StartDate: 2020-02-19 19:03:50+00:00 CpuId: 32x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: 26675c831e1a8448c8cd6ab0d75aa144c42e8967 CommitTime: 2020-02-19 14:47:33 +0100 CommitAuthor: Ole Schütt CommitSubject: docker: Set OMP_NUM_THREADS in i-PI test Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-ssmp... image not found. #################### Building Image cp2k-ssmp #################### Dockerfile: /tools/docker/Dockerfile.test_ssmp Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-mpich-arch-132:gittree-d3691ee-buildargs-68b329d Sending build context to Docker daemon 74.24kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 2d9cade4039a Step 3/9 : WORKDIR /workspace ---> Running in 7d637d11cb02 Removing intermediate container 7d637d11cb02 ---> 4fb018e721ce Step 4/9 : COPY ./scripts/install_basics.sh . ---> f7ff352dd88b Step 5/9 : RUN ./install_basics.sh ---> Running in 6d4504d8b413 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 ... 13917 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-11_amd64.deb ... Unpacking libpopt0:amd64 (1.16-11) ... Selecting previously unselected package locales. Preparing to unpack .../locales_2.27-3ubuntu1_all.deb ... Unpacking locales (2.27-3ubuntu1) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.2-2.1ubuntu1_amd64.deb ... Unpacking rsync (3.1.2-2.1ubuntu1) ... Setting up libpopt0:amd64 (1.16-11) ... Setting up rsync (3.1.2-2.1ubuntu1) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of restart. Setting up locales (2.27-3ubuntu1) ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline Generating locales (this might take a while)... Generation complete. Processing triggers for libc-bin (2.27-3ubuntu1) ... Generating locales (this might take a while)... en_US.UTF-8... done Generation complete. Removing intermediate container 6d4504d8b413 ---> 8707945e967d Step 6/9 : COPY ./scripts/install_regtest.sh . ---> 4e92a86663bd Step 7/9 : RUN ./install_regtest.sh local ssmp ---> Running in 2bf7259cd4c0 './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.popt' -> '/opt/cp2k-toolchain/install/arch/local.popt' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.sopt' -> '/opt/cp2k-toolchain/install/arch/local.sopt' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_coverage.sdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.sdbg' './local_valgrind.popt' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.popt' './local_valgrind.sopt' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.sopt' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Trying to run regtests which lack reference values... done. Removing intermediate container 2bf7259cd4c0 ---> 021512b204fa Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 737f569c905b Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"] ---> Running in 849f07583afb Removing intermediate container 849f07583afb ---> da891722d337 Successfully built da891722d337 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-ssmp-arch-132:gittree-6fc539c-buildargs-93a4719 Pushing image cp2k-ssmp... done. #################### Running Image cp2k-ssmp #################### ========== Fetching Git Commit ========== CommitSHA: 26675c831e1a8448c8cd6ab0d75aa144c42e8967 CommitTime: 2020-02-19 14:47:33 +0100 CommitAuthor: Ole Schütt CommitSubject: docker: Set OMP_NUM_THREADS in i-PI test ========== Running Test ========== ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/ssmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version ssmp -cp2kdir ../../../ *************************** testing started ****************************** started on Wed Feb 19 19:19:59 UTC 2020 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59 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 --------------------------- GIT ------------------------------------------ CommitSHA: 26675c831e1a8448c8cd6ab0d75aa144c42e8967 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 679566c6a4b67d5484aafe2accd513b8bd9eacd8 Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 63b74ea040356b22c545a7e76e4c29f7079a0f9a Commmit SHA of submodule in exts/dbcsr: 68b4e4889133aaa46a62b19cf6dc083bac5acf92 CommitTime: 2020-02-19 14:47:33 +0100 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: docker: Set OMP_NUM_THREADS in i-PI test --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 65536 65536 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115610 115610 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = /opt/cp2k-toolchain/install/gcc-9.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-9.2.0/bin/g++ AR = ar -r FC = /opt/cp2k-toolchain/install/gcc-9.2.0/bin/gfortran LD = /opt/cp2k-toolchain/install/gcc-9.2.0/bin/gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__PLUMED2 -D__SPGLIB # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openblas-0.3.7/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.14/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' -std=c99 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openblas-0.3.7/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.14/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openblas-0.3.7/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.7/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.14/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.14/lib' -L'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -L'/opt/cp2k-toolchain/install/plumed-2.5.