp 7.980507208154 OK ( 0.37 sec) water-cdft-4.inp 7.980507208154 OK ( 0.38 sec) water-cdft-5.inp 7.980507208154 OK ( 0.37 sec) water-cdft-6.inp 7.980507208154 OK ( 0.39 sec) water-cdft-9.inp 9.993315307080 OK ( 4.65 sec) water-cdft-7.inp 7.895327942825 OK ( 0.38 sec) water-cdft-8.inp 7.980463707323 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-1 (204 of 262) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-epr-2 (216 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.75 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.82 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.76 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.64 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.40 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.81 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.65 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.70 sec) Si_tersoff_qmmm.inp -3418.06809308936499 OK ( 5.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/SE/regtest_2 (205 of 262) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ot-1-vib (217 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 0.88 sec) h2o_ot_refine_2.inp -17.09533893327903 OK ( 0.76 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 0.84 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 0.79 sec) o2_ot_refine_1.inp -31.50322326962599 OK ( 1.28 sec) o2_ot_refine_2.inp -31.29867256671332 OK ( 1.17 sec) o2_ot_refine_diis_1.inp -31.68975974949758 OK ( 1.30 sec) o2_ot_refine_diis_2.inp -31.26277230138910 OK ( 1.25 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.25 sec) o2_ot_refine_roks.inp -31.23722653728790 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ot-refine (203 of 262) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-all-electron (218 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 1.16 sec) NO2-ROKS.inp -203.77833570926870 OK ( 2.32 sec) C-levelshift.inp -37.44694658478224 OK ( 1.35 sec) H2-pbe-restart-run.inp -0.60698327541570 OK ( 4.04 sec) H2-pbe-restart-rerun.inp -0.60698327541576 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-gapw-2 (207 of 262) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hybrid-1 (219 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012353 OK ( 6.24 sec) Li.inp -7.442887463667666 OK ( 7.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mp2-1 (206 of 262) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/FARMING/regtest-1 (220 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.85 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.89 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.03 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.06 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.95 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 2.01 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.04 sec) imp_test_21.inp 0.804574647188983 OK ( 0.01 sec) imp_test_22.inp 0.804574647188983 OK ( 0.01 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 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 ( 0.03 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 ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.02 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-14 (201 of 262) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/FE/regtest-1 (221 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029995 OK ( 1.28 sec) langevin_regions-2.inp -34.29678091854695 OK ( 1.32 sec) langevin_regions-3.inp -34.28350497029995 OK ( 1.22 sec) langevin_regions-4.inp -34.28727330165907 OK ( 1.26 sec) langevin_regions-5.inp -34.36743843099324 OK ( 1.85 sec) langevin_regions-6.inp -34.36335813030995 OK ( 1.56 sec) langevin_regions-7.inp -34.37404120268137 OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-md-lgvregion (209 of 262) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-9 (222 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.15 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.14 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.16 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.17 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.26 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.16 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.59 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.64 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.72 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.61 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.13 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.51 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.42 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.20 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.78 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.85 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-10 (202 of 262) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ot-refine-3 (223 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.27 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.43 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.57 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.30 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.41 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.31 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.43 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.68 sec) HeH-cdft-5.inp 0.1451730892931 OK ( 0.80 sec) HeH-cdft-6.inp 0.1451730892931 OK ( 0.82 sec) HeH-cdft-7.inp 0.1451730892931 OK ( 0.72 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.29 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-2 (212 of 262) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-11 (224 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073058552 OK ( 10.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-almo-eda (213 of 262) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-as (225 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.95 sec) G87_2.inp -0.145433971013E+01 OK ( 2.56 sec) G96.inp -0.136974966200E+01 OK ( 2.82 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.83 sec) water.inp -0.217671791223E-04 OK ( 0.98 sec) water_vel.inp 0.326955141887E-03 OK ( 0.95 sec) water_2.inp 0.210987116850E-02 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-8 (211 of 262) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-rtp-1 (226 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796693 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196073 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633920 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178601 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126082 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165068 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555362 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093564 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139048 OK ( 0.50 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 2.01 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146547 OK ( 1.88 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382167 OK ( 1.87 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631512 OK ( 2.