StartDate: 2021-04-21 12:08:01+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-gcc9... success :-) Trying to pull image cp2k-gcc9... image not found. #################### Building Image cp2k-gcc9 #################### Dockerfile: /tools/docker/Dockerfile.test_ssmp Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-gcc9-arch-f73:gittree-27ae894-buildargs-90d8054 Sending build context to Docker daemon 74.24kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> d58f8dcce894 Step 3/9 : WORKDIR /workspace ---> Running in 957a3959d065 Removing intermediate container 957a3959d065 ---> 6eb9383e1773 Step 4/9 : COPY ./scripts/install_basics.sh . ---> c81b74faf2bb Step 5/9 : RUN ./install_basics.sh ---> Running in 9e492ee7ee45 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 ... 18229 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 9e492ee7ee45 ---> b7e313722fd6 Step 6/9 : COPY ./scripts/install_regtest.sh . ---> 8b1fb1bb1147 Step 7/9 : RUN ./install_regtest.sh local ssmp ---> Running in d43355e9c2ad './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 d43355e9c2ad ---> e01d516bd10f Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 0c5745fedb1a Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"] ---> Running in eb82dfbbe648 Removing intermediate container eb82dfbbe648 ---> 7c09b62895eb Successfully built 7c09b62895eb Successfully tagged gcr.io/cp2k-org-project/img_cp2k-gcc9-arch-f73:gittree-a03e945-buildargs-af4f595 Pushing image cp2k-gcc9... done. #################### Running Image cp2k-gcc9 #################### ========== 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 12:29:43 UTC 2021 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43 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 9.3.0-17ubuntu1~20.04) 9.3.0 Copyright (C) 2019 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 9.3.0-17ubuntu1~20.04) 9.3.0 Copyright (C) 2019 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_12-29-43/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 (0x00007ffe741ea000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007f803afc7000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f803afbc000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f803af99000) libfftw3.so.3 => /lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007f803ad93000) libfftw3_omp.so.3 => /lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007f803ad88000) libopenblas.so.0 => /lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007f8038bfb000) libstdc++.so.6 => /lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f8038a1a000) libgfortran.so.5 => /lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007f8038752000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f8038603000) libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 (0x00007f80385d7000) libgomp.so.1 => /lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f8038593000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f8038578000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f8038386000) /lib64/ld-linux-x86-64.so.2 (0x00007f803f4f2000) libquadmath.so.0 => /lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f803833c000) -------------------------------------------------------------------------- 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_12-29-43/test/UNIT/parallel_rng_types_unittest (1 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/test/UNIT/memory_utilities_unittest (2 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/test/UNIT/libcp2k_unittest (3 of 262) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/test/UNIT/grid_unittest (4 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-grid (5 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-corr_dipm (6 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-admm-gapw (7 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/UNIT/libcp2k_unittest (3 of 262) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/UNIT/grid_unittest grid_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-rs-dhft (8 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sos-mp2-lr (9 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-rpa-lr (10 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mp2-lr (11 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-xastdp (12 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gw2x (13 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-negf (14 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-negf-fft (15 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ri-rpa-axk (16 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ri-rpa-rse (17 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-hirshfeld (18 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-embed (19 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-pod (20 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615065 OK ( 1.67 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.46 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.52 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.35 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.35 sec) HeH-cdft-3.inp 1.197176182548 OK ( 0.42 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-hirshfeld (18 of 262) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-debug-1 (21 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143976 OK ( 5.61 sec) H2O-srLDAlrMP2.inp -14.953293495366088 OK ( 8.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-debug-2 (22 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753356 OK ( 11.65 sec) Cubic_RPA_RSE_H2.inp -1.174785704101149 OK ( 3.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ri-rpa-rse (17 of 262) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-debug-3 (23 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661950 OK ( 11.47 sec) H2O-sos-mp2-lr.inp -16.861066997408003 OK ( 9.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-cdft-diag (24 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 5.33 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 22.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-corr_dipm (6 of 262) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/xTB/regtest-1 (25 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254477434 OK ( 0.20 sec) simple_non-ortho_grid_validate.inp -18.04976254477435 OK ( 0.39 sec) simple_non-ortho_grid_ref.inp -18.04976254477432 OK ( 0.32 sec) simple_non-ortho_grid_dgemm.inp -18.05635361765990 OK ( 0.55 sec) simple_ortho_grid_auto.inp -21.04944231395060 OK ( 0.81 sec) simple_ortho_grid_validate.inp -21.04944231395059 OK ( 0.84 sec) simple_ortho_grid_ref.inp -21.04944231395060 OK ( 0.79 sec) simple_ortho_grid_dgemm.inp -21.04944231897074 OK ( 0.74 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472391000 OK ( 6.84 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857472591240 OK ( 8.76 sec) H2O-1_ortho_grid_auto.inp -17.17857476450144 OK ( 5.61 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476455105 OK ( 6.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-grid (5 of 262) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/xTB/regtest-2 (26 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265843 OK ( 7.27 sec) H2O-mp2-gpw-lr.inp -16.964068900721951 OK ( 5.01 sec) H2O-ri-mp2-lr.inp -16.861821881785978 OK ( 7.96 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033291 OK ( 17.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mp2-lr (11 of 262) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/xTB/regtest-3 (27 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958559901 OK ( 8.58 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018880 OK ( 5.58 sec) H2O-rpa-axk-lr.inp -16.840956522831654 OK ( 16.89 sec) H2O-rpa-cubic-lr.inp -16.867724875643642 OK ( 9.46 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482754120 OK ( 4.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-rpa-lr (10 of 262) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/xTB/regtest-4 (28 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-negf li_chain.inp - OK ( 53.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-negf (14 of 262) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/xTB/regtest-5 (29 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 62.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-negf-fft (15 of 262) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/xTB/regtest-debug (30 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405793819 OK ( 32.84 sec) RPA_AXK_H2O_svd.inp -17.230359322892348 OK ( 32.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ri-rpa-axk (16 of 262) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-almo-strong (31 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501134 OK ( 1.59 sec) H2O-32-xtb-ls-2.inp -46.150675466617471 OK ( 0.53 sec) H2O-32-xtb-ls-3.inp -92.315985244652225 OK ( 0.65 sec) H2O-32-xtb-ls-4.inp -92.315984055047508 OK ( 0.89 sec) H2O-32-xtb-ls-5.inp -92.315984900840121 OK ( 0.83 sec) H2O-32-xtb-ls-6.inp -92.315984055047508 OK ( 0.74 sec) H2O-32-xtb-ls-7.inp -92.315984880279288 OK ( 1.11 sec) H2O-32-xtb-ls-8.inp -92.315984903564328 OK ( 0.80 sec) H2O-xtb-tc2-1.inp -92.315984177510870 OK ( 0.82 sec) H2O-xtb-tc2-2.inp -92.315984177511254 OK ( 0.75 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.38 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.40 sec) h2o_vib.inp 1465.675518 OK ( 3.85 sec) tmol.inp -41.908538858132445 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/xTB/regtest-4 (28 of 262) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-5 (32 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.24 sec) h2o_rtp.inp -5.76549019124211 OK ( 7.31 sec) h2o_emd.inp -5.76683221354590 OK ( 3.40 sec) si8_wan.inp -14.36403406802527 OK ( 2.77 sec) si_kp.inp -14.75266668155264 OK ( 4.67 sec) tmol.inp -41.90853885813244 OK ( 0.91 sec) ch2o.inp -7.84456570305607 OK ( 0.23 sec) ch2o_print.inp -7.84456570305607 OK ( 0.30 sec) ch2o_cube.inp -7.84456570305607 OK ( 0.91 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.94 sec) ch2o_loc.inp -13.55045387785832 OK ( 1.21 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.89 sec) si_print.inp -14.75266668154369 OK ( 4.21 sec) si_band.inp -14.75266668154369 OK ( 3.34 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.38 sec) graphite-stm.inp -7.91352193418854 OK ( 3.84 sec) si_dos.inp -14.75266668154369 OK ( 3.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/xTB/regtest-3 (27 of 262) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Pimd/regtest-1 (33 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.90 sec) H2O-field-gopt-lsd.inp -5.76960970095175 OK ( 3.67 sec) H2O-field.inp - OK ( 7.54 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 1.00 sec) HF-field.inp -5.62817044142137 OK ( 1.85 sec) HF-field-gopt.inp -5.66007154666652 OK ( 0.99 sec) HF-field-debug.inp - OK ( 11.95 sec) HF-dfilter-debug.inp - OK ( 6.51 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 2.75 sec) HF-dfield.inp -5.66099020966660 OK ( 1.04 sec) HF-dfield-debug.inp - OK ( 6.75 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.20 sec) HF-loc-field-gopt.inp -5.66976248296792 OK ( 1.09 sec) HF-loc-field-debug.inp - OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/xTB/regtest-2 (26 of 262) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Pimd/regtest-2 (34 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102490 OK ( 0.96 sec) He2H-cdft-state-1a.inp 1.594524947124 OK ( 1.63 sec) He2H-cdft-state-1b.inp 0.515235783266 OK ( 3.44 sec) He2H-cdft-state-2a.inp 1.994632273718 OK ( 3.34 sec) He2H-cdft-state-2b.inp 1.852668458841 OK ( 1.74 sec) He2H-mixed-cdft-1.inp -6.84813719600555 OK ( 1.29 sec) He2H-mixed-cdft-2.inp -7.90368524097947 OK ( 1.39 sec) He2H-mixed-cdft-3.inp -5.78009324694994 OK ( 1.16 sec) He2H-mixed-cdft-4.inp -6.73674733946798 OK ( 5.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-5 (32 of 262) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mp2-grad (35 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 8.19 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 9.27 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 8.62 sec) O2-HF-uks.inp 524.866496 OK ( 4.05 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 31.59 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 4.28 sec) Ne-pbc-truncated.inp 919.922795 OK ( 5.32 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 10.16 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 13.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gw2x (13 of 262) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-kp-2 (36 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941182E+02 OK ( 43.10 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 43.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-debug-3 (23 of 262) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-pao-2 (37 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716981 OK ( 11.78 sec) bn.inp -50.599959228811933 OK ( 12.58 sec) BNH2-sheet.inp -13.641848377424125 OK ( 7.83 sec) FH-chain.strong.inp -98.638850796748173 OK ( 2.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-almo-strong (31 of 262) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-tddfpt-2 (38 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212969 OK ( 15.24 sec) helium-pbe-4A.inp -5.08059541271685 OK ( 16.28 sec) helium-pbe-5A.inp -5.08297666384315 OK ( 11.85 sec) ethylene-pbe-4A.inp -26.56120428945605 OK ( 18.65 sec) furane-pbe-4A.inp -80.83277823390648 OK ( 48.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-pod (20 of 262) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-tddfpt-3 (39 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.49 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.52 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.33 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 7.32 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.64 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.57 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 1.30 sec) ch3br_nonbond.inp -11.78062802267187 OK ( 0.26 sec) ch3br_atprop_nonbond.inp -11.78101985876919 OK ( 35.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/xTB/regtest-debug (30 of 262) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-p-efield (40 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846818 OK ( 2.08 sec) He2-cdft-diag-1.inp -4.526329437291809 OK ( 2.25 sec) He2-cdft-diag-2.inp -4.526329530761154 OK ( 2.46 sec) He2-mixed-cdft-diag-1.inp 444.493157682006 OK ( 1.14 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 1.27 sec) He2-mixed-cdft-diag-3.inp 444.493471275983 OK ( 0.95 sec) He2-mixed-cdft-diag-5.inp 444.493471275983 OK ( 0.94 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 1.24 sec) He2-mixed-cdft-diag-7.inp 535.869873289154 OK ( 1.17 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112941127 OK ( 2.36 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418075993 OK ( 1.96 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790051066 OK ( 1.23 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520701 OK ( 15.30 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492476 OK ( 13.13 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075422888 OK ( 16.75 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177960 OK ( 15.97 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401407 OK ( 7.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-diag (24 of 262) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mp2-stress (41 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 11.26 sec) h2o_polar.inp 0.164538039002E+02 OK ( 14.85 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 8.41 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 10.48 sec) h2o_gga.inp 0.163373158129E+02 OK ( 34.74 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 36.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-debug-1 (21 of 262) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ri-rpa (42 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.33 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.51 sec) ch2o_lsd.inp -7.19650182424154 OK ( 1.87 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.80 sec) tmol.inp -41.90853885813244 OK ( 0.87 sec) h2.inp -1.03458111733093 OK ( 0.54 sec) h2_kab.inp -0.99816595710837 OK ( 0.38 sec) h2o-md.inp -185.14802701162753 OK ( 15.85 sec) h2o_str.inp -5.76547341028039 OK ( 5.23 sec) h2o-atprop.inp -185.16704903779586 OK ( 17.97 sec) h2o-atprop0.inp -187.45499307089045 OK ( 2.54 sec) si_geo.inp -14.55678348978413 OK ( 3.30 sec) si_kp.inp -14.75431646565681 OK ( 38.41 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/xTB/regtest-1 (25 of 262) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-kg (43 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918447 OK ( 7.37 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918442 OK ( 8.38 sec) CH3-BP-CAUCHY.inp -7.34857884918446 OK ( 8.91 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959438 OK ( 5.93 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 14.07 sec) H2O-ADMMP-OPTX.inp -16.84585714177486 OK ( 3.37 sec) O2-triplet-ADMMS.inp -31.32005439254970 OK ( 28.62 sec) MD-1.inp -8.05212222523944 OK ( 20.90 sec) H2-geo-ALL.inp -1.15560300364475 OK ( 16.36 sec) MD-2-ALL.inp -8.05318571883494 OK ( 16.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-admm-gapw (7 of 262) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ec (44 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 1.22 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.44 sec) H2O-B3LYP-full.inp 519.822873 OK ( 8.96 sec) H2O-B3LYP-full-restart.inp - OK ( 1.40 sec) CO-PBE0.inp 519.471902 OK ( 6.98 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 15.17 sec) H2O-32-ot_solver.inp 500.422869 OK ( 22.03 sec) Ne-pbc-truncated.inp 890.773794 OK ( 4.59 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.40 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 4.08 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 4.79 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 4.81 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 22.92 sec) CH3-PBE-uks.inp 265.243341 OK ( 20.33 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 2.88 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 3.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-xastdp (12 of 262) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-4 (45 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 12.46 sec) ch2o_t2.inp 0.241502E+00 OK ( 17.52 sec) ch2o_t3.inp 0.182932E+00 OK ( 9.32 sec) ch2o_t4.inp 0.241502E+00 OK ( 6.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-tddfpt-3 (39 of 262) done in 50.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331313120E+02 OK ( 38.10 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 39.69 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 19.53 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 49.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-debug-2 (22 of 262) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-8 (46 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-2-3 (47 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.84964 OK ( 8.69 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21160 OK ( 7.63 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 10.93 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.23197 OK ( 6.51 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87160 OK ( 10.45 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86884 OK ( 9.52 sec) no_pbe_uks_d_tddfpt.inp 0.28494 OK ( 7.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-tddfpt-2 (38 of 262) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sccs-3 (48 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545767101E-01 OK ( 6.00 sec) H2O_stress_numdiag_mme.inp 7.69446732155E-02 OK ( 9.96 sec) H2_stress_num.inp -3.92969741608E+00 OK ( 18.00 sec) H2_stress_num_mme.inp -1.10026731727E+00 OK ( 11.37 sec) CH3_stress_an.inp 1.66383002554E+01 OK ( 15.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mp2-stress (41 of 262) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-5 (49 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048716 OK ( 13.24 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110424 OK ( 17.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sccs-3 (48 of 262) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hfx (50 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153523 OK ( 1.31 sec) H2_H2O_ec.inp -18.464108628179222 OK ( 3.15 sec) H2_H2O_ecprim.inp -18.407102543305768 OK ( 2.27 sec) 2H2O_ecmao.inp -34.083890171069186 OK ( 11.48 sec) 2H2O_ecmao2.inp -34.502439004125293 OK ( 35.07 sec) H2O_ec.inp -17.262953794247260 OK ( 1.92 sec) HF_ec_dipole.inp -24.891706036835384 OK ( 6.02 sec) HF_ec_field.inp -24.890870603139483 OK ( 5.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ec (44 of 262) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hfx-2 (51 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385551464 OK ( 13.89 sec) H2O_H2_pbe_mp2.inp -18.317851247004537 OK ( 20.41 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682815425 OK ( 8.36 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805933916 OK ( 59.64 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711921 OK ( 8.05 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558189 OK ( 8.19 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244875 OK ( 13.47 sec) H2O_H2_pbe_grid.inp -18.324624975505813 OK ( 13.97 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387297 OK ( 6.83 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378218 OK ( 6.46 sec) H_H_given_embed.inp -0.490806789474798 OK ( 2.60 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765881 OK ( 21.61 sec) H2O_H2_pbe_FAB.inp -18.382658543410713 OK ( 19.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-embed (19 of 262) done in 214.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-7-1 (52 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159455315 OK ( 14.57 sec) H2O_grad_gpw.inp -16.990049557423198 OK ( 15.62 sec) H2_H2_no_freeHFX.inp -2.307711033963857 OK ( 8.13 sec) O2_dyn.inp -31.519148246527106 OK ( 8.75 sec) O2_dyn_mme.inp 0.50585576 OK ( 14.24 sec) CH_dyn_screen.inp -5.700371305138205 OK ( 12.45 sec) MOM_MP2_geoopt.inp -13.969021646691536 OK ( 12.76 sec) H2O_MD_mme.inp -17.056807611794611 OK ( 19.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mp2-grad (35 of 262) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mom-2 (53 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376190 OK ( 8.13 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244151 OK ( 7.11 sec) RI_RPA_CH3.inp -7.415612316029166 OK ( 10.36 sec) RI_RPA_H2O_SYRK.inp -17.145691221376183 OK ( 7.36 sec) RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 3.24 sec) RI_RPA_H2O_minimax.inp -17.145691263471374 OK ( 7.73 sec) RI_RPA_H2O_PBE0.inp -17.122863632433699 OK ( 8.80 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055643 OK ( 11.57 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745337 OK ( 4.10 sec) RI_RPA_H2O_svd.inp -17.145632690184982 OK ( 7.68 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845856 OK ( 6.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ri-rpa (42 of 262) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gw (54 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-kg H2_MD.inp -3.154884786765233 OK ( 12.15 sec) H2_MD-2.inp -3.154887184077444 OK ( 9.82 sec) H2_MD-3.inp -2.128219668105999 OK ( 7.08 sec) H2-libxc.inp -3.045353063882905 OK ( 0.62 sec) H2-libxc-ot.inp -3.045353063674069 OK ( 2.50 sec) H2-libxc-diag.inp -3.045353063886811 OK ( 1.29 sec) geo-phase-1.inp -2.229629660563832 OK ( 14.17 sec) geo-phase-2.inp - OK ( 0.14 sec) H2_KG-1.inp -3.085715087444294 OK ( 0.89 sec) H2_KG-2.inp -3.226998201026078 OK ( 3.04 sec) H2_H2O-xcLC.inp -18.143825548681001 OK ( 1.25 sec) H2_H2O-xcLLP.inp -18.143534965542081 OK ( 1.18 sec) H2_H2O-xcPW86.inp -18.143043341041842 OK ( 1.03 sec) H2_H2O-xcPW91.inp -18.142668217740216 OK ( 1.25 sec) H2_H2O-xcT92.inp -18.143724635395106 OK ( 1.01 sec) H2_H2O_ks.inp -18.130229623675390 OK ( 2.43 sec) H2_H2O_lsks.inp -18.130225855669185 OK ( 1.97 sec) H2-none.inp -3.359680167906664 OK ( 1.59 sec) H2_H2O-vdW.inp -18.149003391709385 OK ( 1.28 sec) H2_H2O-lri.inp 0.00011458 OK ( 5.55 sec) H2_H2O-kglri.inp -18.315742983188734 OK ( 6.