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.5.2/lib' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib' LIBS = -lsymspg -lplumed -ldl -lstdc++ -lz -ldl -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas_omp -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== /opt/cp2k-toolchain/install/gcc-9.2.0/bin/gfortran --version GNU Fortran (GCC) 9.2.0 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) =========== /opt/cp2k-toolchain/install/gcc-9.2.0/bin/gcc --version gcc (GCC) 9.2.0 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) 2.30 Copyright (C) 2018 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (ssmp) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (ssmp) ========= /usr/bin/env python --version Python 2.7.17 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc2 (Development Version) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=ssmp (make output is written to /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/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 (0x00007ffcc6148000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f4e54a18000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumed.so (0x00007f4e54811000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f4e5460d000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libstdc++.so.6 (0x00007f4e5422e000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f4e54011000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f4e53df2000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f4e539cf000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f4e537c8000) libopenblas_omp.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.7/lib/libopenblas_omp.so.0 (0x00007f4e52a4a000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgfortran.so.5 (0x00007f4e525ba000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f4e5221c000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgomp.so.1 (0x00007f4e51fe6000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgcc_s.so.1 (0x00007f4e51dce000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libquadmath.so.0 (0x00007f4e51b87000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f4e51796000) /lib64/ld-linux-x86-64.so.2 (0x00007f4e54c62000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumedKernel.so (0x00007f4e50dc1000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007f4e50b9e000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007f4e5068b000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f4e50483000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc quip smm_dnn smm xsmm plumed2 spglib Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QMMM/QS/regtest-cdft : missing required feature : parallel Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-cdft-3 : missing required feature : parallel Skipping QS/regtest-cdft-3 : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-rma-3D : missing required feature : mpi3 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping QS/regtest-rpa-cubic-scaling : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping QS/regtest-elpa : missing required feature : elpa Skipping QS/regtest-ri-laplace-mp2-cubic : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/test/UNIT/parallel_rng_types_unittest (1 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/UNIT/parallel_rng_types_unittest (1 of 248) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/test/UNIT/libcp2k_unittest (2 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-corr_dipm (3 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-admm-gapw (4 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-rs-dhft (5 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/UNIT/libcp2k_unittest (2 of 248) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sos-mp2-lr (6 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-rpa-lr (7 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mp2-lr (8 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-xastdp (9 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-negf (10 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-negf-fft (11 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ri-rpa-axk (12 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ri-rpa-rse (13 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-hirshfeld (14 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-embed (15 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-pod (16 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-debug-1 (17 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-debug-2 (18 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 1.80 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.50 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.53 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.42 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.45 sec) HeH-cdft-3.inp 1.197176200352 OK ( 0.55 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-hirshfeld (14 of 248) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-debug-3 (19 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143452 OK ( 7.10 sec) H2O-srLDAlrMP2.inp -14.953293495365862 OK ( 9.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-rs-dhft (5 of 248) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-diag (20 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757775050 OK ( 13.74 sec) Cubic_RPA_RSE_H2.inp -1.174786326067126 OK ( 3.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ri-rpa-rse (13 of 248) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/xTB/regtest-1 (21 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025427 OK ( 4.97 sec) run-corr_dipm-UKS.inp 0.0002023506 OK ( 21.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-corr_dipm (3 of 248) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/xTB/regtest-2 (22 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102426455492 OK ( 13.95 sec) H2O-sos-mp2-lr.inp -16.861066997408084 OK ( 12.