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-2-erf (208 of 262) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-13 (227 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/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 ( 0.27 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743669 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733719 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724426 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974591 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532483 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491837 OK ( 0.44 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 0.63 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602525 OK ( 0.67 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799582 OK ( 4.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-2-swave (210 of 262) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nmr-3 (228 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/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-2021-04-21_12-52-51/tests/Fist/regtest-gauss (214 of 262) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/NEB/regtest-2 (229 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088573 OK ( 2.65 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104154 OK ( 2.70 sec) H2O-hybrid-pbe0.inp -76.31995335312666 OK ( 2.43 sec) H2O-hybrid-b3lyp.inp -76.37338940401852 OK ( 2.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hybrid-1 (219 of 262) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-3-1 (230 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.30 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.37 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-epr-2 (216 of 262) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.64 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.35 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-all-electron (218 of 262) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mom-1 (231 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880781 OK ( 1.79 sec) wfn_ex2.inp -636.12635360967852 OK ( 1.68 sec) wfn_ex3.inp -636.12635356504268 OK ( 2.04 sec) wfn_ex4.inp -636.12635359101193 OK ( 2.09 sec) H2O-4.inp -636.04298707893531 OK ( 3.21 sec) LiH.inp 1.04528094398E+01 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest-3-3 (215 of 262) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 0.41 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683763 OK ( 0.44 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232899 OK ( 0.74 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232901 OK ( 0.67 sec) h2o_ot_refine_3.inp -17.08884672065213 OK ( 0.26 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.23 sec) o2_ot_refine_3.inp -31.60858514413051 OK ( 0.40 sec) o2_ot_refine_4.inp -31.58768162895350 OK ( 0.39 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.15 sec) h2o_ot_precond_2.inp -16.06790080254975 OK ( 0.14 sec) h2o_ot_precond_3.inp -16.02559849783372 OK ( 0.14 sec) h2o_ot_precond_4.inp -15.85782186391533 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ot-refine-3 (223 of 262) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/NEB/regtest-1 (232 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-pao-3 (233 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.03 sec) farming-2.inp - OK ( 1.03 sec) farming-3.inp - OK ( 0.85 sec) farming-4.inp - OK ( 1.05 sec) farming-5.inp - OK ( 1.14 sec) farming-6.inp - OK ( 0.88 sec) farming-7.inp - OK ( 0.95 sec) farming-8.inp - OK ( 0.86 sec) farming-9.inp - OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/FARMING/regtest-1 (220 of 262) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/optimize_input/regtest-1 (234 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-spin-spin-1 (235 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.54 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.51 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.40 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.26 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.32 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.31 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.38 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-9 (222 of 262) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-properties/resp (236 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.07 sec) driver.inp 0.1072347063760515E+03 OK ( 0.35 sec) driver-restart.inp 0.1076965059321603E+03 OK ( 0.81 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/optimize_input/regtest-1 (234 of 262) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nmr-2 (237 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.06 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.62 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/FE/regtest-1 (221 of 262) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest-3-1 (238 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.24 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.19 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.27 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.27 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.31 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-11 (224 of 262) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-field (239 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.30 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.73 sec) H2-rtp.inp -0.90223968349591 OK ( 0.81 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.22 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.89 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-rtp-1 (226 of 262) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/FE/regtest-3 (240 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.81 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.50 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.51 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.42 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-pao-3 (233 of 262) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-optbas (241 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775294 OK ( 1.31 sec) 2gly_CI-NEB.inp -0.18925537289876 OK ( 1.19 sec) 2gly_EB-NEB.inp 49.27319370383567 OK ( 1.04 sec) 2gly_IT-NEB.inp 0.38518828458609 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/NEB/regtest-1 (232 of 262) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-linearscaling (242 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-as h2o.inp -17.12434837130649 OK ( 2.00 sec) be.inp -14.49107600944330 OK ( 8.