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-kg (43 of 262) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-rel (55 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379993 OK ( 1.16 sec) H2O-sl.inp -16.68704759379987 OK ( 2.10 sec) H2O-lsd-c.inp -16.68704759379993 OK ( 1.44 sec) H2O-lsd-sl.inp -16.68704759379986 OK ( 2.00 sec) H2O-lsd-c_ic.inp -16.68704759379992 OK ( 1.43 sec) H2O-lsd-sl_ic.inp -16.68704759379986 OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-admm-qps (56 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861165 OK ( 2.73 sec) H2O-field-gopt-lsd.inp -16.84348812829892 OK ( 4.45 sec) H2O-field.inp -15.90320150373301 OK ( 0.64 sec) H2O-field-lsd.inp -15.92914916395200 OK ( 1.11 sec) HF-field.inp -24.70767796237116 OK ( 4.60 sec) HF-field-gopt.inp -24.70292863028893 OK ( 12.65 sec) HF-field-debug.inp - OK ( 23.00 sec) HF-dfilter-debug.inp - OK ( 13.82 sec) HF-dfield-gopt.inp -24.70417205608731 OK ( 9.26 sec) HF-dfield.inp -24.70404339826408 OK ( 4.75 sec) HF-dfield-debug.inp - OK ( 21.70 sec) HF-loc-field.inp -24.70412191165741 OK ( 5.22 sec) HF-loc-field-gopt.inp -24.72100063320894 OK ( 14.33 sec) HF-loc-field-debug.inp - OK ( 11.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-p-efield (40 of 262) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sccs-1 (57 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568154569 OK ( 8.71 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939353581143 OK ( 7.62 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211842868138 OK ( 11.11 sec) h2o_pbe0_admm-none_t1.inp -16.96838171290685 OK ( 7.43 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134031959952 OK ( 9.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mom-2 (53 of 262) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-kp-1 (58 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 38.21 sec) ice.inp -46.31849039724643 OK ( 14.03 sec) ice2.inp -46.30633640910418 OK ( 35.37 sec) Ru_geo.inp -7.01246011343780 OK ( 21.23 sec) ef_stress1.inp - OK ( 26.66 sec) ef_stress2.inp - OK ( 3.39 sec) ef_stress3.inp - OK ( 69.36 sec) ef_stress4.inp - OK ( 4.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/xTB/regtest-5 (29 of 262) done in 219.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-kp-3 (59 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812329219 OK ( 1.60 sec) H2O_pao_exp.inp -17.202700832968375 OK ( 8.68 sec) H2O_pao_fock.inp -17.202700809208729 OK ( 19.26 sec) H2O_pao_rotinv.inp -17.202692125237704 OK ( 45.52 sec) H2O_pao_eq_prim.inp -17.202700829854844 OK ( 0.86 sec) H2O_pao_gth.inp -17.202684748187657 OK ( 20.12 sec) H2O_pao_exp_cluster.inp -17.202700830167228 OK ( 0.81 sec) H2O_pao_exp_cluster_sp.inp -17.202701937214165 OK ( 0.77 sec) H2O_pao_exp_sp.inp -17.202700041866535 OK ( 0.71 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 17.15 sec) H2O_pao_exp_hybrid.inp -17.202700830087188 OK ( 3.84 sec) H2O_pao_fock_hybrid.inp -17.202700806801545 OK ( 6.13 sec) H2O_pao_rotinv_hybrid.inp -17.202694064162031 OK ( 14.57 sec) H2O_pao_gth_hybrid.inp -17.202681595947624 OK ( 2.20 sec) H2O_ref2.inp -17.202822380856794 OK ( 1.47 sec) H2O_pao_rotinv_restart.inp -17.202811345531771 OK ( 1.54 sec) H2O_pao_check_grad.inp - OK ( 9.44 sec) H2O_pao_mixing.inp -17.204697953018258 OK ( 11.68 sec) H2O_pao_minimal.inp -17.140031230471731 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-pao-2 (37 of 262) done in 183.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-slab (60 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 3.97 sec) hcn_ts_r.inp 0.0841824034 OK ( 4.39 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.47 sec) hcn_ts_fix_e.inp -0.0641024051 OK ( 8.02 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.09 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 7.86 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 8.16 sec) hcn_md.inp -16.50121471895420 OK ( 5.38 sec) hcn_meta_coord.inp -16.65113632013803 OK ( 5.25 sec) hcn_meta_chaincoord.inp -16.64019903493693 OK ( 5.84 sec) hcn_meta_chaincoord_kind.inp -16.64019903493689 OK ( 5.59 sec) H2O_meta_pop.inp -17.15519746078349 OK ( 5.25 sec) H2O_meta_langevin.inp -17.16840561476631 OK ( 7.56 sec) Au13ico_mtd.inp -433.32355790140798 OK ( 14.79 sec) Au12_rmsd_AB_mtd.inp -397.79481882170217 OK ( 10.33 sec) Au12_rmsd_A_mtd.inp -397.77606915973479 OK ( 9.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-2-3 (47 of 262) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/ATOM/regtest-pseudo (61 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408233 OK ( 14.28 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606652 OK ( 15.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sccs-1 (57 of 262) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/DFTB/regtest-scc (62 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564399 OK ( 4.44 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855599 OK ( 5.53 sec) evGW_H2O_PBE.inp -17.052437673824574 OK ( 7.06 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859585110 OK ( 7.91 sec) evGW_OH_PBE.inp -16.414920515692401 OK ( 10.69 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185087557 OK ( 5.41 sec) G0W0_H2O_PBE_periodic.inp -17.144843116433798 OK ( 9.97 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 2.21 sec) evGW_OH_PBE_svd.inp -16.452864482307948 OK ( 8.71 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671045167 OK ( 4.31 sec) scGW0_H2O_PBE.inp -17.118441200805623 OK ( 4.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gw (54 of 262) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/DFTB/regtest-scc-2 (63 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650717 OK ( 3.88 sec) si8_kerker.inp -31.15224294859117 OK ( 3.68 sec) si8_pulay.inp -31.16058546019700 OK ( 3.63 sec) si8_broy.inp -31.14863007620939 OK ( 3.92 sec) si8_pulay_md.inp -31.16148751713637 OK ( 14.36 sec) si8_pulay_skip.inp -31.16145405092689 OK ( 6.91 sec) si8_pulay_reduce.inp -31.16058546019695 OK ( 4.18 sec) si8_pulay_restore.inp -31.16058546019669 OK ( 3.71 sec) si8_pulay_inverse.inp -31.16058546019680 OK ( 3.62 sec) si8_pulay_inv_dbcsr.inp -31.16058546019498 OK ( 3.82 sec) si8_pulay_off.inp -33.01431207827999 OK ( 3.97 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986723 OK ( 3.69 sec) si8_pulay_mocubes.inp -31.16058546019681 OK ( 3.57 sec) si7c_kerker_test4.inp -32.89092890929150 OK ( 4.36 sec) si7c_kerker_test4_nopmix.inp -32.96309487122839 OK ( 4.54 sec) si7c_pulay_gapw.inp -32.83710556026521 OK ( 5.66 sec) si7c_broy_gapw.inp -32.76991775845811 OK ( 6.18 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208426 OK ( 7.25 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739011 OK ( 1.50 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873966 OK ( 7.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-5 (49 of 262) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/DFTB/regtest-debug (64 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-kp-3 cc1.inp -45.38964266770500 OK ( 30.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-kp-3 (59 of 262) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-3 (65 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.19 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.22 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.41 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-ot (66 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-rel h2o-1.inp -75.93975427735421 OK ( 5.19 sec) h2o-2.inp -75.93978939363585 OK ( 5.28 sec) h2o-3.inp -75.94409355474090 OK ( 17.55 sec) h2o-4.inp -75.95928403991319 OK ( 18.83 sec) h2o-5.inp -75.51398967129454 OK ( 17.09 sec) Hg_rel.inp -19596.66535605022364 OK ( 21.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-rel (55 of 262) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-1 (67 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 0.57 sec) si8_broy_stm.inp -30.92831595126404 OK ( 3.46 sec) si8_broy_wc.inp 1902.3462161921 OK ( 3.03 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 3.58 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 3.04 sec) si8_broy_dav_t300.inp -30.97124289408954 OK ( 4.12 sec) si8_broy_dav_t300_r.inp -31.06536104797038 OK ( 6.02 sec) si8_broy_dav_t5000_r.inp -31.15851464170206 OK ( 3.67 sec) si8_broy_dav_t300_lsd.inp -30.97300207097196 OK ( 7.43 sec) si8_broy_std_md.inp -31.06548770703502 OK ( 9.33 sec) si8_broy_dav_md.inp -31.07283550686695 OK ( 8.98 sec) si8_broy_davsparse_md.inp -31.06607603274064 OK ( 9.06 sec) si8_broy_ch.inp -30.95911274385513 OK ( 6.96 sec) mao_1.inp -34.30168601758557 OK ( 11.74 sec) mao_2.inp -34.30168601758555 OK ( 11.21 sec) mao_3.inp -34.30168601758579 OK ( 11.52 sec) mao_4.inp -16.76483187199742 OK ( 11.78 sec) mao_5.inp -17.15424637321066 OK ( 3.14 sec) local_energy.inp -34.30165995965520 OK ( 3.70 sec) local_stress.inp -31.06560242697208 OK ( 12.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-8 (46 of 262) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ps-implicit-2-1 (68 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886800 OK ( 0.87 sec) H2O-6.inp -17.14603641519601 OK ( 0.39 sec) H2-geo-1.inp -0.58531808516536 OK ( 0.68 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.24 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.03 sec) H2-geo-4.inp -1.09108573600832 OK ( 4.88 sec) H2-geo-5.inp -1.15154865139811 OK ( 14.19 sec) Cu.inp -64.51883502594850 OK ( 1.07 sec) H2O-debug-1.inp -8.12084591824420 OK ( 2.35 sec) H2O-debug-2.inp -16.00183627257293 OK ( 1.00 sec) H2O-debug-3.inp -15.74262975093194 OK ( 0.97 sec) H2O-debug-4.inp -15.74262975093195 OK ( 0.93 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 5.67 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 12.63 sec) H2O-debug-7.inp -34.01122049555038 OK ( 10.38 sec) C2H4-meta.inp -14.34735860769572 OK ( 0.98 sec) test-pdb.inp -115.77996962516339 OK ( 2.79 sec) H2O+SC.inp - OK ( 1.62 sec) spin_restraint.inp -4.63868802467631 OK ( 2.36 sec) H2O-meta_g.inp -17.16168353866057 OK ( 3.79 sec) H2O-meta_hydro.inp -77.65379785769169 OK ( 3.92 sec) H2O-7.inp -17.14737299451045 OK ( 1.60 sec) H2O_wavelet_free.inp -16.59417144640717 OK ( 1.51 sec) H2O_wavelet_free2.inp -16.58217277110944 OK ( 1.35 sec) H2O_wavelet_XZ.inp -16.58705134722981 OK ( 1.14 sec) NO2-EFG-1.inp 0.2895206349782189E+00 OK ( 0.93 sec) H2O-8.inp -16.99998002342145 OK ( 1.26 sec) H2O-9.inp -17.16151288984377 OK ( 6.50 sec) H.inp -0.40345508311902 OK ( 0.70 sec) basis_none_1.inp -17.10569678759898 OK ( 13.30 sec) basis_none_2.inp -17.11076726695881 OK ( 10.72 sec) cell-1.inp -21.0495583581 OK ( 0.84 sec) cell-2.inp -21.0496558677 OK ( 0.80 sec) He3_multi_ddapc.inp -7.33496693555320 OK ( 1.31 sec) N.inp -9.66927782045849 OK ( 0.59 sec) N_notfixedMM.inp -9.66080047890001 OK ( 0.62 sec) h2o-otdiag.inp -17.09951347030534 OK ( 2.24 sec) h2o-diag.inp -16.10105776251689 OK ( 0.33 sec) h2o-diag-sub.inp -17.10796281427773 OK ( 0.74 sec) h2o-otdiag-lsd.inp -12.43939517338342 OK ( 2.26 sec) H2O-extpot.inp -17.140002715569011 OK ( 5.19 sec) H-extpot.inp 0.367583149161543 OK ( 2.38 sec) H2O-analytic_vee.inp -17.165089831918657 OK ( 7.95 sec) H2O-read_cube.inp -17.165069594404667 OK ( 2.65 sec) 2H2O_meta_welltemp.inp -34.16302155139745 OK ( 2.72 sec) ND3_meta_welltemp.inp -11.80921591725153 OK ( 1.59 sec) H2O-gapw.inp -17.13880431623733 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-4 (45 of 262) done in 180.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-rtp-3 (69 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 32.71 sec) Ar_2.inp -1055.79170847232990 OK ( 2.69 sec) Ar_3.inp -1055.30526447111038 OK ( 3.08 sec) Al_1_4.inp -8.27931596571893 OK ( 23.07 sec) H_sym.inp - OK ( 1.12 sec) cc1.inp -45.64761389790404 OK ( 30.61 sec) cc2.inp -46.03625569798454 OK ( 30.20 sec) C_bs.inp -11.26359819446578 OK ( 2.39 sec) C_band1.inp -45.08915810850809 OK ( 11.05 sec) C_band2.inp -45.08915810850807 OK ( 10.95 sec) C_band3.inp -45.08903830921234 OK ( 14.06 sec) ccn1.inp 12.8455 OK ( 8.81 sec) ccn2.inp 12.8456 OK ( 14.50 sec) ccn3.inp 3.7586 OK ( 4.62 sec) ccn4.inp 3.7586 OK ( 7.03 sec) cc2_lri.inp -55.63725190500514 OK ( 21.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-kp-2 (36 of 262) done in 229.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dft-vdw-corr-3 (70 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083556411 OK ( 9.59 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083162786 OK ( 28.02 sec) H2O-ADMMP-OPTX.inp -16.85527517093381 OK ( 2.84 sec) H2O-ADMMS.inp -16.85334183947309 OK ( 3.69 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905323 OK ( 27.14 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257225 OK ( 36.06 sec) O2-triplett-ADMMS.inp -31.21968910709930 OK ( 6.76 sec) H2O-ADMMS-OPTX.inp -16.85655784132827 OK ( 2.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-admm-qps (56 of 262) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-opt (71 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089180 OK ( 1.75 sec) H2O-hfx-2.inp -75.88215405089183 OK ( 2.01 sec) H2O-hfx-3.inp -75.90339016479552 OK ( 1.96 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.98 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 5.92 sec) H2O_pw.inp -3.7204188635 OK ( 4.46 sec) H2O_pw_a.inp -3.7270114713 OK ( 4.06 sec) H2O_pw_b.inp -1.9046706475 OK ( 3.30 sec) 4H2O-disk.inp -301.75610704462940 OK ( 6.82 sec) 4H2O-mix-disk-ram.inp -301.75610704463026 OK ( 7.47 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462986 OK ( 16.18 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 16.15 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 9.43 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 10.11 sec) H2O-hfx-atprop.inp -16.95511512921416 OK ( 2.15 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 11.25 sec) H2O-hfx-ls-rtp.inp -16.83980778496807 OK ( 5.36 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496807 OK ( 5.24 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 10.20 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 13.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hfx (50 of 262) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hfx-block (72 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 15.78 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 15.10 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 15.05 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 16.50 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 14.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-slab (60 of 262) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ls-rtp (73 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.10 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.18 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.27 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.21 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.39 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.21 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.29 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.48 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.13 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.33 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.37 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.98 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.17 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.05 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.95 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.18 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.18 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.30 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.56 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.24 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.40 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.30 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.40 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.35 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.35 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.09 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.27 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.92 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.07 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.49 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.25 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.26 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.16 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.31 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.14 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.56 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 5.19 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.68 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.77 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.27 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 9.84 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.53 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.98 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.13 sec) UO2-4x4x4-core-shell-debug.inp 0.000013535023 OK ( 2.10 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.29 sec) UO2-4x4x4-autofit.inp -948.240950200380212 OK ( 1.45 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.18 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.37 sec) UO2-2x2x2-coord-0.inp -77.461096471996427 OK ( 0.20 sec) UO2-2x2x2-coord-1.inp -77.461096471996385 OK ( 0.17 sec) UO2-2x2x2-coord-2.inp -77.461096471996399 OK ( 0.19 sec) UO2-2x2x2-coord-3.inp -77.461096471996456 OK ( 0.20 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420388 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-7-1 (52 of 262) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/SE/regtest-force-mixing (74 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672850 OK ( 36.02 sec) H2plus2_implicit_md.inp -0.480570779548885 OK ( 23.86 sec) Hplus_dbl_cstr_md.inp -0.240556884153806 OK ( 12.20 sec) H2O_dbl_cstr_otcg.inp -17.21985837788629 OK ( 13.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ps-implicit-2-1 (68 of 262) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-xc (75 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.36 sec) C2H4.inp -13.40449179131761 OK ( 1.82 sec) He2_ddapc_constraint.inp -5.12409717641056 OK ( 2.04 sec) He2_ddapc_constraint-2.inp -45.93927818970666 OK ( 2.21 sec) He2_ddapc_constraint-3.inp -6.83736408098428 OK ( 3.15 sec) He2_none.inp -5.14307655580283 OK ( 1.14 sec) He2_none_full_all.inp -5.14633419449015 OK ( 2.44 sec) He2_none_full_single.inp -5.14635296460524 OK ( 2.47 sec) He2_none_full_inverse.inp -5.14635321493599 OK ( 2.42 sec) He2_lumos.inp - OK ( 6.05 sec) H2O-geo-ot-evals.inp -16.79779859561351 OK ( 0.91 sec) H2O-geo-ot-mols.inp -33.56384349082021 OK ( 2.14 sec) H2O-geo-ot-pdos.inp -17.11010057083334 OK ( 3.65 sec) H2O-geo-pdos.inp -17.11090886162134 OK ( 3.09 sec) H2O-geo-pdos_comp.inp -17.11090886166299 OK ( 4.88 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083332 OK ( 5.90 sec) H2O-geo-pdos_comp_list.inp -17.11090886166298 OK ( 4.88 sec) H2O-geo-ot-lumo-all.inp -17.08951226957501 OK ( 3.40 sec) sic_ddapc_rt.inp -13.49756236389799 OK ( 1.28 sec) He2_ddapc_constraint-4.inp -5.11306984458330 OK ( 2.16 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 8.93 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 5.60 sec) sic_energy.inp -16.68885651353143 OK ( 0.50 sec) C2H4-elf.inp -13.40989428421622 OK ( 1.38 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.22 sec) He_a_xz.inp -2.79892418663782 OK ( 0.21 sec) He_a_yz.inp -2.79892418663782 OK ( 0.18 sec) He_a_xy.inp -2.79892418663783 OK ( 0.17 sec) He_a_x.inp -2.79892988624904 OK ( 0.24 sec) He_a_y.inp -2.79892988624904 OK ( 0.24 sec) He_a_z.inp -2.79892988624904 OK ( 0.23 sec) H2O-geo-dos-1.inp -17.11090886164504 OK ( 3.05 sec) H2O-geo-dos-2.inp -17.11090886164503 OK ( 2.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ot (66 of 262) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hfx-wfn-fitting (76 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718459 OK ( 4.15 sec) wfn_mix_1.inp -16.04727317022044 OK ( 2.02 sec) wfn_mix_2.inp -17.19408422718460 OK ( 7.99 sec) wfn_mix_loc-0.inp -17.18852591875705 OK ( 5.92 sec) wfn_mix_loc-1.inp -16.86459883778919 OK ( 2.87 sec) wfn_mix_loc_mark-0.inp -17.18852591875705 OK ( 5.74 sec) wfn_mix_loc_mark-1.inp -16.75084004876566 OK ( 2.20 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.01 sec) H2O-delta-01.inp -16.81088193411485 OK ( 10.01 sec) H2O-delta-02.inp -17.17819891050900 OK ( 5.12 sec) H2O-delta-03.inp -16.81088185881687 OK ( 10.18 sec) H2O-delta-04.inp -17.17819854564585 OK ( 4.83 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 5.47 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 3.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-rtp-3 (69 of 262) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-tddfpt (77 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227250 OK ( 11.88 sec) C-HF-q4-semi.inp 7.4532330577 OK ( 9.28 sec) C-rsPBE-q4-semi.inp 7.3738760145 OK ( 9.55 sec) C-rsPBE-q4-num.inp 7.3738759746 OK ( 3.92 sec) C-rsPBE-q4-num-herm.inp 7.3738760436 OK ( 2.92 sec) H-B3LYP-q1.inp 2.5428631568 OK ( 13.27 sec) O-B97-q6.inp 30.4819188066 OK ( 12.45 sec) O-PBE0-q6.inp 2038.8604532847 OK ( 7.17 sec) O_KG.inp 0.9385716536E-01 OK ( 0.08 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.07 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.41 sec) C_nlcc_3.inp 21.5224679748 OK ( 6.70 sec) C_nlcc_4.inp 1463.2593475413 OK ( 21.42 sec) upf1.inp -5.352864657647 OK ( 0.53 sec) upf2.inp -5.363886120382 OK ( 0.69 sec) ecp1.inp -5.362932801635 OK ( 0.09 sec) ecp2.inp -5.362932801635 OK ( 0.10 sec) ecp3.inp -14.882766372377 OK ( 0.10 sec) C_basis1.inp -37.747721651890 OK ( 0.28 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.29 sec) C_grb.inp -5.360945665362 OK ( 0.53 sec) C_grb2.inp -5.360945665362 OK ( 0.51 sec) Li_NLCC.inp 0.5527955347 OK ( 1.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/ATOM/regtest-pseudo (61 of 262) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-tddfpt-stda (78 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 50.72 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 51.01 sec) w512_pint_nose.inp 9.5780711530210763 OK ( 2.75 sec) w512_pint_gle.inp -3.5646497002022586 OK ( 3.39 sec) w512_pint_pile.inp 3.1079980573534929 OK ( 5.49 sec) w512_pint_piglet.inp 218.99114652708747 OK ( 39.84 sec) w512_pint_qtb_fp0.inp 3.1097152626527347 OK ( 6.18 sec) w512_pint_qtb_fp1.inp 3.1102704018039828 OK ( 6.81 sec) w512_pint_qtb_fp1-1.restart 3.1548759203859049 OK ( 7.00 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.61 sec) he32_density.inp -2.1415575929544192E-005 OK ( 5.75 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 30.82 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 12.33 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 31.25 sec) water-in-helium-striding.inp 9.2149634888322965E-002 OK ( 29.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Pimd/regtest-2 (34 of 262) done in 313.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.65 sec) H+.TI.inp 0.01842623370778 OK ( 0.77 sec) He2H-.inp -0.64219584509881 OK ( 0.50 sec) H+-bloechl.inp 0.01842328533385 OK ( 0.36 sec) He2H-bloechl-md.inp -0.53855807719564 OK ( 0.79 sec) He2H-bloechl.inp -0.33998448719888 OK ( 0.47 sec) H2O-bloechl.inp -17.15579833528771 OK ( 2.56 sec) H2O-bloechl-Spl.inp -17.15578542650511 OK ( 3.01 sec) H2O-bloechl-restraint.inp -17.14839328266439 OK ( 3.36 sec) CN.inp 0.751382 OK ( 0.48 sec) rsgrid-dist-1.inp -1.71460241033636 OK ( 2.43 sec) 2H2O_bsse.inp -0.000221 OK ( 1.36 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.25 sec) 3H2O_bsse.inp -1.271011 OK ( 2.76 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 3.26 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.80 sec) H2O-langevin-1.inp -17.14549194468290 OK ( 0.93 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 0.68 sec) H2O-ref-1.inp -17.14023455320298 OK ( 1.25 sec) H2O-ref-2.inp -17.14023455845740 OK ( 0.66 sec) H2O-ata.inp -17.14619644944913 OK ( 0.87 sec) CN-lowdin.inp 1.000000 OK ( 0.45 sec) H-ROKS.inp -0.47437344093798 OK ( 0.76 sec) N-ROKS.inp -9.72861898224371 OK ( 0.86 sec) O2-ROKS.inp -31.86289250218325 OK ( 3.05 sec) H+solv1.inp -0.10460403923650 OK ( 2.03 sec) H2O-solv.inp -14.76967241543251 OK ( 2.33 sec) H2O-solv2.inp -14.76967241543251 OK ( 2.20 sec) H2O-xc_none.inp -13.34544293762803 OK ( 1.48 sec) dynamics.inp -15.53408184307844 OK ( 0.37 sec) CH3OH.inp - OK ( 0.56 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 1.56 sec) rsgrid-dist-3.inp -16.47649111001143 OK ( 1.77 sec) dynamics-2.inp -17.19699427513621 OK ( 1.89 sec) ghost_overlap.inp -17.10554013359497 OK ( 1.57 sec) ghost_overlap_vdw.inp -17.10561530430219 OK ( 1.67 sec) NO2-mulliken.inp 1.000000 OK ( 2.00 sec) NO2-lowdin.inp 1.000000 OK ( 2.12 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053505 OK ( 0.68 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 5.93 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577857 OK ( 13.