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sos-mp2-lr (6 of 248) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/xTB/regtest-3 (23 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265914 OK ( 7.93 sec) H2O-mp2-gpw-lr.inp -16.964068900743445 OK ( 5.62 sec) H2O-ri-mp2-lr.inp -16.861821881785858 OK ( 9.12 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033284 OK ( 18.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mp2-lr (8 of 248) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/xTB/regtest-4 (24 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621587 OK ( 9.46 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018877 OK ( 6.70 sec) H2O-rpa-axk-lr.inp -16.840956522843626 OK ( 16.90 sec) H2O-rpa-cubic-lr.inp -16.867724875200480 OK ( 11.36 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482710923 OK ( 4.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-rpa-lr (7 of 248) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/xTB/regtest-5 (25 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-negf li_chain.inp - OK ( 53.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-negf (10 of 248) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-almo-strong (26 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563704 OK ( 1.65 sec) H2O-32-xtb-ls-2.inp -46.150675466684660 OK ( 0.50 sec) H2O-32-xtb-ls-3.inp -92.315985245115925 OK ( 0.64 sec) H2O-32-xtb-ls-4.inp -92.315984055511123 OK ( 0.83 sec) H2O-32-xtb-ls-5.inp -92.315984901303835 OK ( 0.85 sec) H2O-32-xtb-ls-6.inp -92.315984055511123 OK ( 0.74 sec) H2O-32-xtb-ls-7.inp -92.315984880742988 OK ( 0.85 sec) H2O-32-xtb-ls-8.inp -92.315984904028014 OK ( 0.76 sec) H2O-xtb-tc2-1.inp -92.315984177974627 OK ( 0.81 sec) H2O-xtb-tc2-2.inp -92.315984177974812 OK ( 0.73 sec) H2O-32-xtb-trs4.inp -46.150675498716289 OK ( 0.40 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716289 OK ( 0.45 sec) h2o_vib.inp 1465.675518 OK ( 3.82 sec) tmol.inp -41.908538858132424 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/xTB/regtest-4 (24 of 248) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-5 (27 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 62.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-negf-fft (11 of 248) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Pimd/regtest-1 (28 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411400790 OK ( 32.87 sec) RPA_AXK_H2O_svd.inp -17.230359328505436 OK ( 30.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ri-rpa-axk (12 of 248) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Pimd/regtest-2 (29 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.26 sec) h2o_rtp.inp -5.76549019125162 OK ( 6.38 sec) h2o_emd.inp -5.76683221361977 OK ( 3.32 sec) si8_wan.inp -14.36403406798006 OK ( 2.02 sec) si_kp.inp -14.75266668089122 OK ( 4.12 sec) tmol.inp -41.90853885813244 OK ( 1.02 sec) ch2o.inp -7.84456570305607 OK ( 0.19 sec) ch2o_print.inp -7.84456570305607 OK ( 0.30 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.04 sec) ch2o_dens.inp -7.84456570305608 OK ( 1.65 sec) ch2o_loc.inp -13.55045387785768 OK ( 1.31 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.88 sec) si_print.inp -14.75266668088224 OK ( 4.04 sec) si_band.inp -14.75266668088224 OK ( 3.69 sec) H2O-geo-pdos.inp -5.76984102059288 OK ( 0.26 sec) graphite-stm.inp -7.91352193418534 OK ( 3.89 sec) si_dos.inp -14.75266668088224 OK ( 3.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/xTB/regtest-3 (23 of 248) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mp2-grad (30 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 0.86 sec) H2O-field-gopt-lsd.inp -5.76960970105321 OK ( 3.26 sec) H2O-field.inp - OK ( 7.01 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 0.85 sec) HF-field.inp -5.62817044142932 OK ( 1.68 sec) HF-field-gopt.inp -5.66007154900278 OK ( 0.89 sec) HF-field-debug.inp - OK ( 10.92 sec) HF-dfilter-debug.inp - OK ( 5.88 sec) HF-dfield-gopt.inp -5.66113975858255 OK ( 2.42 sec) HF-dfield.inp -5.66099020967573 OK ( 0.86 sec) HF-dfield-debug.inp - OK ( 6.06 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.16 sec) HF-loc-field-gopt.inp -5.66976248274280 OK ( 1.19 sec) HF-loc-field-debug.inp - OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/xTB/regtest-2 (22 of 248) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-kp-2 (31 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 0.95 sec) He2H-cdft-state-1a.inp 1.594524947124 OK ( 2.03 sec) He2H-cdft-state-1b.inp 0.515235783269 OK ( 3.72 sec) He2H-cdft-state-2a.inp 1.994632273692 OK ( 3.08 sec) He2H-cdft-state-2b.inp 1.852668458848 OK ( 1.59 sec) He2H-mixed-cdft-1.inp -6.84813719571123 OK ( 1.40 sec) He2H-mixed-cdft-2.inp -7.90368523922057 OK ( 1.21 sec) He2H-mixed-cdft-3.inp -5.78009324693280 OK ( 1.05 sec) He2H-mixed-cdft-4.inp -6.73674733814754 OK ( 5.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-5 (27 of 248) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-pao-2 (32 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891785 OK ( 11.61 sec) bn.inp -50.599959228858140 OK ( 9.09 sec) BNH2-sheet.inp -13.641848381243719 OK ( 9.49 sec) FH-chain.strong.inp -98.638850796080732 OK ( 2.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-almo-strong (26 of 248) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-tddfpt-2 (33 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 41.75 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 41.