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-as (225 of 262) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-field efield.inp - OK ( 0.15 sec) dfield.inp - OK ( 0.10 sec) efield_md.inp 0.374760458659E-02 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-field (239 of 262) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SWARM/regtest-glbopt-1 (243 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/TAMC/regtest (244 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604387 OK ( 0.97 sec) 2gly_DIIS-NEB.inp -2.62726002521103 OK ( 1.04 sec) 2gly_DIIS-SD-NEB.inp -0.92697352458297 OK ( 0.89 sec) 2gly_DIIS-SD-2.inp -1.06490775750384 OK ( 1.17 sec) 2gly_DIIS-DNEB.inp -1.91989337360800 OK ( 1.32 sec) 2gly_DIIS-SM.inp 1.75820641299383 OK ( 1.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/NEB/regtest-2 (229 of 262) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS (245 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.72 sec) ch4-gapw-issc-2.inp 0.1124123675279380E+01 OK ( 0.96 sec) no-gapw-issc-1.inp 0.2411285287767604E+03 OK ( 1.03 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.37 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.83 sec) he-polar-1.inp 0.136258E+02 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-spin-spin-1 (235 of 262) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/NEB/regtest-3 (246 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 4.95 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.65 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nmr-3 (228 of 262) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-lsroks (247 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.55 sec) CH3OH_periodic.inp 2.456029 OK ( 0.38 sec) graphite.inp -1.073313 OK ( 1.33 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.42 sec) graphite_REPEAT.inp 0.006058 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-properties/resp (236 of 262) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-lrigpw (248 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.26 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.32 sec) vib-mixed.inp 2160.693948 OK ( 2.95 sec) dip-mixed.inp -17.248506334913060 OK ( 0.78 sec) vib-int-mixed.inp 2284.489403 OK ( 12.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ot-1-vib (217 of 262) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/FE/regtest-2 (249 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.28 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 -12.913048351744974 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SE/regtest-3-1 (238 of 262) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 6.62 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.05 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.04 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-13 (227 of 262) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-fftw (250 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.40 sec) HeH-cdft-state-1.inp 0.048406444544 OK ( 2.02 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.19 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574451 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-cdft-3-1 (230 of 262) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/ATOM/regtest-libxc (251 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sto (252 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 0.79 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 0.73 sec) h2o_pbe_mom_s2.inp -16.85959056543650 OK ( 0.82 sec) h2o_pbe_mom_s3.inp -16.81975343065703 OK ( 0.75 sec) h2o_pbe_t1.inp -16.96729857610812 OK ( 0.84 sec) h2o_pbe_mom_t2.inp -16.87080862224982 OK ( 0.67 sec) h2o_pbe_mom_t3.inp -16.82720533371020 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-mom-1 (231 of 262) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ri-laplace-mp2-cubic (253 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.03 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/ATOM/regtest-libxc (251 of 262) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dm-ls-scf-4 (254 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097875 OK ( 1.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QMMM/QS/regtest-lrigpw (248 of 262) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-almo-trustr (255 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.52 sec) w3-filter.inp -51.14051793253211 OK ( 0.99 sec) w3-filter-2.inp -78.30555080313515 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-linearscaling (242 of 262) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-fftw H2-big-1.inp -28.149134408985852 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-fftw (250 of 262) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nlmo (256 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hfx-ri (257 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-lsroks O2.inp -31.43642997434281 OK ( 1.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-lsroks (247 of 262) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-gal19 (258 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664362 OK ( 0.84 sec) 2gly_IT-NEB-res.inp 0.38518828458609 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/NEB/regtest-3 (246 of 262) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/NNP/regtest-1 (259 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 2.81 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/FE/regtest-3 (240 of 262) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/FE/regtest-2 (249 of 262) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-as-1 (260 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845337 OK ( 1.14 sec) opt-1.inp -.46916008E+03 OK ( 4.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-optbas (241 of 262) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.28 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.30 sec) LJ10_mincrawl_1.inp -0.28421901E-01 OK ( 2.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/SWARM/regtest-glbopt-1 (243 of 262) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-spgr (261 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171459 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-gal19 (258 of 262) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-spgr (262 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sto H2O_t1.inp -75.65968909944604 OK ( 3.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-sto (252 of 262) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/TAMC/regtest dimer.inp -31.336010779487971 OK ( 4.