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-3 (65 of 262) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-libxc (79 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ps-implicit-2-2 (80 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395059 OK ( 0.73 sec) NO2_lsd.inp -41.80953286582598 OK ( 2.08 sec) Ar-2.inp -21.04944231395059 OK ( 0.77 sec) Ar-3.inp -21.04610871679242 OK ( 0.62 sec) H2O_tddfpt.inp - OK ( 3.05 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 7.32 sec) Ar-4.inp -21.02354170107191 OK ( 1.29 sec) Ar-5.inp -20.99356122928005 OK ( 0.60 sec) pyridine.inp -57.88808976772813 OK ( 1.70 sec) Ar-12.inp -20.98454527375587 OK ( 0.16 sec) Ar-6.inp -63.10192148105192 OK ( 0.43 sec) Ar-7.inp -63.10192148105188 OK ( 0.51 sec) Ar-8.inp -63.10192148105190 OK ( 0.45 sec) Ar-9.inp -63.29915444324033 OK ( 0.72 sec) Ar-10.inp -63.29916456439326 OK ( 0.71 sec) Ar-11.inp -63.29916456439327 OK ( 0.62 sec) Ar-13.inp -21.19887770475347 OK ( 1.67 sec) K2.inp -0.37652979317666 OK ( 1.12 sec) H2.inp -1.06345574964568 OK ( 0.31 sec) H2O-geoopt.inp -17.15265559026891 OK ( 1.54 sec) H2O-fixed.inp -17.15247383327702 OK ( 1.40 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.61 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.65 sec) H2-inpp.inp - OK ( 0.38 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.38 sec) core_pp_1.inp -17.06757316686475 OK ( 0.29 sec) core_pp_2.inp -16.52445511182576 OK ( 0.48 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.09 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.52 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.31 sec) H2O-none.inp -17.64549062000260 OK ( 0.25 sec) H2O-noheader.inp -17.64549062000259 OK ( 0.25 sec) h4.t1.inp -2.09271001057907 OK ( 0.38 sec) h4.t2.inp -1.16908577343929 OK ( 0.53 sec) h4.t3.inp -2.02728809228922 OK ( 0.49 sec) h4.t4.inp 2.20545334174384 OK ( 0.45 sec) h4.t5.inp -2.09271001057907 OK ( 0.37 sec) h2.t1.inp -1.13667556232085 OK ( 3.83 sec) h2.t2.inp -1.13667556232085 OK ( 4.07 sec) Li2-0-SCF-PBE.inp -3.49794779473646 OK ( 17.53 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.79 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.79 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.68 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.61 sec) Ne_debug.inp -34.33457110264324 OK ( 2.63 sec) ghost_md.inp 0.00000000000000 OK ( 2.33 sec) hf.inp -19.51410572440628 OK ( 0.26 sec) He_PBE.inp -1.14398524502663 OK ( 0.88 sec) h2q.inp -0.76162210587785 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-1 (67 of 262) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-1 (81 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.71 sec) base2.inp -4.08611630192435 OK ( 3.09 sec) base3.inp -4.08519715577319 OK ( 7.02 sec) str1.inp -4.08612900850098 OK ( 8.85 sec) str2.inp -32.67544573650541 OK ( 48.79 sec) str3.inp -4.08521550626912 OK ( 43.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/DFTB/regtest-scc-2 (63 of 262) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-6-2 (82 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903291 OK ( 5.91 sec) argon06.inp -85.18920856558481 OK ( 3.10 sec) argon07.inp -85.02497817793923 OK ( 7.59 sec) argon08.inp -85.02306261372540 OK ( 6.94 sec) argon09.inp -85.02787775598857 OK ( 4.49 sec) argon10.inp -85.02786470427101 OK ( 4.42 sec) argon11.inp -84.67837136855219 OK ( 7.11 sec) argon12.inp -84.67843111945312 OK ( 9.01 sec) argon13.inp -84.81673425601846 OK ( 5.21 sec) argon14.inp -84.69943317947239 OK ( 2.85 sec) argon-beef.inp -42.46387625350553 OK ( 10.36 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.34 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.89 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.51 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dft-vdw-corr-3 (70 of 262) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-12 (83 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-kp-1 c_1.inp -45.10384660417731 OK ( 9.54 sec) c_2.inp -45.68042106170542 OK ( 18.29 sec) c_3.inp -45.66762356227689 OK ( 11.27 sec) c_4.inp -45.66762356227687 OK ( 12.10 sec) c_5.inp -46.02680478900022 OK ( 7.09 sec) c_6.inp -45.65758013574266 OK ( 6.92 sec) c_gapw.inp -302.06260708591520 OK ( 14.88 sec) c_gapwxc.inp -45.66746891470718 OK ( 14.67 sec) cn_1.inp -49.27303752714524 OK ( 16.39 sec) c_dos.inp -45.65699752126648 OK ( 42.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-kp-1 (58 of 262) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-lvlshift (84 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.91 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.88 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 4.32 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 4.30 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.03 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.16 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 4.62 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.96 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.05 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 2.77 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 4.98 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 2.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-tddfpt (77 of 262) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-plus_u (85 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.21 sec) ch2o-2.inp -5.75087368892707 OK ( 0.10 sec) ch2o-3.inp -5.75463060809440 OK ( 0.32 sec) H+.inp 0.23499952945092 OK ( 0.68 sec) ch2o-4.inp -5.75087369849485 OK ( 0.33 sec) ch2o-5.inp -5.75463063389098 OK ( 1.08 sec) ch2o.inp -5.75087391751537 OK ( 0.10 sec) ch2o-r.inp -5.75087391754637 OK ( 0.09 sec) ch2o-p.inp -5.75087391754636 OK ( 0.15 sec) co.inp -5.04980895105760 OK ( 0.08 sec) h2o-1.inp -130.55701160134771 OK ( 3.04 sec) h2o-2.inp -130.54671457542983 OK ( 2.49 sec) h2o-3.inp -130.53135445145836 OK ( 3.02 sec) h2o-4.inp -130.55701202522681 OK ( 3.62 sec) h2o.inp -130.41378131485675 OK ( 1.95 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 1.97 sec) ch2o-ot1.inp -5.75817760657273 OK ( 0.19 sec) ch2o-ot2.inp -5.60300975790433 OK ( 0.21 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.17 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.17 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.13 sec) h2o-5.inp -130.55701160134771 OK ( 3.82 sec) test-lsd.inp -5.75878702495207 OK ( 0.72 sec) fa_atprop.inp -5.75463073188988 OK ( 0.29 sec) fa2_atprop.inp -5.75087391754636 OK ( 0.10 sec) h2o_atprop.inp -130.55609411129308 OK ( 10.49 sec) h2o_md.inp -130.43511524968491 OK ( 6.93 sec) h2o_emd.inp -4.06522754234820 OK ( 2.55 sec) h2o_rtp.inp -4.06552855730936 OK ( 0.88 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.60 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 1.74 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.87 sec) h2o_disp1.inp -130.41378131485675 OK ( 1.68 sec) h2o_disp2.inp -130.75835613183949 OK ( 2.02 sec) h2o_disp3.inp -130.76542984866680 OK ( 7.98 sec) h2o-6.inp -131.25337252595807 OK ( 7.36 sec) h2o-7.inp -131.26536755467671 OK ( 8.97 sec) h2o-atprop1.inp -130.77763634728410 OK ( 10.79 sec) h2o-atprop2.inp -131.68099550861820 OK ( 12.13 sec) h2o-atprop3.inp -131.33465894123009 OK ( 7.83 sec) c_kp1.inp -13.76936383448729 OK ( 7.87 sec) c_kp2.inp -13.76786043591555 OK ( 7.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/DFTB/regtest-scc (62 of 262) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ps-implicit-1-3 (86 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.19 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.32 sec) h2o_pint_qs_nve.inp -17.137404051037048 OK ( 9.91 sec) h2o_pint_qs_nose.inp -17.129537082566618 OK ( 9.58 sec) h2o_pint_qs_nose_restart.inp -17.129536882619863 OK ( 10.26 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.17 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.25 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.18 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.22 sec) he32_only.inp -2.1415575929544192E-005 OK ( 58.42 sec) he32_only_restart.inp -1.4377236656991897E-005 OK ( 56.81 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 54.86 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 56.05 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 50.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Pimd/regtest-1 (33 of 262) done in 350.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-admm-4 (87 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104419150 OK ( 12.03 sec) H2-block-02.inp -5.92585104419150 OK ( 12.24 sec) H2-block-03.inp -5.92585104419150 OK ( 13.15 sec) H2-block-04.inp -5.92585104419150 OK ( 12.58 sec) H2-block-05.inp -6.05772455352533 OK ( 3.71 sec) H2-block-06.inp -5.79943194410817 OK ( 26.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hfx-block (72 of 262) done in 85.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543639 OK ( 0.42 sec) geo_opt_cg_2pnt.inp -35.282422123859725 OK ( 0.49 sec) geo_opt_cg_fit.inp -35.282422125839972 OK ( 1.08 sec) geo_opt_cg_gold.inp -35.282422125930871 OK ( 0.73 sec) geo_opt_lbfgs.inp -35.282422125160906 OK ( 0.32 sec) cell_opt_direct_bfgs.inp -35.644084205321654 OK ( 0.81 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340761 OK ( 1.11 sec) cell_opt_direct_cg_gold.inp -35.644084195146384 OK ( 2.60 sec) cell_opt_direct_lbfgs.inp -35.644084204231802 OK ( 0.41 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653784 OK ( 3.12 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151147617 OK ( 1.73 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939080 OK ( 3.73 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084195810535 OK ( 2.87 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084188218166 OK ( 1.21 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 0.50 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242064 OK ( 0.52 sec) cs_geo_opt_cg_fit.inp -34.165775838192296 OK ( 1.25 sec) cs_geo_opt_cg_gold.inp -34.165775835825663 OK ( 1.27 sec) cs_geo_opt_lbfgs.inp -34.165775670048369 OK ( 0.23 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233462 OK ( 0.69 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049020 OK ( 0.78 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578797 OK ( 2.16 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212142 OK ( 0.29 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767911 OK ( 1.30 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395702497227 OK ( 0.98 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859427163 OK ( 2.01 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395855996989 OK ( 1.51 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395813214124 OK ( 1.04 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266696 OK ( 0.45 sec) cell_sym_cubic.inp -129.122479141214342 OK ( 2.35 sec) cell_sym_hexagonal.inp -129.052065336340405 OK ( 3.04 sec) cell_sym_monoclinic.inp -129.286370250614368 OK ( 2.77 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702759632 OK ( 2.78 sec) cell_sym_none.inp -129.286370308940604 OK ( 2.97 sec) cell_sym_orthorhombic.inp -129.286369453084660 OK ( 2.61 sec) cell_sym_rhombohedral.inp -129.034371050824348 OK ( 2.22 sec) cell_sym_tetragonal_ab.inp -129.236924512095072 OK ( 2.37 sec) cell_sym_tetragonal_ac.inp -129.221951286087517 OK ( 2.38 sec) cell_sym_tetragonal_bc.inp -129.123186086824120 OK ( 2.20 sec) cell_sym_tetragonal.inp -129.236924473484436 OK ( 2.58 sec) cell_sym_triclinic.inp -129.286370335109353 OK ( 2.77 sec) cell_opt_constraint_none.inp -1210.562919201815930 OK ( 1.52 sec) cell_opt_constraint_xy.inp -1210.460826328369876 OK ( 1.55 sec) cell_opt_constraint_z.inp -1210.524637046925591 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-opt (71 of 262) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/ATOM/regtest-1 (88 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gw-ic-model (89 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 4.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-almo-md (90 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055958 OK ( 3.63 sec) H2O-ls-emd-ewindow.inp 0.05293807927567 OK ( 2.60 sec) H2O-ls-emd-ngs.inp -17.02550719537817 OK ( 1.33 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 1.59 sec) H2O-ls-rtp.inp -17.08907732641317 OK ( 2.22 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641317 OK ( 0.69 sec) H2O-ls-emd-scf-restart.inp -17.08906866055958 OK ( 1.02 sec) H2O-ls-emd-mcweeny.inp -17.08906866055960 OK ( 3.09 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336588 OK ( 1.02 sec) emd-KG.inp -18.11820168769548 OK ( 1.95 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.89 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.70 sec) H2O-ls-emd-mixing.inp -17.08894042536689 OK ( 5.94 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816965 OK ( 62.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ls-rtp (73 of 262) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-pao-1 (91 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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 ( 0.01 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.03 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444427 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195058 OK ( 12.61 sec) 3H2_PBE.inp -0.79527067237622 OK ( 18.42 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 14.02 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 20.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-xc (75 of 262) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ri-mp2 (92 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249669 OK ( 10.88 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 10.71 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272433 OK ( 10.68 sec) si8_noort_broy_wc_direct_ene.inp 555.1771778176 OK ( 11.60 sec) si8_lsd_broy_stm.inp -30.92831595126394 OK ( 5.38 sec) si8_lsd_broy_wc_ene.inp 1440.4655688256 OK ( 4.40 sec) si8_lsd_broy_wc.inp 2032.3788453948 OK ( 4.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-6-2 (82 of 262) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-almo-2 (93 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 4.70 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 11.36 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 3.27 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.19 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.28 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.17 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 5.09 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 2.33 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 3.72 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 3.56 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 1.26 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 3.60 sec) water_xTB.inp 0.185374E+00 OK ( 9.98 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 10.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-tddfpt-stda (78 of 262) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nonortho (94 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886795 OK ( 23.95 sec) H2O_mixed_periodic_planar.inp -17.23057683721450 OK ( 29.01 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192380 OK ( 17.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ps-implicit-2-2 (80 of 262) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gapw-4 (95 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205328894 OK ( 0.30 sec) H2O-qmmm-gauss-1.inp -16.70851092184132 OK ( 4.87 sec) H2O-qmmm-gauss-2.inp -16.86188849951851 OK ( 0.72 sec) H2O-qmmm-gauss-3.inp -16.83342020737122 OK ( 0.93 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.60 sec) H2O-qmmm-gauss-5.inp -16.86188849951851 OK ( 0.81 sec) H2O-qmmm-gauss-6.inp -16.78375982393304 OK ( 0.66 sec) H2O-qmmm-gauss-7.inp -16.89896479548539 OK ( 0.71 sec) H2O-qmmm-gauss-8.inp -16.87501328403042 OK ( 0.71 sec) H2O-qmmm-gauss-9.inp -16.69361998788293 OK ( 0.60 sec) H2O-qmmm-gauss-10.inp -16.76034008277386 OK ( 0.52 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.96 sec) H2O-qmmm-gauss-12.inp -16.85836829399367 OK ( 0.72 sec) H2O-qmmm-gauss-13.inp -16.67363982385491 OK ( 1.64 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.36 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.09 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.81 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.41 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.70 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.47 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 3.13 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134871 OK ( 13.81 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620361090 OK ( 19.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-1 (81 of 262) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/SE/regtest (96 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 98.34 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 20.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/SE/regtest-force-mixing (74 of 262) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-7-2 (97 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581141 OK ( 4.82 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470401 OK ( 3.42 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455456 OK ( 3.30 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474713 OK ( 6.40 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581141 OK ( 3.31 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446074741 OK ( 9.04 sec) H2O-hybrid-cam-lda0.inp -76.47215215214945 OK ( 3.11 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455846 OK ( 7.42 sec) H2O-tpssx_libxc.inp -33.88300963208589 OK ( 2.53 sec) diamond_br89_libxc_uks.inp -11.06630465114329 OK ( 16.32 sec) diamond_br89_libxc.inp -11.06581270880655 OK ( 10.11 sec) H2O-tpss_lsd.inp -34.34060245665995 OK ( 7.94 sec) H2O-old_interface.inp -76.34479499905676 OK ( 1.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-libxc (79 of 262) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nmr-uks-1 (98 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223698 OK ( 8.41 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 8.45 sec) c2h2-gpw-off.inp -12.47387109223699 OK ( 8.79 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.55 sec) c2h2-gpw-reduce.inp -12.47387109223698 OK ( 8.84 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 8.84 sec) c2h2-gpw-restore.inp -12.47387109223698 OK ( 8.78 sec) c2h2-gpw-restore.inp 0.261219 OK ( 8.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-lvlshift (84 of 262) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hfx-periodic (99 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071330 OK ( 11.38 sec) CH3-PBE0.inp -7.36936246287977 OK ( 7.19 sec) CH3-PBE0_TC.inp -7.35880126707153 OK ( 19.70 sec) CH4-HSE06.inp -8.07752172778843 OK ( 8.56 sec) CH4-HSE06_2.inp -8.07752172778844 OK ( 8.09 sec) CH4-HSE06_TC_2.inp -8.07752172778845 OK ( 12.95 sec) CH4-rsLDA.inp -8.07876568953511 OK ( 9.16 sec) CH4-PBE0.inp -8.07859057522811 OK ( 6.00 sec) CH4-PBE0_TC.inp -8.06493647354359 OK ( 13.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hfx-wfn-fitting (76 of 262) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hybrid-4 (100 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.19 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.21 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.17 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.11 sec) water_massive.inp -0.643671130284E+01 OK ( 0.93 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.31 sec) acn-3.inp - OK ( 1.20 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.15 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.17 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.16 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.14 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.90 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.55 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.69 sec) test_pair.inp -0.138093943980071 OK ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.03 sec) test_ub2.inp 2.580760859555949 OK ( 0.02 sec) mfi.inp 0.433855168086E+00 OK ( 1.09 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.14 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.27 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.32 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.16 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.18 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.62 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.50 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.56 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.32 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.70 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.56 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.52 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.56 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.52 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.21 sec) interface.inp -0.582242994901E+00 OK ( 0.09 sec) interface-2.inp - OK ( 0.08 sec) mfi_geo.inp 0.1229559807 OK ( 0.74 sec) mfi_geo2.inp 0.0119785072 OK ( 1.43 sec) mfi_geo3.inp 0.0000039863 OK ( 1.84 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.89 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.95 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.86 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.98 sec) argon_opt_cell.inp -0.1961398186 OK ( 8.40 sec) argon_opt_cell_ks.inp -0.1951728321 OK ( 5.34 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.06 sec) Si_tersoff.inp -4.9278652447 OK ( 1.98 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.54 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.52 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.12 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.14 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-12 (83 of 262) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gapw (101 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 5.03 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825145 OK ( 4.48 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541388 OK ( 4.21 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825146 OK ( 3.98 sec) MD-1.inp -8.09070010111085 OK ( 16.19 sec) MD-2_OT.inp -8.08815690728738 OK ( 16.22 sec) MD-2_no_OT.inp -8.08817594713594 OK ( 15.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-admm-4 (87 of 262) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nmr-6 (102 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 1.84 sec) H2O-rks-otcg.inp 0.00810424619666 OK ( 2.82 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 2.36 sec) H2O-uks-otcg.inp 0.00708256745139 OK ( 4.15 sec) H2O-rks-diag-mulliken.inp 0.04016461164781 OK ( 2.27 sec) H2O-rks-otcg-mulliken.inp 0.04016161485921 OK ( 2.92 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 2.29 sec) H2O-uks-otcg-mulliken.inp 0.04340807277104 OK ( 3.13 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 1.01 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.45 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 1.41 sec) H2O-uks-otcg-lowdin.inp 0.03279099850840 OK ( 1.57 sec) H2O-rks-u_ramping.inp 0.04016157902891 OK ( 6.01 sec) H2O-uks-u_ramping.inp 0.04016672559672 OK ( 9.75 sec) H2O-rks-u_ramping_reset.inp 0.04016030369474 OK ( 8.11 sec) H2O-uks-u_ramping_reset.inp 0.04016518518353 OK ( 12.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-plus_u (85 of 262) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ot-1 (103 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359914 OK ( 13.70 sec) almo-md-full-x-then-scf.inp -136.986095054991750 OK ( 18.89 sec) almo-md-no-aspc.inp -136.473484272129667 OK ( 6.95 sec) xalmo-scf-md.inp -136.705599283542313 OK ( 12.31 sec) almo-md.inp -136.622582484212330 OK ( 6.93 sec) almo-md-wannier.inp -136.473478973446618 OK ( 4.