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-debug-3 (19 of 248) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-tddfpt-3 (34 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.21 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.37 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.98 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.84 sec) tmol.inp -41.90853885813244 OK ( 0.87 sec) h2.inp -1.03458111733093 OK ( 0.39 sec) h2o-md.inp -185.14802701318180 OK ( 13.83 sec) h2o_str.inp -5.76547341028092 OK ( 4.68 sec) h2o-atprop.inp -185.16704903931225 OK ( 15.44 sec) h2o-atprop0.inp -187.45499307089054 OK ( 2.46 sec) si_geo.inp -14.55678348854956 OK ( 2.69 sec) si_kp.inp -14.75431646498810 OK ( 37.29 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/xTB/regtest-1 (21 of 248) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-p-efield (35 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636669E+00 OK ( 12.48 sec) h2o_polar.inp 0.164538039001E+02 OK ( 15.11 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 8.66 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 11.51 sec) h2o_gga.inp 0.163373158129E+02 OK ( 32.29 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 36.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-debug-1 (17 of 248) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mp2-stress (36 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846816 OK ( 2.38 sec) He2-cdft-diag-1.inp -4.526329437291809 OK ( 2.85 sec) He2-cdft-diag-2.inp -4.526329530761159 OK ( 2.89 sec) He2-mixed-cdft-diag-1.inp 444.493157682004 OK ( 1.98 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 2.08 sec) He2-mixed-cdft-diag-3.inp 444.493471275983 OK ( 1.91 sec) He2-mixed-cdft-diag-5.inp 444.493471275985 OK ( 1.88 sec) He2-mixed-cdft-diag-6.inp 34.273313989931 OK ( 1.85 sec) He2-mixed-cdft-diag-7.inp 535.869873289152 OK ( 1.79 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112941016 OK ( 2.12 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418071929 OK ( 2.28 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790051298 OK ( 1.87 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520311 OK ( 15.58 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492499 OK ( 13.26 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075425775 OK ( 19.54 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550178108 OK ( 15.73 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401487 OK ( 8.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-diag (20 of 248) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ri-rpa (37 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-xastdp Ne-LDA-extRI_XAS.inp 833.277232 OK ( 26.67 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.99 sec) H2O-B3LYP-full.inp 519.570612 OK ( 7.83 sec) H2O-B3LYP-full-restart.inp - OK ( 1.58 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 11.47 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 4.73 sec) Ne-pbc-shortrange-metric.inp 890.495800 OK ( 5.48 sec) Ne-pbc-truncated.inp 890.773794 OK ( 5.61 sec) Ne-pbc-truncated-metric.inp 890.780820 OK ( 6.43 sec) SiH4-PBE0-admm-pseudo.inp 146.188189 OK ( 19.32 sec) CH3-PBE-uks.inp 265.243216 OK ( 21.27 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 4.35 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 4.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-xastdp (9 of 248) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-kg (38 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 16.15 sec) hellium-pbe-4A.inp -4.96152027219953 OK ( 31.50 sec) hellium-pbe-5A.inp -4.96149931113386 OK ( 21.65 sec) ethylene-pbe-4A.inp -26.56120428551344 OK ( 17.12 sec) furane-pbe-4A.inp -80.83277822270711 OK ( 49.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-pod (16 of 248) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ec (39 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918447 OK ( 9.09 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918446 OK ( 10.58 sec) CH3-BP-CAUCHY.inp -7.34857884918442 OK ( 10.09 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959422 OK ( 5.72 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 13.54 sec) H2O-ADMMP-OPTX.inp -16.84585714177486 OK ( 3.44 sec) O2-triplet-ADMMS.inp -31.32005439214392 OK ( 30.89 sec) MD-1.inp -8.05212222523925 OK ( 23.22 sec) H2-geo-ALL.inp -1.15504228285639 OK ( 16.15 sec) MD-2-ALL.inp -8.05318571872177 OK ( 18.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-admm-gapw (4 of 248) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-4 (40 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071197 OK ( 34.90 sec) ice.inp -46.31849039679943 OK ( 11.77 sec) ice2.inp -46.30633640977950 OK ( 28.94 sec) Ru_geo.inp -7.01246011345531 OK ( 18.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/xTB/regtest-5 (25 of 248) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-8 (41 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331234478E+02 OK ( 38.56 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 41.05 sec) h2o_hfx.inp 0.155040875037E+02 OK ( 17.20 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 48.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-debug-2 (18 of 248) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-2-3 (42 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 15.73 sec) ch2o_t2.inp 0.241502E+00 OK ( 21.25 sec) ch2o_t3.inp 0.183087E+00 OK ( 10.81 sec) ch2o_t4.inp 0.241502E+00 OK ( 7.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-tddfpt-3 (34 of 248) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sccs-3 (43 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159455556 OK ( 13.84 sec) H2O_grad_gpw.inp -16.990049554248209 OK ( 13.42 sec) H2_H2_no_freeHFX.inp -2.307711033963853 OK ( 9.14 sec) O2_dyn.inp -31.519145469519412 OK ( 8.90 sec) O2_dyn_mme.inp 0.50585916 OK ( 14.45 sec) CH_dyn_screen.inp -5.700371305138241 OK ( 11.19 sec) MOM_MP2_geoopt.inp -13.969021537216570 OK ( 10.10 sec) H2O_MD_mme.inp -17.056807611794600 OK ( 18.