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/TAMC/regtest (244 of 262) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.10 sec) zro_print_atoms.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/Fist/regtest-spgr (262 of 262) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS C.inp -5.33863059845550 OK ( 5.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS (245 of 262) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 8.25 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nmr-2 (237 of 262) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-spgr copper.inp 225 OK ( 1.31 sec) quartz.inp 154 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-spgr (261 of 262) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 7.84 sec) Si-nlmos.inp 118.5296581662 OK ( 6.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-nlmo (256 of 262) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705912359 OK ( 0.91 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912356 OK ( 0.70 sec) H2O-dft-ls-PROOT3.inp -17.031737715859993 OK ( 0.69 sec) H2O-dft-ls-PROOT4.inp -17.031737702677933 OK ( 0.74 sec) H2O-dft-ls-PROOT5.inp -17.031737600352219 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156235 OK ( 0.67 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156235 OK ( 0.58 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156235 OK ( 0.59 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156161 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162673 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912356 OK ( 0.58 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912363 OK ( 0.60 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156235 OK ( 0.59 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156235 OK ( 0.53 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706156235 OK ( 0.54 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706156235 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-dm-ls-scf-4 (254 of 262) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720121 OK ( 8.11 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944016 OK ( 7.96 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944014 OK ( 7.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-ri-laplace-mp2-cubic (253 of 262) done in 25.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846594965 OK ( 5.07 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104840161118 OK ( 4.77 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932268146 OK ( 3.08 sec) Cubic_RPA_CH3.inp -7.414901056475022 OK ( 6.16 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386950413 OK ( 4.18 sec) RPA_kpoints_H2O.inp -17.384612021186566 OK ( 31.38 sec) RPA_kpoints_H2O_batched.inp -17.384612021323569 OK ( 65.88 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519559 OK ( 8.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-rpa-cubic-scaling (169 of 262) done in 134.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725784448 OK ( 7.05 sec) FHchain-dogleg.inp -99.282984855903337 OK ( 17.98 sec) water-ionic-md-cauchy.inp -33.942337065602487 OK ( 2.86 sec) ice-block-diag-trustr.inp -137.557304501045223 OK ( 10.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-almo-trustr (255 of 262) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 4.88 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.17 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 4.68 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 25.54 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 4.62 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 4.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/NNP/regtest-1 (259 of 262) done in 48.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524359412 OK ( 2.96 sec) H2O-hfx-identity.inp -75.70775582866521 OK ( 2.21 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303460589 OK ( 10.30 sec) H2O-hybrid-b3lyp.inp -76.15358900493915 OK ( 0.89 sec) CH-hfx-ri-mo.inp -37.91967383839915 OK ( 0.59 sec) CH-hfx-ri-rho.inp -38.26006228355610 OK ( 4.10 sec) CH3-ADMM.inp -7.36918928538429 OK ( 3.54 sec) CH3-hfx-converged.inp -7.21317273071997 OK ( 12.39 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949177340 OK ( 19.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-hfx-ri (257 of 262) done in 61.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947358 OK ( 3.03 sec) h2_gapw_2-2.inp 4.08762365 OK ( 2.58 sec) h2_gapw_2-3.inp -1.12703481947358 OK ( 3.16 sec) h2_gapw_2-3.inp 6.34129968 OK ( 2.87 sec) h2_gapw_2-4.inp -1.12703481947358 OK ( 3.11 sec) h2_gapw_2-4.inp 10.57997133 OK ( 3.07 sec) h2_gapw_pp_2-2.inp -1.12609343153655 OK ( 2.35 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 2.30 sec) h2_gapw_pp_2-3.inp -1.12609343153656 OK ( 2.46 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 2.52 sec) h2_gapw_pp_2-4.inp -1.12609343153655 OK ( 2.85 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 2.89 sec) h2_gpw_pp_2-2.inp -1.12622646044782 OK ( 2.02 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 1.96 sec) h2_gpw_pp_2-3.inp -1.12622646044782 OK ( 2.16 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 2.20 sec) h2_gpw_pp_2-4.inp -1.12622646044782 OK ( 2.59 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 2.59 sec) h2o_gapw_2-2.inp -76.01197041050622 OK ( 2.88 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 2.89 sec) ch2_gapw_2-3.inp -38.91914381184165 OK ( 4.97 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 4.97 sec) ch2_gapw_pp_2-3.inp -6.51646227467093 OK ( 5.06 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 5.08 sec) ch2_gpw_pp_2-3.inp -6.51682932586245 OK ( 4.72 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 4.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/tests/QS/regtest-as-1 (260 of 262) done in 92.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-52-51 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=90.15, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=33.5324, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=20.629199999999983, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=12.91, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=9.082000000000003, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=4.81, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3389 Total number of tests 3389 GREPME 0 0 3389 0 3389 X Summary: correct: 3389 / 3389; 15min Status: OK -------------------------------------------------------------------------- Regtest took 906.00 seconds. -------------------------------------------------------------------------- Wed Apr 21 13:07:56 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-04-21 13:07:56+00:00