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-almo-md (90 of 262) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SE/regtest-2-2 (104 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916433 OK ( 1.07 sec) H2_pao_exp.inp -1.160920889695207 OK ( 9.83 sec) H2_pao_fock.inp -1.160920879047382 OK ( 10.01 sec) H2_pao_rotinv.inp -1.160920882475883 OK ( 3.27 sec) H2_pao_gth.inp -1.160920853949313 OK ( 5.79 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.66 sec) H2_pao_exp_checkgrad.inp - OK ( 1.57 sec) H2_pao_fock_checkgrad.inp - OK ( 2.83 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.03 sec) H2_pao_gth_checkgrad.inp - OK ( 5.48 sec) H2_pao_fock_checkforces.inp - OK ( 3.67 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.39 sec) H2O_hybrid_ML.inp -17.187378917510593 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-pao-1 (91 of 262) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gapw-1 (105 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 20.35 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 17.01 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739783 OK ( 2.77 sec) Ar_spatial_dep_dielec.inp -33.08869360710990 OK ( 11.03 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 36.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ps-implicit-1-3 (86 of 262) done in 92.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nonortho graphite.inp -0.195249325146E+02 OK ( 1.08 sec) graphite2.inp -0.197272966936E+02 OK ( 1.27 sec) graphite3.inp -0.195249325142E+02 OK ( 1.26 sec) graphite-stm.inp - OK ( 10.30 sec) graphite-lumo.inp -15.517030 OK ( 2.15 sec) graph_b111.inp 2.15956187930E+01 OK ( 13.64 sec) graph_b111_gapw.inp 1.70660769658E+01 OK ( 19.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nonortho (94 of 262) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ps-implicit-1-1 (106 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-pao-4 (107 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/ATOM/regtest-1 Ac.inp -24338.791030114000 OK ( 0.07 sec) Ag.inp -5315.691187428833 OK ( 0.47 sec) Al.inp -242.815232497784 OK ( 0.28 sec) Am.inp -30427.792798441755 OK ( 0.57 sec) Ar.inp -526.694446799818 OK ( 0.25 sec) As.inp -2260.822276847680 OK ( 0.37 sec) At.inp -21838.167125322703 OK ( 0.20 sec) Au.inp -19017.203789898147 OK ( 0.31 sec) Ba.inp -8135.267022793031 OK ( 0.18 sec) Be.inp -12.028666750855 OK ( 0.05 sec) Bi.inp -21538.492056252417 OK ( 0.78 sec) B.inp -24.642996122822 OK ( 0.29 sec) Bk.inp -29092.102935137118 OK ( 0.24 sec) Br.inp -2573.230344502085 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.09 sec) Cd.inp -4755.162250522536 OK ( 0.03 sec) Ce.inp -7580.953295739566 OK ( 0.22 sec) Cf.inp -32945.088998310639 OK ( 0.14 sec) C.inp -37.800453482379 OK ( 0.26 sec) Cl.inp -12.014421996940 OK ( 0.08 sec) Cm.inp -32145.587504855052 OK ( 0.16 sec) Co.inp -1380.064008932946 OK ( 0.24 sec) Cr.inp -1048.280115347608 OK ( 0.31 sec) Cs.inp -7783.852858866946 OK ( 0.38 sec) Cu.inp -1660.947580362260 OK ( 0.43 sec) Dy.inp -12424.359254432258 OK ( 0.36 sec) Er.inp -13365.376348109558 OK ( 0.32 sec) Es.inp -28975.418149042984 OK ( 0.04 sec) Eu.inp -11038.900942216122 OK ( 0.31 sec) Fe.inp -1269.185907354047 OK ( 0.05 sec) F.inp -24.155930244393 OK ( 0.14 sec) Fm.inp -31274.345815344721 OK ( 0.35 sec) Fr.inp -24256.533496930108 OK ( 0.37 sec) Ga.inp -141.305136524845 OK ( 0.11 sec) Gd.inp -10382.687670791549 OK ( 0.21 sec) Ge.inp -2076.605271023545 OK ( 0.62 sec) He.inp -2.855160426154 OK ( 0.05 sec) Hf.inp -14315.157855084759 OK ( 0.10 sec) Hg.inp -18489.969415112238 OK ( 0.65 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656411 OK ( 0.31 sec) I.inp -6277.337937891358 OK ( 0.03 sec) In.inp -5742.002592064525 OK ( 0.37 sec) Ir.inp -16809.392853649304 OK ( 0.45 sec) K.inp -599.894767798058 OK ( 0.02 sec) Kr.inp -1202.238539503367 OK ( 0.13 sec) La.inp -8907.178393448143 OK ( 0.12 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558652 OK ( 0.21 sec) Lu.inp -13847.754838320012 OK ( 0.11 sec) Md.inp -32034.920390459174 OK ( 0.19 sec) Mg.inp -199.838235999810 OK ( 0.04 sec) Mn.inp -1148.426745992360 OK ( 0.19 sec) Mo.inp -7.280764062212 OK ( 0.11 sec) Na.inp -162.164361900051 OK ( 0.58 sec) Nb.inp -3788.706944734592 OK ( 0.20 sec) Nd.inp -9285.360557295477 OK ( 0.56 sec) Ne.inp -128.741292431383 OK ( 0.39 sec) Ni.inp -1507.584369129006 OK ( 0.40 sec) N.inp -54.324392743876 OK ( 0.09 sec) No.inp -32781.062987846948 OK ( 0.13 sec) Np.inp -26324.227023421823 OK ( 0.18 sec) O.inp -74.916452218172 OK ( 0.09 sec) Os.inp -16293.593739778846 OK ( 0.20 sec) Pa.inp -25009.637645804287 OK ( 0.23 sec) Pb.inp -19523.620036653600 OK ( 0.35 sec) Pd.inp -4937.941493761913 OK ( 0.41 sec) P.inp -341.025422074613 OK ( 0.71 sec) Pm.inp -9651.249736044872 OK ( 0.29 sec) Po.inp -20670.502303047528 OK ( 0.33 sec) Pr.inp -8895.969300207918 OK ( 0.15 sec) Pt.inp -16995.855824396458 OK ( 0.16 sec) Pu.inp -27028.459891878894 OK ( 0.47 sec) Ra.inp -14723.104398983760 OK ( 0.08 sec) Rb.inp -2936.319637163682 OK ( 0.37 sec) Re.inp -15779.783125021480 OK ( 0.17 sec) Rh.inp -4682.991529519684 OK ( 0.11 sec) Rn.inp -21819.776384259465 OK ( 0.54 sec) Ru.inp -4438.882360361484 OK ( 0.27 sec) Sb.inp -6310.230407621427 OK ( 0.20 sec) Sc.inp -758.665287388328 OK ( 0.19 sec) Se.inp -2401.120959563847 OK ( 0.35 sec) Si.inp -289.360567005379 OK ( 0.31 sec) S.inp -398.093297681921 OK ( 0.26 sec) Sm.inp -10038.122558654828 OK ( 0.44 sec) Sn.inp -6019.814831869657 OK ( 0.23 sec) Sr.inp -3129.388218546487 OK ( 0.19 sec) Ta.inp -14795.474901677382 OK ( 0.21 sec) Tb.inp -11229.649115708398 OK ( 0.15 sec) Tc.inp -4206.714144398867 OK ( 0.11 sec) Te.inp -6614.277191170429 OK ( 0.34 sec) Th.inp -24362.665311389996 OK ( 0.53 sec) Ti.inp -849.069869775765 OK ( 0.26 sec) Tl.inp -18964.980392422651 OK ( 0.14 sec) Tm.inp -12943.673231341238 OK ( 0.48 sec) U.inp -25598.130377186000 OK ( 0.71 sec) V.inp -941.660675122609 OK ( 0.07 sec) W.inp -15283.018032218388 OK ( 0.28 sec) Xe.inp -5307.534782330834 OK ( 0.19 sec) Yb.inp -13395.794054369182 OK ( 0.15 sec) Y.inp -3333.557345854188 OK ( 0.11 sec) Zn.inp -1699.535304184784 OK ( 0.07 sec) Zr.inp -3536.662607697577 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/ATOM/regtest-1 (88 of 262) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-kind (108 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877429 OK ( 10.01 sec) RI_MP2_H2O_MME.inp -17.054236987683790 OK ( 3.63 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834599 OK ( 7.94 sec) RI_MP2_CH3.inp -7.284101370683140 OK ( 5.11 sec) opt_basis_O_ext_init.inp -0.09704622653317 OK ( 8.82 sec) opt_basis_O_auto_gen.inp -0.09700205561269 OK ( 10.18 sec) opt_basis_O_num_func.inp -0.09706583750286 OK ( 8.44 sec) RI_MP2_CH3_auto.inp -7.283986189880399 OK ( 5.34 sec) RI_MP2_H2O_svd.inp -17.049450979835921 OK ( 4.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ri-mp2 (92 of 262) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-polar (109 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gapw-4 CO.inp -111.98853660284682 OK ( 0.67 sec) CO_xastpxfh.inp -92.34078808086261 OK ( 1.67 sec) CO_xastpxfh_locall.inp -92.76703520816092 OK ( 2.58 sec) CO_xastpxfh_150Ry.inp -92.84739365620362 OK ( 3.23 sec) CO_xastpxfh_pdos.inp -92.34078808086275 OK ( 2.44 sec) H2O_gpw.inp -17.10774257570946 OK ( 3.22 sec) Ne-BP.inp -128.04346037104071 OK ( 1.55 sec) H2O_gpw_full_gapw.inp -17.10774257570892 OK ( 3.20 sec) H2O_Onopaw.inp -17.10774257570918 OK ( 3.14 sec) H2O_allnopaw.inp -16.14000416632313 OK ( 9.70 sec) H2O_Hnopaw_pp.inp -14.67461500143784 OK ( 0.36 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.87 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.78 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.72 sec) H2O_Onopaw_gop.inp -17.10699808931142 OK ( 2.77 sec) Fe.inp -1169.32261586004120 OK ( 0.62 sec) H2O_constant_extpot_GAPW.inp -17.15693243216045 OK ( 3.81 sec) H2O_uniform_efield_GAPW.inp -17.15696477358607 OK ( 6.65 sec) O2_xas_beta_spin.inp -20.79715367779687 OK ( 5.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gapw-4 (95 of 262) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-5 (110 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.19 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420359 OK ( 0.19 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549223 OK ( 0.36 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.36 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672458 OK ( 0.40 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742008 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333527 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839879 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699252 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934920 OK ( 0.56 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.36 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410318 OK ( 0.41 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843899 OK ( 0.44 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997863 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055735 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735452 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106204 OK ( 0.55 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.62 sec) UO2-switch2binary_restart-1.inp -77.426302152734991 OK ( 0.52 sec) UO2-switch2binary_restart-2.inp -77.379440574248065 OK ( 0.55 sec) UO2-switch2binary_restart-3.inp -77.372160495540015 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763579 OK ( 0.77 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559372 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520852 OK ( 1.12 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293532 OK ( 1.06 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 1.41 sec) UO2-2x2x2-genpot_units.inp -77.461096432231329 OK ( 0.51 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232709 OK ( 0.31 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309727 OK ( 0.60 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722330 OK ( 0.44 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219511 OK ( 0.73 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455260 OK ( 0.35 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101347 OK ( 0.57 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553617999 OK ( 0.45 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460064 OK ( 0.86 sec) UO2-2x2x2-cascade-1.inp -77.223324647988377 OK ( 2.38 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455289 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115207 OK ( 0.53 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089837 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 0.50 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972952 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232723 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377226 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543715 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549280 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915266 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499217 OK ( 0.42 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070736 OK ( 0.44 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068278 OK ( 0.23 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070907 OK ( 0.23 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845497 OK ( 0.65 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827849476 OK ( 0.25 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854990 OK ( 0.31 sec) UO2-4x4x4-fixd.inp -619.588154772230723 OK ( 0.78 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.18 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.33 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.70 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-7-2 (97 of 262) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nmr-1 (111 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501113 OK ( 2.50 sec) H2O-trunc-auto.inp -75.99943504501105 OK ( 2.91 sec) H2O-coul-0.inp -76.02314790926971 OK ( 1.84 sec) H2O-trunc-auto-md.inp -0.752385976544E+02 OK ( 4.88 sec) CH3-trunc-auto.inp -39.13005530524276 OK ( 3.33 sec) CH3-trunc-1.inp -39.36116309771715 OK ( 4.22 sec) CH3-trunc-auto-md.inp -0.387264302087E+02 OK ( 7.94 sec) CH3-coul-0.inp -39.39910229689094 OK ( 3.60 sec) h2o-respa.inp -76.02310918725236 OK ( 17.48 sec) h2o-respa_restart.inp -76.02267217093592 OK ( 11.62 sec) H2O-id-auto.inp -88.00800458675081 OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hfx-periodic (99 of 262) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ot-2 (112 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.99 sec) CH4-PBE0_TC.inp -7.94392207394977 OK ( 5.61 sec) CH3-PBE0_TC.inp -7.34351803811805 OK ( 5.89 sec) CH3-PBE0_TC_LRC.inp -7.35848767039026 OK ( 10.13 sec) CH4-PBE0_TC_LRC.inp -7.96099821193429 OK ( 7.72 sec) farming-1.inp - OK ( 11.97 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715854037 OK ( 1.60 sec) Ne-periodic-shortrange.inp -772.98184640121030 OK ( 9.88 sec) wB97X-V.inp -1.11098988553847 OK ( 3.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hybrid-4 (100 of 262) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-almo-1 (113 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.66 sec) mol.inp -0.713831957463E+02 OK ( 20.28 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.26 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.24 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.06 sec) water_3_fdbg.inp -348.94150458005095 OK ( 1.19 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 1.30 sec) water_3_full.inp -12.8190719912 OK ( 0.79 sec) water_3_full_num.inp -12.8190719693 OK ( 0.88 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.61 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.81 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.59 sec) zwitt.inp -0.336338875788E+02 OK ( 3.46 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 7.82 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.59 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 7.65 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 9.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/SE/regtest (96 of 262) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-1-4 (114 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681317E+03 OK ( 5.82 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 6.77 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 5.92 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.60 sec) O2-UKS-NMR-5.inp 0.681851E+03 OK ( 6.48 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 6.30 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 6.57 sec) O2-UKS-NMR-8.inp 0.681804E+03 OK ( 6.56 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 6.09 sec) O2-UKS-NMR-10.inp 0.681338E+03 OK ( 6.62 sec) O2-UKS-NMR-11.inp 0.681796E+03 OK ( 6.49 sec) O2-UKS-NMR-12.inp 0.679905E+03 OK ( 6.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nmr-uks-1 (98 of 262) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SE/regtest-3-4 (115 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414045 OK ( 0.73 sec) H2O-gapw-all.inp -75.88129901177528 OK ( 0.77 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.47 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.41 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.35 sec) H2O-gapwxc-gth.inp -17.16421780562357 OK ( 1.37 sec) H2S-gapw.inp -11.26886317831780 OK ( 0.64 sec) HF_gapw_all_LB.inp -98.78814781392876 OK ( 0.78 sec) OF_gapw_all_lsd_LB.inp -174.10093735008525 OK ( 1.86 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.41 sec) He2-all.inp -5.00398521082518 OK ( 0.60 sec) He2-all-md.inp -5.02915069972221 OK ( 2.92 sec) H2O-gapw-gth-pvh.inp -17.16034506414044 OK ( 0.73 sec) H2O-gapw-all_noortho.inp -75.88145710711736 OK ( 1.23 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.38 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.52 sec) Be_GAPW.inp -14.78558413889593 OK ( 0.51 sec) Na_atom.inp -154.80563563672087 OK ( 3.28 sec) h2o_dist.inp -17.10541211310299 OK ( 1.87 sec) H2S-gapw-gop.inp -11.25667348799482 OK ( 1.71 sec) H2S-gapw-ot.inp -11.03318649928667 OK ( 0.71 sec) H2S-gapw-gop-ot.inp -11.25777225805326 OK ( 2.05 sec) xrd.inp - OK ( 1.21 sec) HF_gapw_TPSS.inp -100.48684877595061 OK ( 30.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gapw (101 of 262) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mp2-3 (116 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.61 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.41 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.85 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.48 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.77 sec) no-gapw-1.inp 0.239535E+04 OK ( 4.17 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.93 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.45 sec) no-gapw-4.inp 0.380130E+03 OK ( 4.01 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.57 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.70 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.50 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 4.00 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 4.36 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 1.96 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.80 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.51 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.21 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.28 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.57 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.46 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nmr-6 (102 of 262) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sccs-2 (117 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ot-1 H2O.inp -17.13993294347305 OK ( 1.31 sec) H2O-print.inp -17.13993294347305 OK ( 3.50 sec) H2O-OT-1.inp -17.13993288711858 OK ( 1.41 sec) H2O-OT-2.inp -17.13993271169254 OK ( 1.18 sec) H2O-OT-3.inp -17.14010565296125 OK ( 4.39 sec) H2O-OT-4.inp -17.13983663796186 OK ( 0.69 sec) H2O-OT-5.inp -17.14028120016574 OK ( 0.37 sec) H2O-OT-6.inp -17.14023441038941 OK ( 2.09 sec) H2-1.inp -0.81434928939889 OK ( 1.32 sec) H2-2.inp -0.80551808334122 OK ( 0.93 sec) H2-3.inp -0.81893458480540 OK ( 1.38 sec) Ar-14.inp -20.95260103651542 OK ( 0.36 sec) Ar-15.inp -20.94915328744441 OK ( 0.50 sec) Ar-16.inp -20.95260103651541 OK ( 0.26 sec) Ar-17.inp -20.94915310647809 OK ( 0.28 sec) Ar-18.inp -20.95260103651541 OK ( 0.27 sec) Ar-19.inp -20.94915329488926 OK ( 0.38 sec) Ar-20.inp -20.95260103651541 OK ( 0.28 sec) Ar-21.inp -20.94915329581158 OK ( 0.35 sec) H2O-7.inp -16.61131960956055 OK ( 0.39 sec) H2O-8.inp -16.81098263922690 OK ( 1.09 sec) H2O-9.inp -16.81101028393628 OK ( 0.82 sec) H2O-10.inp -16.81101154661030 OK ( 0.85 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 2.12 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 1.64 sec) H2O-OT-ASPC-3.inp -17.13994199189048 OK ( 2.61 sec) H2O-OT-ASPC-4.inp -17.13994198373829 OK ( 2.38 sec) H2O-OT-ASPC-5.inp -17.13993068768173 OK ( 1.23 sec) H2O-OT-ASPC-6.inp -17.13941008477992 OK ( 1.18 sec) H2O-bs_input.inp -17.13993294347305 OK ( 1.03 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 2.44 sec) H2O-broyden-2.inp -17.16049547946140 OK ( 2.49 sec) H2O-inverse_up.inp -17.14017488222628 OK ( 2.00 sec) H2O-magnetic.inp 0.00000000 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ot-1 (103 of 262) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dm-ls-scf-3 (118 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246446 OK ( 2.67 sec) ZrF2-PM6.inp -986.05934590952768 OK ( 0.47 sec) Hg_cat.inp -17.60873200000000 OK ( 0.17 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 ( 0.03 sec) Fe2.inp -841.18110698087833 OK ( 0.18 sec) FeC.inp -545.05816363206441 OK ( 0.14 sec) FeH_1cat.inp -427.83088810217515 OK ( 0.14 sec) FeH_7cat.inp -144.32569270051403 OK ( 0.20 sec) FeH_8cat.inp -46.77363824958218 OK ( 0.25 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348764 OK ( 2.35 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488246446 OK ( 2.48 sec) CH3Cl2.inp -675.24590158166973 OK ( 1.19 sec) c2h5cl.inp -567.95662868872785 OK ( 11.21 sec) sio2.inp -655.26147156431955 OK ( 3.62 sec) stp1.inp -1789.84713338782649 OK ( 0.16 sec) stp2.inp -1866.80999960499321 OK ( 0.23 sec) stp3.inp -1830.57737362865419 OK ( 0.21 sec) stp4.inp -1855.59205973407279 OK ( 0.17 sec) stp6.inp -1789.84713338782649 OK ( 0.17 sec) scan_zn_1w_cp2k.inp -282.31129947389405 OK ( 2.01 sec) zn_1w_debug.inp -329.29454943707401 OK ( 9.89 sec) H2O-32.inp -10178.11028409491155 OK ( 5.77 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.34 sec) 2h2o_disp1.inp -649.05174548613729 OK ( 0.17 sec) 2h2o_disp2.inp -649.05174548613729 OK ( 0.27 sec) 2h2o_disp3.inp -649.14047694571354 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SE/regtest-2-2 (104 of 262) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hole-funct (119 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649567525 OK ( 3.84 sec) almo-no-deloc.inp -137.557304847844136 OK ( 3.77 sec) s-almo-no-deloc.inp -376.101217035250784 OK ( 6.07 sec) s-almo-no-deloc-odd-ne.inp -115.255611340437468 OK ( 6.07 sec) FH-chain.inp -98.108319996508726 OK ( 4.19 sec) ion-pair.inp -115.006279639493002 OK ( 38.95 sec) LiF.inp -127.539319485672038 OK ( 12.60 sec) zero-electron-frag.inp -98.728605260076463 OK ( 7.03 sec) matrix-iterate.inp -127.379124535159889 OK ( 15.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-almo-2 (93 of 262) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/MC/regtest (120 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005872 OK ( 6.26 sec) H2_dist_0.9_pao.inp -1.153696829899640 OK ( 6.54 sec) H2_dist_1.2_pao.inp -1.105593015895884 OK ( 5.57 sec) H2_dist_0.9_GP.inp -1.153605590904831 OK ( 0.65 sec) H2_dist_0.9_NN.inp -1.153602373735336 OK ( 3.07 sec) H2_dist_0.9_LAZY.inp -1.153510619359395 OK ( 0.70 sec) H2_GP_pot_checkforces.inp - OK ( 4.36 sec) H2_GP_overlap_checkforces.inp - OK ( 3.74 sec) H2_GP_r12_checkforces.inp - OK ( 4.16 sec) H2_LAZY_checkforces.inp - OK ( 3.73 sec) H2_NN_r12_checkforces.inp - OK ( 6.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-pao-4 (107 of 262) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SE/regtest-3-2 (121 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-kind ch2o_1.inp -22.56644338703018 OK ( 0.60 sec) ch2o_2.inp -22.56644338703018 OK ( 0.63 sec) ch2o_3.inp -59.93603129436778 OK ( 0.81 sec) ch2o_4.inp -59.93603129436767 OK ( 0.62 sec) ch2o_5.inp -22.56644338703017 OK ( 0.65 sec) ch2o_6.inp -59.93603129436767 OK ( 0.63 sec) ch2o_7.inp -22.56644338703018 OK ( 0.65 sec) ch2o_8.inp -22.56644338703018 OK ( 0.52 sec) ch2o_9.inp -22.56644338703018 OK ( 0.56 sec) H2_upf.inp -1.13501862959925 OK ( 7.64 sec) H2O_upf.inp -17.11481780357130 OK ( 12.02 sec) CH2O_upf.inp -22.74201702468521 OK ( 15.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-kind (108 of 262) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-bs (122 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.45 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 9.97 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 2.48 sec) H2O_md_polar.inp 0.635494006655 OK ( 20.72 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.23 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.23 sec) h2o_LRraman_LRI.inp 0.004262359896 OK ( 2.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-polar (109 of 262) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dft-filtermat (123 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049702959 OK ( 13.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sccs-2 (117 of 262) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nmr-4 (124 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725438998 OK ( 6.31 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265901 OK ( 8.00 sec) Ar_mixed_cuboidal.inp -21.07447022552328 OK ( 18.39 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 18.74 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467314 OK ( 1.58 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467314 OK ( 2.26 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550813 OK ( 5.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ps-implicit-1-1 (106 of 262) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-7 (125 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gapw-1 CO.inp -110.24233125201528 OK ( 0.36 sec) CO_xastphh.inp -100.25171072116714 OK ( 0.66 sec) CO_xastphh_r.inp -90.51322995242349 OK ( 1.27 sec) CO_xastpfh.inp -79.09997117400214 OK ( 1.24 sec) CH3SH_xastpfh_overlap.inp -430.51912534155167 OK ( 13.97 sec) CH3SH_xastpfh_list.inp -430.51907934798260 OK ( 4.15 sec) c8_pmix_gapw_all.inp -302.63376739633435 OK ( 7.30 sec) c8_pmix_gapw_all_xashh.inp -297.77088288765998 OK ( 5.86 sec) c8_broy_gapw_all.inp -303.76231051465817 OK ( 1.56 sec) c8_broy_gapw_all_xashh.inp -296.95066303780504 OK ( 14.25 sec) CO_xastpfh_gsot.inp -79.09997113686529 OK ( 2.53 sec) CO_xastpflex.inp -104.77564814878762 OK ( 6.06 sec) CO_xastpflex_c0.3l0.7.inp -96.35064382969827 OK ( 0.93 sec) CO_xastpflex_c0.3.inp -96.24333752598508 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gapw-1 (105 of 262) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-pol (126 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276399 OK ( 7.89 sec) CH3_GPW.inp -7.299545357478564 OK ( 13.