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mp2-grad (30 of 248) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-5 (44 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895255 OK ( 13.36 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890011 OK ( 14.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sccs-3 (43 of 248) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hfx (45 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50928216E+00 OK ( 10.58 sec) H2O_stress_numdiag_mme.inp 7.69739712E-02 OK ( 13.09 sec) H2_stress_num.inp -3.92969741E+00 OK ( 15.95 sec) H2_stress_num_mme.inp -1.10026734E+00 OK ( 11.42 sec) CH3_stress_an.inp 1.66383001E+01 OK ( 13.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mp2-stress (36 of 248) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hfx-2 (46 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380188 OK ( 1.17 sec) H2O-sl.inp -16.68704759380181 OK ( 1.92 sec) H2O-lsd-c.inp -16.68704759380187 OK ( 1.31 sec) H2O-lsd-sl.inp -16.68704759380181 OK ( 1.93 sec) H2O-lsd-c_ic.inp -16.68704759380188 OK ( 1.17 sec) H2O-lsd-sl_ic.inp -16.68704759380181 OK ( 2.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hfx-2 (46 of 248) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-7-1 (47 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385543275 OK ( 14.62 sec) H2O_H2_pbe_mp2.inp -18.317851247006733 OK ( 20.34 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670579532 OK ( 7.73 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805909750 OK ( 51.58 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711925 OK ( 7.60 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558190 OK ( 7.30 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244877 OK ( 15.05 sec) H2O_H2_pbe_grid.inp -18.324624975505866 OK ( 13.93 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387295 OK ( 6.25 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378213 OK ( 6.35 sec) H_H_given_embed.inp -0.490806789474798 OK ( 2.47 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765718 OK ( 21.50 sec) H2O_H2_pbe_FAB.inp -18.382658543409750 OK ( 21.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-embed (15 of 248) done in 201.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mom-2 (48 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-kg H2_MD.inp -3.154884534095360 OK ( 14.67 sec) H2_MD-2.inp -3.154887395229561 OK ( 10.55 sec) H2_MD-3.inp -2.128219651707246 OK ( 7.80 sec) H2-libxc.inp -3.045352311648390 OK ( 0.71 sec) H2-libxc-ot.inp -3.045352311439547 OK ( 2.42 sec) H2-libxc-diag.inp -3.045352311652290 OK ( 1.36 sec) geo-phase-1.inp -2.229629661509074 OK ( 17.00 sec) geo-phase-2.inp - OK ( 0.13 sec) H2_KG-1.inp -3.085715086489010 OK ( 0.83 sec) H2_KG-2.inp -3.226998416989195 OK ( 3.56 sec) H2_H2O-xcLC.inp -18.143825547885854 OK ( 1.10 sec) H2_H2O-xcLLP.inp -18.143534964747055 OK ( 0.99 sec) H2_H2O-xcPW86.inp -18.143043340247033 OK ( 1.00 sec) H2_H2O-xcPW91.inp -18.142668216945410 OK ( 1.10 sec) H2_H2O-xcT92.inp -18.143724634599984 OK ( 1.12 sec) H2_H2O_ks.inp -18.130229622911159 OK ( 2.14 sec) H2_H2O_lsks.inp -18.130225854904943 OK ( 1.79 sec) H2-none.inp -3.359679557675809 OK ( 1.78 sec) H2_H2O-vdW.inp -18.149003390914356 OK ( 1.31 sec) H2_H2O-lri.inp 0.00011458 OK ( 6.33 sec) H2_H2O-kglri.inp -18.315743047026245 OK ( 6.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-kg (38 of 248) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gw (49 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376183 OK ( 8.36 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243788 OK ( 7.92 sec) RI_RPA_CH3.inp -7.415612316023351 OK ( 10.88 sec) RI_RPA_H2O_SYRK.inp -17.145691221376197 OK ( 9.01 sec) RI_RPA_minimax_H_atom.inp -0.510122901484682 OK ( 3.64 sec) RI_RPA_H2O_minimax.inp -17.145691263471374 OK ( 8.99 sec) RI_RPA_H2O_PBE0.inp -17.122863632433706 OK ( 10.35 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055710 OK ( 12.80 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745437 OK ( 4.27 sec) RI_RPA_H2O_svd.inp -17.145632690184986 OK ( 8.96 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315843938 OK ( 7.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ri-rpa (37 of 248) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-rel (50 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381007387625 OK ( 1.15 sec) H2_H2O_ec.inp -18.464108628166411 OK ( 3.19 sec) H2_H2O_ecprim.inp -18.407102543305751 OK ( 2.81 sec) 2H2O_ecmao.inp -34.083890171064475 OK ( 11.38 sec) 2H2O_ecmao2.inp -34.502458683113176 OK ( 63.48 sec) H2O_ec.inp -17.262953794246062 OK ( 2.16 sec) HF_ec_dipole.inp -24.891706036835416 OK ( 6.03 sec) HF_ec_field.inp -24.890870603139557 OK ( 5.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ec (39 of 248) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-admm-qps (51 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860797 OK ( 2.50 sec) H2O-field-gopt-lsd.inp -16.84348812830048 OK ( 4.82 sec) H2O-field.inp -15.90320150373302 OK ( 0.70 sec) H2O-field-lsd.inp -15.92914916395199 OK ( 1.23 sec) HF-field.inp -24.70767796237114 OK ( 5.28 sec) HF-field-gopt.inp -24.70292863028868 OK ( 14.83 sec) HF-field-debug.inp - OK ( 27.59 sec) HF-dfilter-debug.inp - OK ( 13.70 sec) HF-dfield-gopt.inp -24.70417205608732 OK ( 10.47 sec) HF-dfield.inp -24.70404339826415 OK ( 5.22 sec) HF-dfield-debug.inp - OK ( 24.16 sec) HF-loc-field.inp -24.70412191165740 OK ( 5.56 sec) HF-loc-field-gopt.inp -24.72100063320886 OK ( 16.08 sec) HF-loc-field-debug.inp - OK ( 12.