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mp2-3 (116 of 262) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-6 (127 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-almo-1 almo-x.inp -137.653122943851059 OK ( 3.22 sec) almo-guess.inp -137.653042892989617 OK ( 7.53 sec) almo-scf.inp -137.652214083398349 OK ( 8.21 sec) almo-d.inp -85.963944792910922 OK ( 12.32 sec) almo-fullx.inp -137.653899517159829 OK ( 3.58 sec) almo-fullx-then-scf.inp -137.653043387279240 OK ( 5.43 sec) almo-then-wannier.inp -137.653091045566271 OK ( 3.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-almo-1 (113 of 262) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ps-implicit-1-2 (128 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.94 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.27 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.83 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.71 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.24 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.14 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.10 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.56 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.29 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.76 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.71 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.02 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.65 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.74 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 10.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/SE/regtest-2-1 (129 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 4.10 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832582 OK ( 4.79 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 0.87 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057247 OK ( 1.03 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241284 OK ( 0.35 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730451 OK ( 1.70 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 0.82 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835269 OK ( 4.99 sec) CH_GV09_1.0.inp -4.43307760724300 OK ( 8.26 sec) H2O_GV09_1.0.inp -13.36025091212546 OK ( 9.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hole-funct (119 of 262) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dft-vdw-corr-2 (130 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 20.46 sec) JAC_us.inp -0.123302841454E+03 OK ( 19.19 sec) JAC_gen.inp -0.125331681881E+03 OK ( 20.58 sec) arginine.inp 0.109450724370E+00 OK ( 0.25 sec) arginine0.inp 0.115267385339E+00 OK ( 0.29 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.32 sec) water_reord.inp 0.183700943310E-02 OK ( 1.13 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.39 sec) liquid.inp -0.857747949868E+02 OK ( 1.71 sec) wat125.inp -0.201482786158E+01 OK ( 0.56 sec) wat125_Tanneal.inp 125.766658 OK ( 0.58 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.55 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.77 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.09 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.12 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.37 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.10 sec) acn-2.inp - OK ( 1.07 sec) H2OFe-5_75-2.inp - OK ( 0.70 sec) I3.inp 0.130398739829E+02 OK ( 0.19 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-sparsity (131 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833889144 OK ( 9.09 sec) cu2cl6_m3_std.inp -169.43148332910764 OK ( 8.56 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859055 OK ( 8.62 sec) cu2cl6_m3_clp6cud9.inp -183.76051965976112 OK ( 8.35 sec) o2.inp -31.67129696552888 OK ( 9.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-bs (122 of 262) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-admm-2 (132 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668850340 OK ( 6.92 sec) Al2O3.inp -202.455703790513098 OK ( 5.18 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.57 sec) Co_complex.inp -134.129933980614624 OK ( 1.89 sec) N3_rp_md.inp -270.165560049589772 OK ( 12.29 sec) N3_dp_md.inp -270.165693708852586 OK ( 11.88 sec) N3_rp_dp_md.inp -270.165612978411275 OK ( 12.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-double-hybrid-2 (133 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641276695 OK ( 8.95 sec) Si_bulk8-2.inp -31.297821641293364 OK ( 8.60 sec) Si_bulk8-3.inp -31.297821641247420 OK ( 8.92 sec) Si_bulk8-4.inp -31.297821641284695 OK ( 8.62 sec) Si_bulk8-5.inp -31.297821641633099 OK ( 9.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dft-filtermat (123 of 262) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SE/regtest (134 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167798 OK ( 0.42 sec) N3-2.inp -29.65932125324604 OK ( 1.53 sec) N3-3.inp -29.49104040769750 OK ( 1.74 sec) N3-4.inp -29.21393266858647 OK ( 1.90 sec) N3-5.inp -29.50636857423684 OK ( 3.35 sec) N3-6.inp -29.47155900838779 OK ( 1.92 sec) N3-7.inp -29.34245996461721 OK ( 2.36 sec) N3-8.inp -27.49588880546840 OK ( 1.78 sec) N3-9.inp -29.51855257047513 OK ( 1.57 sec) N3-10.inp -29.76885496565788 OK ( 1.01 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 0.76 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 0.64 sec) H-1.inp -0.48747822927140 OK ( 0.32 sec) H-2.inp -0.48747588716604 OK ( 0.32 sec) H2O-1.inp -15.42239209735921 OK ( 0.25 sec) H2O.inp -17.16150637179229 OK ( 1.21 sec) H2O-dist-1.inp -34.28553811389267 OK ( 0.62 sec) H2O-dist-2.inp -34.28553811389266 OK ( 0.57 sec) H2O-dist-3.inp -34.28553811389266 OK ( 0.72 sec) H2O-dist-4.inp -34.28553811389266 OK ( 0.59 sec) H2O-dist-8.inp -33.47012389900990 OK ( 0.31 sec) H2_trip.inp -0.71619563505473 OK ( 0.64 sec) C-sic-1.inp -5.25260234791280 OK ( 1.34 sec) C-sic-2.inp -5.28420620593517 OK ( 0.89 sec) C_ot.inp -5.33746454516257 OK ( 0.45 sec) C_fermi.inp -5.34109284627950 OK ( 0.40 sec) Al_fermi.inp -8.17296838715155 OK ( 2.66 sec) H2O-plan-2.inp - OK ( 1.84 sec) H2O-plan-3.inp - OK ( 20.32 sec) H2O-broy.inp -15.92280592863540 OK ( 0.45 sec) H2O-dist-17.inp -33.47012389900991 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ot-2 (112 of 262) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dm-ls-scf-1 (135 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400316 OK ( 4.08 sec) si8_broy_kry.inp -31.06534449818160 OK ( 5.84 sec) si8_broy_kry_r.inp -31.06537126808746 OK ( 11.99 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 3.48 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 3.77 sec) si8_broy_lsd.inp -31.14863007679917 OK ( 6.62 sec) md-01.inp -0.116386167908E+01 OK ( 4.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-7 (125 of 262) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-admm-dm (136 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508753 OK ( 4.41 sec) H2O_DSD-BLYP.inp -76.311305833143209 OK ( 4.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-double-hybrid-2 (133 of 262) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-md-extrap (137 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.76 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.32 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.42 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.04 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.70 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.24 sec) no_list-1.inp 0.111932E+04 OK ( 4.07 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.04 sec) h2o-no2-selected-states-2.inp 0.312523E+03 OK ( 7.04 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.52 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.81 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.35 sec) o2-gapw-uks-restart-1.inp 0.754508E+03 OK ( 6.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nmr-4 (124 of 262) done in 54.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.17 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.68 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106130 OK ( 2.62 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 2.15 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.98 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345762 OK ( 3.86 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 2.06 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 5.33 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 3.77 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.67 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.43 sec) multipole_ch_dip.dbg_st.inp 0.000000013959 OK ( 2.14 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036256 OK ( 1.35 sec) multipole_ch_qu.dbg_st.inp 0.000000051375 OK ( 1.11 sec) multipole_charge.dbg_st.inp 0.000000001738 OK ( 0.37 sec) multipole_dip_qu.dbg_st.inp 0.000000032580 OK ( 1.41 sec) multipole_dipole.dbg_st.inp 0.000000010657 OK ( 1.94 sec) multipole_quadrupole.dbg_st.inp 0.000000057908 OK ( 2.50 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.29 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.10 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.94 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.03 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.68 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.33 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.10 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.42 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 4.17 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-1-4 (114 of 262) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-double-hybrid-3 (138 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ps-implicit-2-3 (139 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.03 sec) O2.inp -23.350344185743424 OK ( 2.28 sec) H2O-3.inp -23.374149178307988 OK ( 8.29 sec) N3-rp_colvar.inp -270.215634431173953 OK ( 11.02 sec) Periclase.inp -44.998481897023112 OK ( 2.70 sec) Periclase_2.inp -42.823082253824623 OK ( 6.48 sec) H2O-MNDO-KDSOd.inp -351.37908064005410 OK ( 2.39 sec) LM-KSDO.inp -5270.28169316244475 OK ( 4.83 sec) LM-KSDO-D.inp -5270.37710158077516 OK ( 8.39 sec) SiO2.inp -2190.75485584590160 OK ( 10.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SE/regtest-3-2 (121 of 262) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-2-2 (140 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.31 sec) MC_QS_restart.inp -51.34909000 OK ( 2.86 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.49 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.35 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.15 sec) canonical.inp 0.55333815 OK ( 0.17 sec) canonical_bias.inp 0.38566238 OK ( 0.56 sec) virial.inp -.723498E+03 OK ( 0.56 sec) hmc.inp -2.49775342 OK ( 19.98 sec) MC_QS_cluster.inp -123.50714373283506 OK ( 39.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/MC/regtest (120 of 262) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-epr-1 (141 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320594 OK ( 4.85 sec) CH3_B2PLYP_allelec.inp -39.834792818663495 OK ( 11.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/Fist/regtest-4 (142 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.11 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 19.61 sec) deca_cg.inp -0.710872118265616 OK ( 0.62 sec) deca_sc.inp -0.252779471272460 OK ( 0.79 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.06 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.10 sec) nacl_cg.inp -160.303854183949824 OK ( 3.10 sec) nacl_sc.inp -160.303854183861347 OK ( 4.80 sec) quartz_cg.inp 0.110910625643E+02 OK ( 15.88 sec) quartz_sc.inp 0.110910625668E+02 OK ( 15.24 sec) flibe.inp -0.117512040363E+01 OK ( 0.17 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.02 sec) fli_small3.inp -0.204261021617205 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-pol (126 of 262) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-3 (143 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.43 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.17 sec) JAC_distr.inp -0.123353543684E+03 OK ( 21.60 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.40 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.12 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.27 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.49 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.34 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.98 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.21 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.13 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.72 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.75 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.61 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.43 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.18 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.21 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.24 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.50 sec) cubane_15.inp 0.1143720633 OK ( 0.56 sec) cubane_0.inp 0.1143720633 OK ( 0.65 sec) cf_genpot_debug.inp - OK ( 0.44 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.10 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.54 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.52 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.11 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.09 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.72 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.62 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.56 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.59 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-6 (127 of 262) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hybrid-3 (144 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587668 OK ( 1.08 sec) Ar-ref-2.inp -42.09263109461519 OK ( 1.22 sec) Ar-ref-3.inp -42.11488990470014 OK ( 8.01 sec) Ar-ref-4.inp -42.28547136845756 OK ( 10.41 sec) Ar-ref-5.inp -42.11488990470016 OK ( 4.46 sec) Ar-ref-6.inp -42.28547136845754 OK ( 4.36 sec) Ar-ref-7.inp -42.28547136845754 OK ( 4.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sparsity (131 of 262) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-excl-R (145 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273375 OK ( 0.05 sec) c2h4.inp -311.78373390456761 OK ( 0.06 sec) ch2o.inp -475.58698781898676 OK ( 0.10 sec) ch4.inp -180.05471494670991 OK ( 0.06 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315271994 OK ( 0.21 sec) h2o_lsd.inp -348.56201315083592 OK ( 0.35 sec) h2op.inp -325.35457974557704 OK ( 0.09 sec) hcn.inp -346.49686119222838 OK ( 0.08 sec) hf.inp -499.98506659307861 OK ( 0.27 sec) nh4.inp -256.98965446201595 OK ( 0.12 sec) st.inp -2068.33296097919674 OK ( 0.85 sec) ch4-ot.inp -180.05385433112974 OK ( 0.39 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 4.40 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.29 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.28 sec) hf_z.inp -499.28113628477740 OK ( 0.32 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.77 sec) H2O-PDDG.inp -327.87747718063753 OK ( 0.06 sec) b2h6_pm6.inp -191.26932146375506 OK ( 0.26 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.24 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.20 sec) md.inp -233.396761017508425 OK ( 3.31 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.41 sec) hcl.inp -279.22122951626682 OK ( 3.65 sec) hcl_ot.inp -279.22471953344046 OK ( 10.26 sec) hcl_z.inp -279.21403016786422 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SE/regtest-2-1 (129 of 262) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-3 (146 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.33 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.43 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.32 sec) H2_curvy-1.inp -27.808687287777033 OK ( 2.19 sec) H2_curvy-2.inp -27.808687287777040 OK ( 5.45 sec) H2_curvy-3.inp -27.808687287777033 OK ( 2.13 sec) H2O-chebyshev-01.inp -32.574187281046832 OK ( 1.14 sec) H2O-ewindow-01.inp -17.178459065026118 OK ( 7.69 sec) H2O-dft-ecube.inp -51.496123149381461 OK ( 4.98 sec) H2O-dipole.inp 0.48621123 OK ( 3.74 sec) H2O-restart-write.inp -51.496123149381440 OK ( 3.44 sec) H2O-restart-read.inp -51.496123418414157 OK ( 1.74 sec) H2O-restart-read-curvy.inp -51.496124073690851 OK ( 2.25 sec) H2O-curvy-prop.inp -17.163926787927807 OK ( 3.99 sec) H2O-dftb-tc2-1.inp -65.156509348969848 OK ( 0.36 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.37 sec) ch4_DIIS-TRS4.inp -7.995026750654215 OK ( 0.80 sec) cho_DIIS-TRS4.inp -22.137028020221507 OK ( 1.14 sec) C_TRS4.inp -5.308661181244872 OK ( 38.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dm-ls-scf-3 (118 of 262) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-excl-G (147 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797544 OK ( 7.52 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 8.69 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209009 OK ( 11.29 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 1.73 sec) Ar_neumann.inp -21.07453252008566 OK ( 24.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ps-implicit-1-2 (128 of 262) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/ATOM/regtest-2 (148 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287978 OK ( 5.88 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371464 OK ( 7.05 sec) CH3-BP-CAUCHY.inp -7.36936246287977 OK ( 6.46 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371464 OK ( 7.44 sec) CH4-BP-MO_DIAG.inp -8.07859057522812 OK ( 4.15 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522812 OK ( 4.18 sec) CH4-BP-NONE.inp -8.07630758920503 OK ( 3.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-admm-2 (132 of 262) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-lrigpw (149 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021756 OK ( 1.22 sec) extrap-2.inp -34.29743946996330 OK ( 1.55 sec) extrap-3.inp -34.29743946992827 OK ( 1.50 sec) extrap-4.inp -23.96820620700137 OK ( 1.44 sec) extrap-5.inp -34.29743946992826 OK ( 1.65 sec) extrap-6.inp -34.29743970376204 OK ( 1.69 sec) extrap-7.inp -24.76638357918687 OK ( 1.89 sec) extrap-8.inp -34.29743792263582 OK ( 1.14 sec) extrap-9.inp -34.29743942804507 OK ( 1.70 sec) extrap-10.inp -34.29743946992826 OK ( 1.40 sec) extrap-1-far.inp -34.03789069166126 OK ( 1.27 sec) extrap-2-far.inp -34.03789067208658 OK ( 1.24 sec) extrap-3-far.inp -34.03789067213825 OK ( 1.20 sec) extrap-4-far.inp -34.03789067210305 OK ( 1.14 sec) extrap-5-far.inp -34.03789067213826 OK ( 1.24 sec) extrap-6-far.inp -34.03789055570316 OK ( 1.29 sec) extrap-7-far.inp -34.03789064672532 OK ( 1.41 sec) extrap-8-far.inp -34.03789067213742 OK ( 1.15 sec) extrap-9-far.inp -34.03789088339510 OK ( 1.57 sec) extrap-10-far.inp -34.03789067213825 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-md-extrap (137 of 262) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-lrigpw-2 (150 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134669 OK ( 25.90 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041643 OK ( 13.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ps-implicit-2-3 (139 of 262) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-admm-3 (151 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041135 OK ( 1.51 sec) H2-big-2.inp -27.808422055528276 OK ( 1.52 sec) H2-big-3.inp -27.808586398678827 OK ( 1.26 sec) H2-big-4.inp -27.808505168773827 OK ( 1.49 sec) H2-big-5.inp -18.233645147453597 OK ( 0.71 sec) H2-big-6.inp -18.233645147453597 OK ( 0.67 sec) H2-big-7.inp -27.808422055041142 OK ( 2.71 sec) H2-big-8.inp -27.808422055041135 OK ( 3.04 sec) H2-big-9.inp -27.808395635731475 OK ( 1.58 sec) H2-big-10.inp -27.861568014112745 OK ( 5.42 sec) H2-big-11.inp -27.861588824210187 OK ( 10.59 sec) H2-big-12.inp -27.808422055041142 OK ( 1.24 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.35 sec) H2-big-nimages.inp -27.808422055041149 OK ( 1.51 sec) H2O-32-dftb-ls-2.inp -32.574187281046832 OK ( 0.30 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.10 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dm-ls-scf-1 (135 of 262) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gw-cubic (152 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523581 OK ( 7.00 sec) CH3-BP-NONE_DM.inp -7.36784986947978 OK ( 6.75 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149080 OK ( 7.44 sec) CH4-BP-NONE_DM.inp -8.07630758920523 OK ( 4.11 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364825 OK ( 4.37 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825144 OK ( 3.58 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 4.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-admm-dm (136 of 262) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-double-hybrid-1 (153 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842983 OK ( 3.94 sec) H2O-meta.inp -17.16168353866058 OK ( 4.38 sec) H2O-meta_res0.inp -17.16173774136891 OK ( 2.08 sec) H2O-meta_res1.inp -17.16200759021130 OK ( 1.06 sec) H2O-meta_res2.inp -17.16019189141385 OK ( 2.42 sec) H2O-meta_res3.inp -17.16211383662709 OK ( 2.54 sec) H2O-tpss.inp -34.47564039700951 OK ( 2.08 sec) H2O-tpss_new.inp -34.47564039700951 OK ( 1.71 sec) farming.inp - OK ( 4.87 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 4.00 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.33 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-2-2 (140 of 262) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mp2-4 (154 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.10 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.86 sec) dftd3_t6.inp -84.2986351038 OK ( 3.80 sec) dftd3_t7.inp -84.2986244998 OK ( 3.81 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.75 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.37 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.60 sec) dftd3_t11.inp -84.2986400085 OK ( 4.55 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.47 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.63 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.65 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.62 sec) dftd3_t16.inp -2.42360772710E-02 OK ( 2.56 sec) argon-vdW-DF1.inp -85.04054534692067 OK ( 1.23 sec) argon-vdW-DF2.inp -85.20254545254814 OK ( 1.35 sec) argon-vdW-DF-cx.inp -84.54205188165712 OK ( 1.49 sec) argon-vdW-DF1-C09.inp -84.50117957603224 OK ( 1.39 sec) argon-vdW-DF-optB88.inp -84.83650261177323 OK ( 2.34 sec) argon-vdW-DF-optPBE.inp -84.83934531955796 OK ( 2.46 sec) argon-vdW-DF2-b86r.inp -84.62927314675832 OK ( 1.26 sec) argon-vdW-DF-cx0p.inp -42.30332492815187 OK ( 6.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dft-vdw-corr-2 (130 of 262) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sym-3 (155 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SE/regtest H2O-MNDO.inp -351.41062851273375 OK ( 0.10 sec) c2h4.inp -311.78373390456761 OK ( 0.05 sec) ch2o.inp -475.58698781898755 OK ( 0.09 sec) ch4.inp -180.05471494670991 OK ( 0.05 sec) ch4-restart.inp -180.05471494670991 OK ( 0.02 sec) h2o.inp -348.56201315272017 OK ( 0.23 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.32 sec) h2op.inp -325.35457974557704 OK ( 0.08 sec) hcn.inp -346.49686119222838 OK ( 0.07 sec) hf.inp -499.98506659307873 OK ( 0.27 sec) nh4.inp -256.98965446201555 OK ( 0.18 sec) st.inp -2068.33296099625159 OK ( 0.83 sec) ch4-ot.inp -180.05385433112974 OK ( 0.27 sec) h2o_lsd-ot.inp -348.56201309940349 OK ( 5.19 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509727 OK ( 0.41 sec) NO2-ROKS.inp -746.41195754911644 OK ( 0.58 sec) c2h4_rm1.inp -306.76506723639005 OK ( 0.08 sec) h2op_2.inp -329.25843414657811 OK ( 1.03 sec) h2po4.inp -2630.34613336775783 OK ( 3.75 sec) geom.inp -5484.98115383719505 OK ( 5.75 sec) b2h6_pm6.inp -191.26932146375506 OK ( 0.27 sec) ch2o_pm6.inp -440.23051289700783 OK ( 0.20 sec) hcn_pm6.inp -314.52868313880697 OK ( 0.19 sec) H2O-MNDOD.inp -351.41062850631880 OK ( 0.26 sec) hcl.inp -277.98253318495540 OK ( 0.06 sec) brcl.inp -421.70439235613503 OK ( 0.09 sec) sih_x.inp -96.26092844300443 OK ( 0.06 sec) sih_y.inp -96.26092844300442 OK ( 0.05 sec) tio.inp -349.24954119989434 OK ( 0.15 sec) tio_noheader.inp -349.24954119989434 OK ( 0.09 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.07 sec) H2O-MNDO-si-nc.inp -351.41062851273375 OK ( 0.05 sec) h2o_gks.inp -312.50238362395925 OK ( 0.04 sec) h2o_gks_p.inp -312.50255232278511 OK ( 1.16 sec) h2o_gks_e.inp -312.28506268669565 OK ( 1.02 sec) ice-ewald-mol.inp -2502.02061965270195 OK ( 0.54 sec) ice-ewald-nomol.inp -2502.02061965270195 OK ( 0.63 sec) ice-ewald-r_cut.inp -2502.01852258319241 OK ( 0.60 sec) dimer_atprop.inp -697.08211512093806 OK ( 1.01 sec) h2o_vib.inp 1922.908930 OK ( 3.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SE/regtest (134 of 262) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-6-4 (156 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346208629162 OK ( 8.05 sec) H2O_B2PLYP.inp -76.294872753305512 OK ( 4.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-double-hybrid-1 (153 of 262) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/LIBTEST (157 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.88 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.06 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 9.04 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 6.88 sec) H2Om.inp -75.90112324269239 OK ( 5.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-epr-1 (141 of 262) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/LIBTEST/libvori (158 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223348 OK ( 5.97 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401851 OK ( 2.71 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312666 OK ( 2.79 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702356 OK ( 6.43 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245507863 OK ( 2.30 sec) Li-hybrid-MCY3.inp -7.46323602712915 OK ( 9.40 sec) Ne-hybrid-MCY3.inp -128.86159937475884 OK ( 3.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/LIBTEST/libbqb (159 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137045 OK ( 0.73 sec) C4H10-qmmm-gauss-1.inp -27.99615935897714 OK ( 0.47 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.61 sec) C4H10-qmmm-gauss-3.inp -16.28646466174787 OK ( 1.16 sec) C4H10-qmmm-gauss-4.inp -14.20640099562947 OK ( 1.15 sec) C4H10-qmmm-gauss-5.inp -14.20640099562942 OK ( 1.25 sec) C4H10-qmmm-gauss-6.inp -14.20640099562937 OK ( 1.12 sec) C4H10-qmmm-gauss-7.inp -14.93841856836993 OK ( 0.99 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.60 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.71 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.66 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.63 sec) sio2-qmmm-gauss-1.inp -487.25602648630149 OK ( 1.50 sec) sio2-qmmm-gauss-2.inp -487.31898448582217 OK ( 1.81 sec) sio2-qmmm-gauss-3.inp -488.02714102063828 OK ( 0.88 sec) constr.inp -28.2314151411 OK ( 2.91 sec) C4H10-qmmm-gauss-12.inp -14.20640099562938 OK ( 1.15 sec) constr_hb_mm.inp -30.72831524249527 OK ( 2.02 sec) constr_hb_qm.inp -30.55019251858205 OK ( 2.02 sec) water_3_dist.inp -0.171314409828E+02 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-3 (146 of 262) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-5-vib (160 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.24 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.69 sec) nh3-meta-ref.inp - OK ( 0.41 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 ( 0.70 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.73 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.68 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.82 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.71 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.08 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.08 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.28 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.27 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.22 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.29 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.09 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.32 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.28 sec) loop.inp -0.110975214201E+01 OK ( 0.54 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.16 sec) cyhex.inp 0.334467445119E-01 OK ( 0.17 sec) cycbut.inp 0.146699955633E+00 OK ( 0.18 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.15 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.13 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.11 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.07 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.11 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.09 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.09 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.20 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.42 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.25 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.23 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.18 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.76 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.70 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.17 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.13 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.64 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.76 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.79 sec) nh3-meta-walks_2r.inp 0.146633526495E-01 OK ( 0.59 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.15 sec) lewis.inp -25.423499443424983 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-4 (142 of 262) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hfx-stress (161 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463655 OK ( 8.82 sec) H2O_ADMM_MP2.inp -17.098151921315413 OK ( 11.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mp2-4 (154 of 262) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-admm-1 (162 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.21 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.39 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.20 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.69 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.22 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.31 sec) al2o3.inp -0.281494799779E+03 OK ( 0.94 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.04 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.49 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.55 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.55 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.58 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.23 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.26 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.33 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.97 sec) NaCl.inp -0.754271873807E+02 OK ( 0.56 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.50 sec) water_2_TS.inp -0.0007023080 OK ( 3.05 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.61 sec) argon.inp -0.0001787063 OK ( 2.44 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.41 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.39 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.09 sec) agpt.inp -0.292077327941E+01 OK ( 0.82 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.14 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.02 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-3 (143 of 262) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sym-4 (163 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.13 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 ( 0.14 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.19 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 ( 0.19 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.14 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.10 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 -0.014239528328879 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.14 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.13 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 ( 0.13 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.13 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.11 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-excl-R (145 of 262) done in 46.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.29 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.08 sec) F_2.inp -24.171954774816 OK ( 0.09 sec) F_3.inp -24.171954774816 OK ( 0.08 sec) F_4.inp -23.517790822115 OK ( 0.09 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868869 OK ( 5.67 sec) Ru.inp -15.9518066199 OK ( 2.38 sec) Ru_basis.inp -15.951806619855 OK ( 0.07 sec) Ru_conf.inp -15.9897774741 OK ( 3.53 sec) atom_1.inp -0.462506882641 OK ( 0.07 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 ( 0.06 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.04 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046110 OK ( 0.22 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0631008376 OK ( 0.14 sec) slater_7.inp -2.8616551247 OK ( 0.88 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.24 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751054 OK ( 3.02 sec) C.inp -37.799871796427 OK ( 0.24 sec) C_ADMM.inp -37.758721798836 OK ( 0.25 sec) C_tpss.inp -37.801438870459 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-sym-2 (164 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gapw-3 (165 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.15 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.13 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.12 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.13 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.10 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.15 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.10 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.12 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 ( 0.13 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-excl-G (147 of 262) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sym-5 (166 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664181 OK ( 1.69 sec) c8_broy.inp -43.77621008751638 OK ( 1.86 sec) c8_broy_gop.inp -44.22132785401269 OK ( 3.54 sec) c8_broy_gapw.inp -41.31719460954735 OK ( 3.30 sec) c8_broy_gapw_gop.inp -41.82739236901065 OK ( 6.76 sec) Ne_nlcc_md.inp -70.15254024270341 OK ( 4.23 sec) c8_broy_elpa.inp -43.77621008751552 OK ( 1.80 sec) Ne_GAPW_nlcc_md.inp -70.17028025545592 OK ( 3.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-6-4 (156 of 262) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ri-laplace-mp2 (167 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.05 sec) c_27_CdSb.inp - OK ( 0.06 sec) c_27_Cementite.inp - OK ( 0.12 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.11 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.05 sec) c_27_CuSbS2.inp - OK ( 0.06 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.05 sec) c_27_FeB.inp - OK ( 0.08 sec) c_27_FeS2.inp - OK ( 0.05 sec) c_27_Ga3Pt5.inp - OK ( 0.06 sec) c_27_GeS.inp - OK ( 0.05 sec) c_27_gPu.inp - OK ( 0.04 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.02 sec) c_27_KCNS.inp - OK ( 0.06 sec) c_27_MgB2C2.inp - OK ( 0.14 sec) c_27_MgB4.inp - OK ( 0.09 sec) c_27_MnP.inp - OK ( 0.05 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.05 sec) c_27_PtSn4.inp - OK ( 0.06 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.08 sec) c_27_Sb2S3.inp - OK ( 0.09 sec) c_27_sGa.inp - OK ( 0.04 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.14 sec) c_27_TiS2.inp - OK ( 0.04 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.02 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.07 sec) c_28_CoU.inp - OK ( 0.05 sec) c_28_CuPt.inp - OK ( 0.05 sec) c_28_Ga4Ni.inp - OK ( 0.10 sec) c_28_NH3.inp - OK ( 0.10 sec) c_28_NiSSb.inp - OK ( 0.04 sec) c_29_Al12W.inp - OK ( 0.07 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.24 sec) c_29_SC16.inp - OK ( 0.07 sec) c_29_skutterudite.inp - OK ( 0.07 sec) c_2_aPu.inp - OK ( 0.12 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.22 sec) c_31_AsCu3S4.inp - OK ( 0.04 sec) c_31_C3Pu2.inp - OK ( 0.10 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.16 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.08 sec) c_31_MgSnCu4.inp - OK ( 0.09 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 ( 0.02 sec) c_32_aReO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sym-3 (155 of 262) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sym-1 (168 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198516 OK ( 4.41 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522811 OK ( 4.20 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105874 OK ( 4.45 sec) CH4-BP-CAUCHY.inp -8.07859057522813 OK ( 3.89 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105874 OK ( 4.47 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 4.46 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003342734 OK ( 4.98 sec) admm_dbcsr_thread_dist.inp -217.92583383081299 OK ( 10.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-admm-3 (151 of 262) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-rpa-cubic-scaling (169 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731289060 OK ( 9.87 sec) H2_tz2p_lri_diag.inp -1.05776908393083 OK ( 3.08 sec) H2_tz2p_lri_ot.inp -1.10263848159855 OK ( 2.94 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.49 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.25 sec) O2_debug_ints.inp - OK ( 2.79 sec) H2O_lri_stress.inp -17.14960221355841 OK ( 2.43 sec) H2O_lri_inv_autoselect.inp -17.14529622380755 OK ( 1.07 sec) H2O_lri_shg.inp -10.25090613732516 OK ( 1.53 sec) H2O_lri_molopt.inp -17.16069067868848 OK ( 11.34 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-lrigpw (149 of 262) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-4-3 (170 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/LIBTEST/libvori test_01.inp - OK ( 11.27 sec) test_02.inp - OK ( 20.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/LIBTEST/libvori (158 of 262) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-1-2 (171 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.13 sec) wat_freq_norot.inp 1736.710173 OK ( 0.13 sec) wat_freq_freeze.inp -37.593284 OK ( 0.10 sec) wat_mode_sel.inp - OK ( 0.11 sec) wat_mode_sel_range.inp - OK ( 0.11 sec) wat_md_vib_init.inp 165.643771 OK ( 0.07 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.47 sec) N3dye_geoopt.inp 0.5616272352 OK ( 13.92 sec) N3dye_vib_bfgs.inp 1503.829354 OK ( 3.00 sec) N3dye_vib_bfgs2.inp 1721.151827 OK ( 1.15 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.27 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.03 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.26 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.08 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-5-vib (160 of 262) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-1-3 (172 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gapw-3 CO.inp -113.27555193628886 OK ( 2.72 sec) CO_xastpxhh.inp -103.60211898341032 OK ( 7.28 sec) CO_xastpval.inp -113.27555193676127 OK ( 0.64 sec) CO_xastpxhh_loclist.inp -89.94440214371373 OK ( 1.27 sec) CO_xes_core1homo0.inp -112.77416154443745 OK ( 3.39 sec) CO_xes_core0.5.inp -103.51266887220308 OK ( 6.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gapw-3 (165 of 262) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-rtp-2 (173 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679355E+00 OK ( 11.68 sec) ch3.inp 2.83902800877E+01 OK ( 5.81 sec) ch4-admm.inp -7.10694500365E+00 OK ( 9.32 sec) h2o.inp 1.26297506304E+01 OK ( 4.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hfx-stress (161 of 262) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-6-3 (174 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/LIBTEST/libbqb test_01.inp - OK ( 36.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/LIBTEST/libbqb (159 of 262) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-15 (175 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483260 OK ( 7.38 sec) RI_laplace_MP2_CH3.inp -7.261764758835886 OK ( 7.57 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732494373 OK ( 7.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ri-laplace-mp2 (167 of 262) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hybrid-2 (176 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.06 sec) c_8_Fe2P.inp - OK ( 0.05 sec) c_8_gSe.inp - OK ( 0.04 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.07 sec) c_9_moissanite.inp - OK ( 0.04 sec) c_9_NiS.inp - OK ( 0.04 sec) c_s24_CrCl3.inp - OK ( 0.09 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.03 sec) G_C2v.inp - OK ( 0.01 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 ( 0.01 sec) G_C5h.inp - OK ( 0.02 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 ( 0.01 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.01 sec) G_C8h.inp - OK ( 0.01 sec) G_C8.inp - OK ( 0.01 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.01 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 ( 0.02 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 ( 0.01 sec) G_D7h.inp - OK ( 0.01 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.01 sec) G_Ih.inp - OK ( 0.01 sec) G_I.inp - OK ( 0.06 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.01 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 ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sym-5 (166 of 262) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dm-ls-scf-2 (177 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.04 sec) c_17_rutile.inp - OK ( 0.07 sec) c_17_sCrFe.inp - OK ( 0.20 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.06 sec) c_17_TCC.inp - OK ( 0.06 sec) c_17_ThH2.inp - OK ( 0.05 sec) c_17_V4Zn5.inp - OK ( 0.10 sec) c_17_zircon.inp - OK ( 0.09 sec) c_1_AsKSe2.inp - OK ( 0.05 sec) c_1_FeS2.inp - OK ( 0.05 sec) c_21_bainite.inp - OK ( 0.06 sec) c_21_bquartz.inp - OK ( 0.05 sec) c_21_CrSi2.inp - OK ( 0.05 sec) c_21_Mg2Ni.inp - OK ( 0.08 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 ( 0.03 sec) c_23_calcite.inp - OK ( 0.07 sec) c_23_Fe2P.inp - OK ( 0.06 sec) c_23_KAgCN2.inp - OK ( 0.11 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.07 sec) c_24_AlCCr2.inp - OK ( 0.08 sec) c_24_AlN3Ti4.inp - OK ( 0.09 sec) c_24_AsTi.inp - OK ( 0.05 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.05 sec) c_24_CMo.inp - OK ( 0.10 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.08 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 ( 0.05 sec) c_24_lavesC14.inp - OK ( 0.06 sec) c_24_lavesC36.inp - OK ( 0.12 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.07 sec) c_24_londsalite.inp - OK ( 0.04 sec) c_24_MoS2.inp - OK ( 0.04 sec) c_24_Na3As.inp - OK ( 0.06 sec) c_24_Ni3Sn.inp - OK ( 0.05 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.07 sec) c_24_W2B5.inp - OK ( 0.11 sec) c_25_AgAuSe.inp - OK ( 0.05 sec) c_25_AlPS4.inp - OK ( 0.04 sec) c_25_BaS3.inp - OK ( 0.05 sec) c_27_aIrV.inp - OK ( 0.03 sec) c_27_aNp.inp - OK ( 0.04 sec) c_27_aS.inp - OK ( 0.09 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.24 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sym-2 (164 of 262) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-4-2 (178 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/LIBTEST test_01.inp - OK ( 5.97 sec) test_02.inp - OK ( 1.44 sec) test_pw.inp - OK ( 0.18 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 13.19 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.08 sec) test_cp_fm_gemm_02.inp - OK ( 0.12 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.09 sec) dbcsr_multistack.inp - OK ( 0.27 sec) dbcsr_types.inp - OK ( 0.23 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.36 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.33 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.28 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.29 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.24 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.19 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_io_1.inp - OK ( 0.07 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.53 sec) test_eri_mme_accuracy.inp - OK ( 0.72 sec) test_eri_mme_accuracy_longrange.inp - OK ( 0.93 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.87 sec) test_eri_mme_performance.inp - OK ( 2.01 sec) test_minimax.inp - OK ( 0.67 sec) test_shg_integrals_01.inp - OK ( 2.27 sec) test_shg_integrals_02.inp - OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/LIBTEST (157 of 262) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/DFTB/regtest-nonscc (179 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.24 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.14 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.14 sec) c_32_Ca33Ge.inp - OK ( 0.18 sec) c_32_Ca7Ge.inp - OK ( 0.37 sec) c_32_causterite.inp - OK ( 0.16 sec) c_32_cferrite.inp - OK ( 0.68 sec) c_32_Cr23C6.inp - OK ( 0.52 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.20 sec) c_32_Cu3Au.inp - OK ( 0.04 sec) c_32_diamond.inp - OK ( 0.15 sec) c_32_F3W3C.inp - OK ( 0.34 sec) c_32_fcc.inp - OK ( 0.14 sec) c_32_ferrite.inp - OK ( 0.11 sec) c_32_fluorite.inp - OK ( 0.24 sec) c_32_Ga4Ni3.inp - OK ( 0.32 sec) c_32_hausterite.inp - OK ( 0.17 sec) c_32_Heusler.inp - OK ( 0.31 sec) c_32_hferrite16.inp - OK ( 0.13 sec) c_32_hferrite54.inp - OK ( 0.24 sec) c_32_La2O3.inp - OK ( 0.10 sec) c_32_NaCl.inp - OK ( 0.21 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.25 sec) c_32_Pt3O4.inp - OK ( 0.10 sec) c_32_Sb2Tl7.inp - OK ( 0.15 sec) c_32_Si34.inp - OK ( 0.28 sec) c_32_Si46.inp - OK ( 0.20 sec) c_32_spinel.inp - OK ( 0.30 sec) c_32_UB12.inp - OK ( 0.24 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.02 sec) c_5_AgAuTe4.inp - OK ( 0.04 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.06 sec) c_5_aSe.inp - OK ( 0.20 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.10 sec) c_5_Au5Mn2.inp - OK ( 0.03 sec) c_5_AuTe2.inp - OK ( 0.05 sec) c_5_B2Pd5.inp - OK ( 0.07 sec) c_5_bSe.inp - OK ( 0.07 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.04 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.09 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 ( 0.02 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.30 sec) c_5_PdSn2.inp - OK ( 0.04 sec) c_5_Pu.inp - OK ( 0.06 sec) c_5_ZrO2.inp - OK ( 0.07 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 ( 0.07 sec) c_7_PdAl.inp - OK ( 0.11 sec) c_8_AlF3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sym-4 (163 of 262) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-2 (180 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287978 OK ( 5.79 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287977 OK ( 5.57 sec) CH3-BP-NONE.inp -7.36784986947977 OK ( 5.46 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172732 OK ( 6.67 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702647 OK ( 5.29 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348632 OK ( 8.21 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-admm-1 (162 of 262) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SE/regtest-4 (181 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600848668661 OK ( 11.58 sec) 2H2O_dpa_2.inp -34.38595993192537 OK ( 10.95 sec) 2H2O_dpa_3.inp -34.38555810198319 OK ( 12.37 sec) 2H2O_dpa_4.inp -34.32111657693828 OK ( 8.36 sec) 2H2O_dpa_5.inp -34.38555807377348 OK ( 16.00 sec) 2H2O_dpa_6.inp -34.32111662006435 OK ( 12.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-lrigpw-2 (150 of 262) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nmr-5 (182 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615065 OK ( 1.37 sec) HeH-cdft-newton-fd1.inp -2.432124886157844 OK ( 5.25 sec) HeH-cdft-md-newton-1-1.inp -2.438122049014799 OK ( 2.91 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661478364 OK ( 4.26 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478364 OK ( 4.09 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301772 OK ( 4.