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-p-efield (35 of 248) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sccs-1 (52 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 25.37 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 21.67 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 33.16 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 23.30 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 24.37 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 21.75 sec) no_pbe_uks_d_tddfpt.inp 0.27363 OK ( 15.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-tddfpt-2 (33 of 248) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-kp-1 (53 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646945 OK ( 3.06 sec) si8_kerker.inp -31.15224294850919 OK ( 2.90 sec) si8_pulay.inp -31.16058546016108 OK ( 2.99 sec) si8_broy.inp -31.14863007616839 OK ( 2.73 sec) si8_pulay_md.inp -31.16148751725106 OK ( 12.24 sec) si8_pulay_skip.inp -31.16145405088853 OK ( 5.51 sec) si8_pulay_reduce.inp -31.16058546016093 OK ( 3.06 sec) si8_pulay_restore.inp -31.16058546016106 OK ( 3.13 sec) si8_pulay_inverse.inp -31.16058546016098 OK ( 3.00 sec) si8_pulay_inv_dbcsr.inp -31.16058546015930 OK ( 3.09 sec) si8_pulay_off.inp -33.01431207828734 OK ( 3.01 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982243 OK ( 3.02 sec) si8_pulay_mocubes.inp -31.16058546016057 OK ( 3.12 sec) si7c_kerker_test4.inp -32.89092890918083 OK ( 3.34 sec) si7c_kerker_test4_nopmix.inp -32.96309487108208 OK ( 3.46 sec) si7c_pulay_gapw.inp -32.83710556023740 OK ( 4.76 sec) si7c_broy_gapw.inp -32.76991775855272 OK ( 5.65 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205776 OK ( 5.83 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736449 OK ( 1.17 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871440 OK ( 5.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-5 (44 of 248) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-kp-3 (54 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326306 OK ( 1.58 sec) H2O_pao_exp.inp -17.202700832965448 OK ( 9.70 sec) H2O_pao_fock.inp -17.202700809205830 OK ( 20.05 sec) H2O_pao_rotinv.inp -17.202692125252558 OK ( 46.98 sec) H2O_pao_eq_prim.inp -17.202700829851949 OK ( 0.87 sec) H2O_pao_gth.inp -17.202684748185003 OK ( 18.70 sec) H2O_pao_exp_cluster.inp -17.202700830164311 OK ( 0.89 sec) H2O_pao_exp_cluster_sp.inp -17.202699951132836 OK ( 0.77 sec) H2O_pao_exp_sp.inp -17.202700454952971 OK ( 0.69 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 18.87 sec) H2O_pao_exp_hybrid.inp -17.202700830084272 OK ( 3.45 sec) H2O_pao_fock_hybrid.inp -17.202700806798664 OK ( 5.48 sec) H2O_pao_rotinv_hybrid.inp -17.202694072080067 OK ( 15.24 sec) H2O_pao_gth_hybrid.inp -17.202681595944721 OK ( 2.01 sec) H2O_ref2.inp -17.202822380853700 OK ( 1.57 sec) H2O_pao_rotinv_restart.inp -17.202811345556924 OK ( 1.53 sec) H2O_pao_check_grad.inp - OK ( 9.96 sec) H2O_pao_mixing.inp -17.204697953022396 OK ( 12.53 sec) H2O_pao_minimal.inp -17.140031230468161 OK ( 1.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-pao-2 (32 of 248) done in 179.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-slab (55 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 4.27 sec) hcn_ts_r.inp 0.0841824086 OK ( 4.00 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.67 sec) hcn_ts_fix_e.inp -0.0641025098 OK ( 8.82 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.39 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 7.96 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 8.14 sec) hcn_md.inp -16.50121471893116 OK ( 5.52 sec) hcn_meta_coord.inp -16.65113632018283 OK ( 6.02 sec) hcn_meta_chaincoord.inp -16.64019903523836 OK ( 6.50 sec) hcn_meta_chaincoord_kind.inp -16.64019903523846 OK ( 6.15 sec) H2O_meta_pop.inp -17.15519746855420 OK ( 5.50 sec) H2O_meta_langevin.inp -17.16840567407169 OK ( 6.82 sec) Au13ico_mtd.inp -433.32355790138172 OK ( 11.04 sec) Au12_rmsd_AB_mtd.inp -397.79481882168227 OK ( 8.33 sec) Au12_rmsd_A_mtd.inp -397.77606915974843 OK ( 8.50 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 5.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-2-3 (42 of 248) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/ATOM/regtest-pseudo (56 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 34.17 sec) Ar_2.inp -1055.79170847233763 OK ( 2.80 sec) Ar_3.inp -1055.30526447110992 OK ( 2.62 sec) Al_1_4.inp -8.27931596226316 OK ( 21.59 sec) H_sym.inp - OK ( 0.98 sec) cc1.inp -45.64761389790397 OK ( 25.34 sec) cc2.inp -46.03625569798440 OK ( 27.20 sec) C_bs.inp -11.26359819449280 OK ( 1.89 sec) C_band1.inp -45.08915810859659 OK ( 8.62 sec) C_band2.inp -45.08915810859660 OK ( 8.29 sec) C_band3.inp -45.08903830930048 OK ( 11.20 sec) ccn1.inp 12.8455 OK ( 7.76 sec) ccn2.inp 12.8456 OK ( 13.36 sec) ccn3.inp 3.7586 OK ( 4.02 sec) ccn4.inp 3.7586 OK ( 7.56 sec) cc2_lri.inp -55.63725191215480 OK ( 18.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-kp-2 (31 of 248) done in 200.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/DFTB/regtest-scc (57 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.56 sec) si8_broy_stm.inp -30.92831595105475 OK ( 3.07 sec) si8_broy_wc.inp 1902.3459873678 OK ( 2.44 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 2.77 sec) si8_broy_wc_crazy_ene.inp 154.1072048902 OK ( 2.99 sec) si8_broy_dav_t300.inp -30.97124289401154 OK ( 3.25 sec) si8_broy_dav_t300_r.inp -31.06536104800076 OK ( 4.35 sec) si8_broy_dav_t5000_r.inp -31.15851464290769 OK ( 3.12 sec) si8_broy_dav_t300_lsd.inp -30.97300207092872 OK ( 5.61 sec) si8_broy_std_md.inp -31.06548770704145 OK ( 7.72 sec) si8_broy_dav_md.inp -31.07283550679416 OK ( 7.41 sec) si8_broy_davsparse_md.inp -31.06607603272785 OK ( 7.59 sec) si8_broy_ch.inp -30.95911274380948 OK ( 6.09 sec) mao_1.inp -34.30168601782069 OK ( 12.25 sec) mao_2.inp -34.30168601782051 OK ( 11.62 sec) mao_3.inp -34.30168601782037 OK ( 11.60 sec) mao_4.inp -16.76483187199728 OK ( 14.12 sec) mao_5.inp -17.15424637319682 OK ( 3.55 sec) local_energy.inp -34.30165995964968 OK ( 4.09 sec) local_stress.inp -31.06560242710609 OK ( 10.