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-4-3 (170 of 262) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-shell-pol (183 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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 ( 0.04 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 0.96 sec) c_10_Bi2Te3.inp - OK ( 0.02 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.03 sec) c_10_Fe7W6.inp - OK ( 0.08 sec) c_10_H3Ho.inp - OK ( 0.16 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.07 sec) c_10_Mo2B5.inp - OK ( 0.07 sec) c_10_omega.inp - OK ( 0.03 sec) c_10_WC.inp - OK ( 0.03 sec) c_12_Al2CdS4.inp - OK ( 0.04 sec) c_12_BPO4.inp - OK ( 0.04 sec) c_13_MoNi4.inp - OK ( 0.04 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 ( 0.18 sec) c_14_ST12.inp - OK ( 0.04 sec) c_15_BaS3.inp - OK ( 0.03 sec) c_15_chalcopyrite.inp - OK ( 0.04 sec) c_15_PZT.inp - OK ( 0.03 sec) c_15_stannite.inp - OK ( 0.03 sec) c_17_Al2Cu.inp - OK ( 0.06 sec) c_17_Al3Ti.inp - OK ( 0.05 sec) c_17_Al3Zr.inp - OK ( 0.07 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.09 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.07 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.38 sec) c_17_bBeO.inp - OK ( 0.09 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.05 sec) c_17_bSn.inp - OK ( 0.04 sec) c_17_bU.inp - OK ( 0.09 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 ( 0.03 sec) c_17_HoCoGa5.inp - OK ( 0.04 sec) c_17_In2S3.inp - OK ( 0.15 sec) c_17_In.inp - OK ( 0.04 sec) c_17_Ir3Si.inp - OK ( 0.07 sec) c_17_Mn12Th.inp - OK ( 0.09 sec) c_17_Mn3O4.inp - OK ( 0.09 sec) c_17_MoB.inp - OK ( 0.07 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.05 sec) c_17_NbNi8.inp - OK ( 0.08 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.05 sec) c_17_PPr4.inp - OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sym-1 (168 of 262) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-stress (184 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 5.03 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 4.83 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 5.23 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 6.24 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 9.07 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005361548 OK ( 6.10 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644224589 OK ( 5.36 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 10.13 sec) G0W0_OH_PBE.inp 11.80 OK ( 9.67 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.15 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 10.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gw-cubic (152 of 262) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hirshfeld (185 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137080366 OK ( 4.26 sec) si8_lsd_broy_wc_list.inp 992.1693046749 OK ( 4.45 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824869 OK ( 4.38 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 4.23 sec) c8_kerker.inp -44.11857062837823 OK ( 1.10 sec) c8_pmix.inp -43.56688833744318 OK ( 1.06 sec) c8_pmix_gapw.inp -41.11266625407764 OK ( 1.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QMMM/QS/regtest-image (186 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 0.86 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.57 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.13 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.86 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.76 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.09 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.56 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.86 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.40 sec) H2-rtp-efield.inp -0.82968796540244 OK ( 1.50 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.04 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 2.09 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 1.68 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 0.92 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468738 OK ( 3.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-rtp-2 (173 of 262) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/NEB/regtest-4 (187 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.08 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.16 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 ( 1.12 sec) ethene.inp 0.300193181240E-02 OK ( 0.33 sec) butane.inp 0.465913117368E-01 OK ( 1.10 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.38 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.28 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.58 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.41 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.33 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.34 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.42 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.28 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.17 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.36 sec) h2po4.inp -0.793833783008E+01 OK ( 0.59 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.86 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.86 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.04 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.12 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469678E+03 OK ( 0.13 sec) argon_msst_damped.inp 0.393987889376E+03 OK ( 0.14 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_12-29-43/tests/Fist/regtest-1-2 (171 of 262) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-meta (188 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581143 OK ( 2.84 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728285 OK ( 3.55 sec) CH3-hybrid-handh-lsd.inp -39.50416074421356 OK ( 3.25 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535549 OK ( 3.40 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303202 OK ( 3.34 sec) NE-hybrid-HSE03-lda.inp -128.91384797313992 OK ( 3.35 sec) NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 3.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hybrid-2 (176 of 262) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mp2-2 (189 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.47 sec) HeH-cdft-newton-fd1backward.inp -2.80098998923827 OK ( 1.43 sec) HeH-cdft-newton-fd2.inp -2.71319941548987 OK ( 1.85 sec) HeH-cdft-newton-fd1central.inp -2.76357477569593 OK ( 1.68 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852648824387 OK ( 4.82 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516509 OK ( 1.13 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811929379 OK ( 5.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-4-2 (178 of 262) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ot-refine-2 (190 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 0.39 sec) ace_ala_nme_pm6_01.inp -67.527159993648411 OK ( 1.44 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.61 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.59 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 0.87 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 0.93 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 0.91 sec) ace_ala_nme_pm6_07.inp -67.527154866005048 OK ( 1.71 sec) ace_ala_nme_pm6_08.inp -67.527152248921084 OK ( 1.53 sec) ace_ala_nme_pm6_09.inp -67.527152248921084 OK ( 1.64 sec) ace_ala_nme_pm6_10.inp -67.527164714463197 OK ( 0.93 sec) ace_ala_nme_pm6_11.inp -67.527159837474073 OK ( 0.89 sec) ace_ala_nme_pm6_12.inp -67.527159837474073 OK ( 0.96 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.33 sec) H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 0.40 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-gpw-2-1 (191 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429053749 OK ( 9.39 sec) input_shell.inp -178.836492432611067 OK ( 9.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-shell-pol (183 of 262) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dft-vdw-corr-1 (192 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.34 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.49 sec) H+.inp 0.016349647995117 OK ( 0.48 sec) ef.inp 0.000237442973528 OK ( 0.01 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.28 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.09 sec) multipole_charge.inp -15.287642442896619 OK ( 0.06 sec) multipole_charge_check.inp -15.287641646632457 OK ( 0.05 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 ( 0.01 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.25 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 2.00 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.07 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 3.48 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 1.08 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.99 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 6.10 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105072 OK ( 4.27 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.19 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 2.27 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-1-3 (172 of 262) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/DFTB/regtest (193 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SE/regtest-4 4ring1.inp -596.99320517230592 OK ( 2.03 sec) 4ring2.inp -596.99253753724554 OK ( 2.19 sec) 5ring1.inp -747.21035426294350 OK ( 2.11 sec) 5ring2.inp -747.21035426294395 OK ( 1.68 sec) 5ring3.inp -747.20965558444198 OK ( 2.05 sec) 6ring1.inp -896.90110401255049 OK ( 1.76 sec) 6ring2.inp -896.90118006227090 OK ( 1.96 sec) 6ring3.inp -896.90058084917644 OK ( 2.12 sec) 6ring4.inp -896.90057395779195 OK ( 2.12 sec) 6ring5.inp -896.90289382793992 OK ( 2.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QMMM/xTB/regtest (194 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.07 sec) ch2o-2.inp -5.82159061359820 OK ( 0.12 sec) ch2o-3.inp -5.81373413468792 OK ( 0.15 sec) ch2o-r.inp -5.81373413468792 OK ( 0.11 sec) h2-1.inp -0.70875565358819 OK ( 0.02 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.11 sec) h2o-32_1.inp -131.08636939008767 OK ( 0.73 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.63 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.48 sec) h2o-32_4.inp -131.07520911521169 OK ( 2.51 sec) MoS.inp -2.99616182900092 OK ( 0.44 sec) n2.inp -4.86560729572791 OK ( 0.62 sec) s2.inp -4.83731808711857 OK ( 0.16 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.06 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.42 sec) h2o-32_atprop.inp -131.08636939008767 OK ( 0.75 sec) co2_1.inp -8.55586246566686 OK ( 0.05 sec) co2_2.inp -8.55586246566686 OK ( 0.04 sec) co2_3.inp -8.55586246566686 OK ( 0.06 sec) si_kp1.inp -10.06358203475393 OK ( 0.71 sec) si_kp2.inp - OK ( 8.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/DFTB/regtest-nonscc (179 of 262) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-9 (195 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.28 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.46 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.61 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 6.30 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 6.04 sec) o2-gapw-uks-4.inp 0.766189E+03 OK ( 3.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nmr-5 (182 of 262) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-gapw (196 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.37 sec) htest_2.inp -17.14603641519601 OK ( 0.40 sec) htest_3.inp -17.14603641519600 OK ( 0.39 sec) htest_4.inp -17.14603641519600 OK ( 0.34 sec) htest_5.inp -17.14603641519600 OK ( 0.40 sec) htest_6.inp -17.14603641519601 OK ( 0.45 sec) htest_7.inp -17.13771713041178 OK ( 0.39 sec) htest_8.inp -17.13771713041177 OK ( 0.40 sec) htest_9.inp -17.13771713041177 OK ( 0.57 sec) hlsd_1.inp -16.81101156813313 OK ( 0.61 sec) hlsd_2.inp -16.81101156813313 OK ( 0.90 sec) hlsd_3.inp -16.81101156813313 OK ( 0.77 sec) hlsd_4.inp -16.81101156813313 OK ( 0.80 sec) hlsd_5.inp -16.81101156813313 OK ( 0.87 sec) hlsd_6.inp -16.80070757658133 OK ( 0.69 sec) hlsd_7.inp -16.80070757658133 OK ( 0.82 sec) hlsd_8.inp -16.80070757658132 OK ( 1.10 sec) hlsd_9.inp -16.80070757658132 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-cdft-4-1 (197 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.41 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.41 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.36 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.34 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.37 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.37 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.36 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.37 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452884E-02 OK ( 7.05 sec) mtd_test0_hill.inp -0.827793953457E-02 OK ( 7.16 sec) mtd_test0_cuthill.inp -0.876148635086E-02 OK ( 6.86 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 6.85 sec) mtd_test0_cuthillslow.inp -0.980794744894E-02 OK ( 7.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-15 (175 of 262) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-4 (198 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.33 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.41 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.34 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.10 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.12 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.10 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.10 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.11 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.31 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.12 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.64 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.15 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.12 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.31 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.74 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.59 sec) sod.inp 0.119421504330E+02 OK ( 0.15 sec) sod2.inp 0.119421504330E+02 OK ( 0.21 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.05 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.03 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.32 sec) H2O-ST_debug.inp 0.000001983329 OK ( 3.91 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.28 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.29 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.94 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.10 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-2 (180 of 262) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-1-1 (199 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976297 OK ( 4.34 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976297 OK ( 5.21 sec) Cu-H2-qmmm-image-2.inp -1.15440438005054 OK ( 4.86 sec) Cu-H2-qmmm-image-3.inp -1.11673069976316 OK ( 7.85 sec) Cu-H2-qmmm-image-4.inp -1.11520145054562 OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-image (186 of 262) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-chi-1 (200 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 18.00 sec) acid_water_meta.inp -79.84585655596868 OK ( 3.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/Fist/regtest-14 (201 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669216 OK ( 0.30 sec) h2o_ot_chol_diis_1.inp -17.13847256795214 OK ( 0.27 sec) h2o_ot_lwdn_1.inp -17.09607220197871 OK ( 0.22 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601361 OK ( 0.34 sec) o2_ot_chol_1.inp -31.70785812512629 OK ( 0.44 sec) o2_ot_chol_diis_1.inp -31.82229826058807 OK ( 0.51 sec) o2_ot_lwdn_1.inp -31.70373819277469 OK ( 0.44 sec) o2_ot_lwdn_diis_1.inp -31.81621403029271 OK ( 0.43 sec) h2o_ot_precond_2.inp -15.99989407904090 OK ( 0.12 sec) h2o_ot_precond_3.inp -15.99989407904090 OK ( 0.14 sec) h2o_ot_precond_5.inp -15.99918948167220 OK ( 0.19 sec) h2o_ot_precond_6.inp -15.99918948167220 OK ( 0.16 sec) h2o_ot_precond_7.inp -15.97103079420189 OK ( 0.22 sec) h2o_ot_precond_8.inp -15.97103079420189 OK ( 0.14 sec) h2o_ot_precond_10.inp -16.03148125390909 OK ( 0.23 sec) h2o_ot_precond_11.inp -16.03148125390909 OK ( 0.16 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.21 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.20 sec) no_ot_precond_5.inp -24.52785846600640 OK ( 0.22 sec) no_ot_precond_6.inp -24.52785846600640 OK ( 0.33 sec) no_ot_precond_7.inp -24.50843741735971 OK ( 0.28 sec) no_ot_precond_8.inp -24.50843741735971 OK ( 0.30 sec) no_ot_precond_10.inp -24.51330398781535 OK ( 0.22 sec) no_ot_precond_11.inp -24.51330398781535 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/Fist/regtest-10 (202 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260898 OK ( 3.44 sec) 2gly_IT-NEB-CV.inp -1.78745287529818 OK ( 5.31 sec) 2gly_IT-NEB-CV-res.inp -1.79824935512093 OK ( 2.07 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294853221 OK ( 8.53 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84452914035171 OK ( 7.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-ot-refine (203 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 5.83 sec) H2-vib_tc.inp -5.75148845 OK ( 5.55 sec) H2O-2.inp -17.14619644944913 OK ( 0.78 sec) H2O-3.inp -17.14553123442895 OK ( 0.89 sec) H2O-4.inp -17.14677584577025 OK ( 0.84 sec) ZrO.inp -62.20561057734395 OK ( 0.49 sec) Ar-12.inp -21.04251999575908 OK ( 0.75 sec) Ar-13.inp -21.12624107439710 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-2-1 (191 of 262) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-1 (204 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482489 OK ( 12.52 sec) H2O-02.inp -17.157097357547666 OK ( 12.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mp2-2 (189 of 262) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/SE/regtest_2 (205 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.12 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.10 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.10 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.08 sec) epc_1.inp -4.07357205844602 OK ( 0.14 sec) epc_2.inp -4.07355023693330 OK ( 0.09 sec) epc_3.inp -4.10500910796088 OK ( 0.17 sec) epc_4.inp -4.07358020377115 OK ( 0.15 sec) fdeb_1.inp - OK ( 1.22 sec) fdeb_2.inp - OK ( 1.34 sec) fdeb_3.inp - OK ( 0.88 sec) fdeb_4.inp - OK ( 1.39 sec) fdeb_5.inp - OK ( 0.95 sec) fdeb_6.inp - OK ( 1.28 sec) fdeb_7.inp - OK ( 1.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-mp2-1 (206 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.21 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.18 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.18 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.20 sec) epc_1.inp -5.77019903377017 OK ( 0.25 sec) epc_2.inp -5.77017237051011 OK ( 0.28 sec) epc_3.inp -5.77019903377017 OK ( 0.22 sec) epc_4.inp -5.77021119370205 OK ( 0.38 sec) fdeb_1.inp - OK ( 1.44 sec) fdeb_2.inp - OK ( 1.24 sec) fdeb_3.inp - OK ( 1.01 sec) fdeb_4.inp - OK ( 1.50 sec) fdeb_5.inp - OK ( 0.84 sec) fdeb_6.inp - OK ( 1.43 sec) fdeb_7.inp - OK ( 1.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/xTB/regtest (194 of 262) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gapw-2 (207 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728144 OK ( 1.96 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.42 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475010 OK ( 6.57 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 5.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-gapw (196 of 262) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-2-erf (208 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.58 sec) HeH-cdft-secant.inp -2.43380161366974 OK ( 2.30 sec) HeH-cdft-broyden-bt1.inp -2.43247404298199 OK ( 3.71 sec) HeH-cdft-broyden-bt2.inp -2.43226496743118 OK ( 3.57 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788891769 OK ( 2.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-4-1 (197 of 262) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-md-lgvregion (209 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10530459905861 OK ( 8.23 sec) C2H4_GRRM.inp -13.92453880694745 OK ( 0.33 sec) h2o_GRRM.inp 1465.675518 OK ( 3.51 sec) C2H4_frozen_GRRM.inp -13.92453880694745 OK ( 0.28 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.30 sec) C2H4_SCINE.inp -13.13721155240723 OK ( 0.47 sec) h2o_SCINE.inp 1465.675518 OK ( 3.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gpw-9 (195 of 262) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-2-swave (210 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052111491 OK ( 2.43 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.18 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.07 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.07 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.98 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.40 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.18 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.38 sec) dftd3src1.inp -0.02610167828267 OK ( 5.89 sec) dftd3src2.inp -0.01190472610032 OK ( 9.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dft-vdw-corr-1 (192 of 262) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-8 (211 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.37 sec) crys_per_qmmm_anal.inp -0.03306937253921 OK ( 2.38 sec) crys_per_qmmm_spln.inp -0.03306936689224 OK ( 2.22 sec) crys_per_qmmm_none.inp -0.08375440741161 OK ( 1.54 sec) acn-qmmm-re.inp -14.78512402427980 OK ( 0.57 sec) acn-conn-1.inp -291.88277950558597 OK ( 2.57 sec) wat_nacl.inp -16.691503876246991 OK ( 2.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-4 (198 of 262) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-2 (212 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316858E-02 OK ( 2.58 sec) LiH-stress-lda-uks.inp -5.41331233590E-02 OK ( 3.41 sec) LiH-stress-pbe-rks.inp 3.10592428841E-01 OK ( 3.74 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 6.14 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 2.81 sec) SiC-stress-tpss.inp 1.33145056109E+00 OK ( 18.88 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 6.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-stress (184 of 262) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-almo-eda (213 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.24 sec) pot_input.inp 0.427871243040E-01 OK ( 0.07 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.07 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.07 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.06 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.06 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.06 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.08 sec) gmax.inp -0.108299222629E+01 OK ( 0.12 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.12 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.17 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.06 sec) argon.inp -0.211229963864E+00 OK ( 0.97 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.86 sec) water_1.inp 0.374760458659E-02 OK ( 1.12 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.13 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.15 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.13 sec) water_2.inp 0.268336530288E-02 OK ( 0.75 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-1-1 (199 of 262) done in 21.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668718 OK ( 1.79 sec) water-cdft-1.inp 7.980507208154 OK ( 0.43 sec) water-cdft-2.inp 7.980507208154 OK ( 0.40 sec) water-cdft-3.inp 7.980507208154 OK ( 0.57 sec) water-cdft-4.inp 7.980507208154 OK ( 0.34 sec) water-cdft-5.inp 7.980507208154 OK ( 0.36 sec) water-cdft-6.inp 7.980507208154 OK ( 0.40 sec) water-cdft-9.inp 9.993315307080 OK ( 4.63 sec) water-cdft-7.inp 7.895327942825 OK ( 0.38 sec) water-cdft-8.inp 7.980463707323 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/Fist/regtest-gauss (214 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SE/regtest-3-3 (215 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.92 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.90 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 6.03 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 5.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-chi-1 (200 of 262) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-epr-2 (216 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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 ( 0.84 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.75 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.72 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.55 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.74 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.61 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.73 sec) Si_tersoff_qmmm.inp -3418.06809308936499 OK ( 5.