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-8 (41 of 248) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/DFTB/regtest-scc-2 (58 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258754 OK ( 12.71 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454363 OK ( 15.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sccs-1 (52 of 248) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-3 (59 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-kp-3 cc1.inp -45.38964266770499 OK ( 29.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-kp-3 (54 of 248) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ot (60 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 0.99 sec) H2O-6.inp -17.14603641576940 OK ( 0.41 sec) H2-geo-1.inp -0.58531808518031 OK ( 0.61 sec) H2-geo-2.inp -1.12365243716354 OK ( 1.82 sec) H2-geo-3.inp -1.12364549811056 OK ( 1.70 sec) H2-geo-4.inp -1.09108573590441 OK ( 4.46 sec) H2-geo-5.inp -1.15154865141103 OK ( 15.26 sec) Cu.inp -64.51883502592329 OK ( 1.06 sec) H2O-debug-1.inp -8.12084591824420 OK ( 2.00 sec) H2O-debug-2.inp -16.00183627256370 OK ( 1.02 sec) H2O-debug-3.inp -15.74262975087415 OK ( 0.69 sec) H2O-debug-4.inp -15.74262975087415 OK ( 0.72 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 6.06 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 12.80 sec) H2O-debug-7.inp -34.01122049553673 OK ( 10.95 sec) C2H4-meta.inp -14.34735860769279 OK ( 0.95 sec) test-pdb.inp -115.77996962493074 OK ( 2.87 sec) H2O+SC.inp - OK ( 1.89 sec) spin_restraint.inp -4.63868802467211 OK ( 3.02 sec) H2O-meta_g.inp -17.16168353864566 OK ( 4.02 sec) H2O-meta_hydro.inp -77.65379785725438 OK ( 3.59 sec) H2O-7.inp -17.14737299477587 OK ( 1.68 sec) H2O_wavelet_free.inp -16.59417144697734 OK ( 1.45 sec) H2O_wavelet_free2.inp -16.58217277102577 OK ( 1.40 sec) H2O_wavelet_XZ.inp -16.58705134777258 OK ( 1.34 sec) NO2-EFG-1.inp 0.2895206349787589E+00 OK ( 0.87 sec) H2O-8.inp -16.99998002341024 OK ( 1.23 sec) H2O-9.inp -17.16151288983609 OK ( 5.87 sec) H.inp -0.40345508311902 OK ( 0.99 sec) basis_none_1.inp -17.10569678703732 OK ( 13.39 sec) basis_none_2.inp -17.11076726662870 OK ( 9.96 sec) cell-1.inp -21.0495583581 OK ( 0.77 sec) cell-2.inp -21.0496558677 OK ( 0.61 sec) He3_multi_ddapc.inp -7.33496693612261 OK ( 1.47 sec) N.inp -9.66927782045850 OK ( 0.54 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.50 sec) h2o-otdiag.inp -17.09951347001279 OK ( 2.37 sec) h2o-diag.inp -16.10105776220371 OK ( 0.35 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 0.81 sec) h2o-otdiag-lsd.inp -12.43939517292100 OK ( 2.76 sec) H2O-extpot.inp -17.140002715561547 OK ( 5.90 sec) H-extpot.inp 0.367583149161544 OK ( 2.37 sec) H2O-analytic_vee.inp -17.165089831978861 OK ( 8.20 sec) H2O-read_cube.inp -17.165069594465503 OK ( 2.95 sec) 2H2O_meta_welltemp.inp -34.16302155141457 OK ( 2.48 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 1.41 sec) H2O-gapw.inp -17.13880431623735 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-4 (40 of 248) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-1 (61 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089177 OK ( 1.99 sec) H2O-hfx-2.inp -75.88215405089180 OK ( 2.14 sec) H2O-hfx-3.inp -75.90339016479551 OK ( 1.90 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.01 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 5.73 sec) H2O_pw.inp -3.7204188635 OK ( 4.04 sec) 4H2O-disk.inp -301.75610704461667 OK ( 6.33 sec) 4H2O-mix-disk-ram.inp -301.75610704461565 OK ( 5.93 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704461650 OK ( 13.79 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 16.49 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 10.39 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 10.94 sec) H2O-hfx-atprop.inp -16.95511512921174 OK ( 2.41 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 11.64 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 4.50 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496522 OK ( 4.76 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.45 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 12.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hfx (45 of 248) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ps-implicit-2-1 (62 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-rel h2o-1.inp -75.93975427735438 OK ( 5.80 sec) h2o-2.inp -75.93978939363328 OK ( 5.02 sec) h2o-3.inp -75.94409355478820 OK ( 18.55 sec) h2o-4.inp -75.95928404004016 OK ( 20.04 sec) h2o-5.inp -75.51398967171784 OK ( 19.83 sec) Hg_rel.inp -19596.66535604128148 OK ( 35.