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-ot-1-vib (217 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 1.21 sec) NO2-ROKS.inp -203.77833570926879 OK ( 2.37 sec) C-levelshift.inp -37.44694658478254 OK ( 1.34 sec) H2-pbe-restart-run.inp -0.60698327541570 OK ( 3.86 sec) H2-pbe-restart-rerun.inp -0.60698327541576 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-gapw-2 (207 of 262) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.94 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.13 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.91 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.13 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.99 sec) water_mm3.inp 0.003534941656640 OK ( 0.04 sec) lamol.inp 0.808816509404E+00 OK ( 1.83 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.02 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.03 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.03 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 ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.02 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-14 (201 of 262) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-all-electron (218 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hybrid-1 (219 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 0.79 sec) h2o_ot_refine_2.inp -17.09533893327906 OK ( 0.89 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 0.92 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 0.87 sec) o2_ot_refine_1.inp -31.50322326962599 OK ( 1.32 sec) o2_ot_refine_2.inp -31.29867256671334 OK ( 1.26 sec) o2_ot_refine_diis_1.inp -31.68975974949757 OK ( 1.67 sec) o2_ot_refine_diis_2.inp -31.26277230138911 OK ( 1.56 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.40 sec) o2_ot_refine_roks.inp -31.23722653728791 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ot-refine (203 of 262) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/FARMING/regtest-1 (220 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012353 OK ( 6.41 sec) Li.inp -7.442887463667677 OK ( 8.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mp2-1 (206 of 262) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/FE/regtest-1 (221 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.13 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.18 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.16 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.19 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.19 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.14 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.59 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.66 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.52 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.62 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.19 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.49 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.38 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.26 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.83 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.87 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/Fist/regtest-9 (222 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029996 OK ( 1.30 sec) langevin_regions-2.inp -34.29678091854694 OK ( 1.35 sec) langevin_regions-3.inp -34.28350497029997 OK ( 1.23 sec) langevin_regions-4.inp -34.28727330165907 OK ( 1.29 sec) langevin_regions-5.inp -34.36743843099325 OK ( 1.88 sec) langevin_regions-6.inp -34.36335813030995 OK ( 1.89 sec) langevin_regions-7.inp -34.37404120268137 OK ( 1.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-md-lgvregion (209 of 262) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ot-refine-3 (223 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.60 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.43 sec) H-noconstraint.inp -0.45734465780296 OK ( 0.44 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.31 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.45 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.33 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.51 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.55 sec) HeH-cdft-5.inp 0.1451730892935 OK ( 0.69 sec) HeH-cdft-6.inp 0.1451730892935 OK ( 0.70 sec) HeH-cdft-7.inp 0.1451730892935 OK ( 0.75 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.29 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-2 (212 of 262) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-11 (224 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073058509 OK ( 10.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-as (225 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130710 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329913 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.23 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 ( 0.35 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301943 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991168 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974591 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532483 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491837 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 0.61 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.68 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799582 OK ( 5.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-rtp-1 (226 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.04 sec) G87_2.inp -0.145433971013E+01 OK ( 2.94 sec) G96.inp -0.136974966200E+01 OK ( 2.92 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.90 sec) water.inp -0.217671791223E-04 OK ( 1.06 sec) water_vel.inp 0.326955141887E-03 OK ( 1.02 sec) water_2.inp 0.210987116850E-02 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-8 (211 of 262) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-13 (227 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796693 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196072 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633919 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178601 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126082 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165068 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555362 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093564 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139048 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 2.06 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146547 OK ( 2.21 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382167 OK ( 1.86 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 2.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-nmr-3 (228 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/Fist/regtest-gauss (214 of 262) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/NEB/regtest-2 (229 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.54 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.54 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-all-electron (218 of 262) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-3-1 (230 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.38 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.21 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-epr-2 (216 of 262) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088572 OK ( 2.47 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104153 OK ( 2.71 sec) H2O-hybrid-pbe0.inp -76.31995335312662 OK ( 2.87 sec) H2O-hybrid-b3lyp.inp -76.37338940401851 OK ( 2.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-mom-1 (231 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.99 sec) farming-2.inp - OK ( 1.10 sec) farming-3.inp - OK ( 1.04 sec) farming-4.inp - OK ( 0.97 sec) farming-5.inp - OK ( 0.97 sec) farming-6.inp - OK ( 0.83 sec) farming-7.inp - OK ( 1.01 sec) farming-8.inp - OK ( 1.01 sec) farming-9.inp - OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/FARMING/regtest-1 (220 of 262) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/NEB/regtest-1 (232 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-pao-3 (233 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880883 OK ( 1.80 sec) wfn_ex2.inp -636.12635360967965 OK ( 1.60 sec) wfn_ex3.inp -636.12635356502801 OK ( 1.92 sec) wfn_ex4.inp -636.12635359101080 OK ( 1.83 sec) H2O-4.inp -636.04298707893042 OK ( 3.29 sec) LiH.inp 1.04528094398E+01 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SE/regtest-3-3 (215 of 262) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/optimize_input/regtest-1 (234 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.51 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.44 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.32 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.35 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.30 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.39 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_12-29-43/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_12-29-43/tests/QS/regtest-spin-spin-1 (235 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 0.43 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683763 OK ( 0.47 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232897 OK ( 0.72 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232896 OK ( 0.65 sec) h2o_ot_refine_3.inp -17.08884672065213 OK ( 0.28 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.30 sec) o2_ot_refine_3.inp -31.60858514413052 OK ( 0.45 sec) o2_ot_refine_4.inp -31.58768162895351 OK ( 0.38 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.17 sec) h2o_ot_precond_2.inp -16.06790080254975 OK ( 0.16 sec) h2o_ot_precond_3.inp -16.02559849783371 OK ( 0.18 sec) h2o_ot_precond_4.inp -15.85782186391533 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ot-refine-3 (223 of 262) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-properties/resp (236 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.05 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.64 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-nmr-2 (237 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.09 sec) driver.inp 0.1072347063760515E+03 OK ( 0.38 sec) driver-restart.inp 0.1076965059321603E+03 OK ( 0.77 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/SE/regtest-3-1 (238 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.23 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.25 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 ( 0.26 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.30 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 ( 0.35 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.26 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.26 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_12-29-43/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_12-29-43/tests/Fist/regtest-field (239 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.73 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.52 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.55 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.49 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/FE/regtest-3 (240 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775224 OK ( 1.27 sec) 2gly_CI-NEB.inp -0.18925537289842 OK ( 1.38 sec) 2gly_EB-NEB.inp 49.32408422891187 OK ( 1.10 sec) 2gly_IT-NEB.inp 0.38518828458657 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-optbas (241 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.54 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.68 sec) H2-rtp.inp -0.90223968349591 OK ( 1.00 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.20 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.86 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-linearscaling (242 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-field efield.inp - OK ( 0.18 sec) dfield.inp - OK ( 0.10 sec) efield_md.inp 0.374760458659E-02 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-field (239 of 262) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SWARM/regtest-glbopt-1 (243 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.81 sec) ch4-gapw-issc-2.inp 0.1124123675279363E+01 OK ( 0.79 sec) no-gapw-issc-1.inp 0.2411285287381644E+03 OK ( 0.99 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.40 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.85 sec) he-polar-1.inp 0.136258E+02 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-spin-spin-1 (235 of 262) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/TAMC/regtest (244 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-as h2o.inp -17.12434837130650 OK ( 1.88 sec) be.inp -14.49107600944330 OK ( 9.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-as (225 of 262) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.34 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.15 sec) H2.inp -0.037305167769230 OK ( 0.14 sec) H2O-MNDO.inp -12.913048351744983 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SE/regtest-3-1 (238 of 262) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS (245 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/NEB/regtest-3 (246 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.48 sec) HeH-cdft-state-1.inp 0.048406444567 OK ( 2.15 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.19 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574864 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-cdft-3-1 (230 of 262) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-lsroks (247 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.45 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.42 sec) vib-mixed.inp 2160.693948 OK ( 3.08 sec) dip-mixed.inp -17.248506334913024 OK ( 0.79 sec) vib-int-mixed.inp 2284.489403 OK ( 12.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ot-1-vib (217 of 262) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-lrigpw (248 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.13 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.75 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nmr-3 (228 of 262) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/FE/regtest-2 (249 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 0.77 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 0.70 sec) h2o_pbe_mom_s2.inp -16.85959056543649 OK ( 0.80 sec) h2o_pbe_mom_s3.inp -16.81975343065703 OK ( 0.70 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 0.93 sec) h2o_pbe_mom_t2.inp -16.87080862224982 OK ( 0.71 sec) h2o_pbe_mom_t3.inp -16.82720533371020 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-fftw (250 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.45 sec) CH3OH_periodic.inp 2.456029 OK ( 0.51 sec) graphite.inp -1.073313 OK ( 1.20 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.42 sec) graphite_REPEAT.inp 0.006058 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-properties/resp (236 of 262) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/ATOM/regtest-libxc (251 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 6.78 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.07 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.05 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-13 (227 of 262) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sto (252 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664307 OK ( 0.70 sec) 2gly_IT-NEB-res.inp 0.38518828458657 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/NEB/regtest-3 (246 of 262) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ri-laplace-mp2-cubic (253 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026098376 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QMMM/QS/regtest-lrigpw (248 of 262) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.50 sec) w3-filter.inp -51.14051793253211 OK ( 0.90 sec) w3-filter-2.inp -78.30555080313516 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-linearscaling (242 of 262) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dm-ls-scf-4 (254 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-almo-trustr (255 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-lsroks O2.inp -31.43642997434281 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-lsroks (247 of 262) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-fftw H2-big-1.inp -28.149134408985859 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-fftw (250 of 262) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.04 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-nlmo (256 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604437 OK ( 1.37 sec) 2gly_DIIS-NEB.inp -2.62726002522032 OK ( 1.57 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460282 OK ( 1.17 sec) 2gly_DIIS-SD-2.inp -1.06490775790880 OK ( 1.52 sec) 2gly_DIIS-DNEB.inp -1.91989337360346 OK ( 1.62 sec) 2gly_DIIS-SM.inp 1.75820641299355 OK ( 1.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/NEB/regtest-2 (229 of 262) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hfx-ri (257 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-gal19 (258 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/NNP/regtest-1 (259 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.32 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.27 sec) LJ10_mincrawl_1.inp -0.28421910E-01 OK ( 1.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/SWARM/regtest-glbopt-1 (243 of 262) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-as-1 (260 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.46 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/FE/regtest-3 (240 of 262) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/FE/regtest-2 (249 of 262) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171413 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-gal19 (258 of 262) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/TAMC/regtest dimer.inp -31.336010767380866 OK ( 4.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/TAMC/regtest (244 of 262) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-spgr (261 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845324 OK ( 1.11 sec) opt-1.inp -.46916008E+03 OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-optbas (241 of 262) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-spgr (262 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sto H2O_t1.inp -75.65968909944131 OK ( 3.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-sto (252 of 262) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.07 sec) zro_print_atoms.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/Fist/regtest-spgr (262 of 262) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 8.49 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nmr-2 (237 of 262) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS C.inp -5.33863059845550 OK ( 6.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS (245 of 262) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-spgr copper.inp 225 OK ( 1.29 sec) quartz.inp 154 OK ( 1.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-spgr (261 of 262) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586602 OK ( 8.47 sec) Si-nlmos.inp 118.5296581662 OK ( 6.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-nlmo (256 of 262) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705912356 OK ( 0.75 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912356 OK ( 0.88 sec) H2O-dft-ls-PROOT3.inp -17.031737715859990 OK ( 0.77 sec) H2O-dft-ls-PROOT4.inp -17.031737702677933 OK ( 0.71 sec) H2O-dft-ls-PROOT5.inp -17.031737600352219 OK ( 0.58 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156235 OK ( 0.62 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156235 OK ( 0.59 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156235 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156161 OK ( 0.70 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162673 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912356 OK ( 0.60 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912356 OK ( 0.60 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156235 OK ( 0.57 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156235 OK ( 0.66 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706156232 OK ( 0.59 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706156235 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-dm-ls-scf-4 (254 of 262) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720121 OK ( 7.86 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944023 OK ( 7.62 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944017 OK ( 7.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/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_12-29-43/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846595306 OK ( 5.12 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104840161033 OK ( 5.20 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932268144 OK ( 3.36 sec) Cubic_RPA_CH3.inp -7.414901056475020 OK ( 6.29 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386950438 OK ( 4.54 sec) RPA_kpoints_H2O.inp -17.384612021186566 OK ( 34.37 sec) RPA_kpoints_H2O_batched.inp -17.384612021323566 OK ( 67.96 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519573 OK ( 8.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-rpa-cubic-scaling (169 of 262) done in 140.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725784448 OK ( 7.13 sec) FHchain-dogleg.inp -99.282984855903337 OK ( 18.80 sec) water-ionic-md-cauchy.inp -33.942337065602480 OK ( 2.87 sec) ice-block-diag-trustr.inp -137.557304501045138 OK ( 10.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-almo-trustr (255 of 262) done in 42.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 5.49 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.27 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 4.74 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 26.24 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 4.54 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 4.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/NNP/regtest-1 (259 of 262) done in 50.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524359903 OK ( 4.28 sec) H2O-hfx-identity.inp -75.70775582867196 OK ( 2.83 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303451690 OK ( 11.17 sec) H2O-hybrid-b3lyp.inp -76.15358900493787 OK ( 0.86 sec) CH-hfx-ri-mo.inp -37.91967383839852 OK ( 0.62 sec) CH-hfx-ri-rho.inp -38.26006228356425 OK ( 5.60 sec) CH3-ADMM.inp -7.36918928538422 OK ( 3.64 sec) CH3-hfx-converged.inp -7.21317273070833 OK ( 13.69 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949221485 OK ( 21.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-hfx-ri (257 of 262) done in 68.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947358 OK ( 3.35 sec) h2_gapw_2-2.inp 4.08762365 OK ( 2.88 sec) h2_gapw_2-3.inp -1.12703481947359 OK ( 2.93 sec) h2_gapw_2-3.inp 6.34129968 OK ( 3.06 sec) h2_gapw_2-4.inp -1.12703481947359 OK ( 3.39 sec) h2_gapw_2-4.inp 10.57997133 OK ( 3.31 sec) h2_gapw_pp_2-2.inp -1.12609343153656 OK ( 2.65 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 2.46 sec) h2_gapw_pp_2-3.inp -1.12609343153656 OK ( 2.65 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 2.70 sec) h2_gapw_pp_2-4.inp -1.12609343153656 OK ( 3.20 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 3.20 sec) h2_gpw_pp_2-2.inp -1.12622646044782 OK ( 2.25 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 2.19 sec) h2_gpw_pp_2-3.inp -1.12622646044782 OK ( 2.35 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 2.39 sec) h2_gpw_pp_2-4.inp -1.12622646044782 OK ( 2.72 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 2.88 sec) h2o_gapw_2-2.inp -76.01197041050618 OK ( 3.13 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 3.09 sec) ch2_gapw_2-3.inp -38.91914381184160 OK ( 5.36 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 5.31 sec) ch2_gapw_pp_2-3.inp -6.51646227467092 OK ( 5.42 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 5.42 sec) ch2_gpw_pp_2-3.inp -6.51682932586246 OK ( 5.08 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 5.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/tests/QS/regtest-as-1 (260 of 262) done in 99.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-04-21_12-29-43 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=98.34, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=36.0248, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=21.76719999999994, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=13.97, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=9.262000000000002, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.062000000000003, 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; 16min Status: OK -------------------------------------------------------------------------- Regtest took 951.00 seconds. -------------------------------------------------------------------------- Wed Apr 21 12:45:33 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-04-21 12:45:33+00:00