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-rel (50 of 248) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-rtp-3 (63 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.14 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.07 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.12 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.01 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.12 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.20 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.46 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.26 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.13 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.41 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.37 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.84 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.15 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.94 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.93 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.95 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.20 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.14 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.43 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.25 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.32 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.31 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.21 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.23 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.30 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.31 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.34 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.26 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.18 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.68 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.66 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.53 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.41 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.31 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.13 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.86 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.77 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 4.93 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.13 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.02 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 8.60 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.33 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.40 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.14 sec) UO2-4x4x4-core-shell-debug.inp 0.0000137972 OK ( 1.82 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 0.91 sec) UO2-4x4x4-autofit.inp -948.240950200386578 OK ( 1.22 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.18 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.36 sec) UO2-2x2x2-coord-0.inp -77.461096471996413 OK ( 0.17 sec) UO2-2x2x2-coord-1.inp -77.461096471996399 OK ( 0.18 sec) UO2-2x2x2-coord-2.inp -77.461096471996427 OK ( 0.20 sec) UO2-2x2x2-coord-3.inp -77.461096471996399 OK ( 0.21 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-7-1 (47 of 248) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dft-vdw-corr-3 (64 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 42.26 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 42.92 sec) w512_pint_nose.inp 9.5780711530210159 OK ( 2.69 sec) w512_pint_gle.inp -3.5646497002021449 OK ( 3.22 sec) w512_pint_pile.inp 3.1079980573535075 OK ( 5.17 sec) w512_pint_piglet.inp 218.99114652708747 OK ( 34.87 sec) w512_pint_qtb_fp0.inp 3.1097152626527200 OK ( 5.80 sec) w512_pint_qtb_fp1.inp 3.1102704018036844 OK ( 6.29 sec) w512_pint_qtb_fp1-1.restart 8.5170440538048595 OK ( 6.89 sec) centroid_velocity_init.inp 0.32999751991202320 OK ( 0.54 sec) he32_density.inp -2.1415575929544179E-005 OK ( 6.09 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 27.92 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 11.29 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 20.34 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 26.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Pimd/regtest-2 (29 of 248) done in 265.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-opt (65 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092142638413144 OK ( 10.69 sec) evGW_H2O_PBE.inp -17.052375554364261 OK ( 11.57 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203857647751 OK ( 12.49 sec) evGW_OH_PBE.inp -16.414924714788778 OK ( 12.63 sec) evGW_H2O_PBE_RI_HFX.inp -13.112415607685664 OK ( 10.81 sec) G0W0_H2O_PBE_periodic.inp -17.143194694029212 OK ( 12.55 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 8.52 sec) evGW_OH_PBE_svd.inp -16.414906390666204 OK ( 12.34 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.112371113845271 OK ( 8.84 sec) scGW0_H2O_PBE.inp -17.118381127539788 OK ( 11.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gw (49 of 248) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hfx-block (66 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 18.74 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504247 OK ( 19.68 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 27.42 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 31.26 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152198 OK ( 28.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mom-2 (48 of 248) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ls-rtp (67 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 16.95 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 15.39 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 15.21 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 15.85 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 14.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-slab (55 of 248) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/SE/regtest-force-mixing (68 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083860362 OK ( 9.78 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083450441 OK ( 26.69 sec) H2O-ADMMP-OPTX.inp -16.85527517093384 OK ( 2.82 sec) H2O-ADMMS.inp -16.85334183947310 OK ( 3.98 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905329 OK ( 27.71 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257236 OK ( 36.95 sec) O2-triplett-ADMMS.inp -31.21968910676985 OK ( 7.00 sec) H2O-ADMMS-OPTX.inp -16.85655784132828 OK ( 3.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-admm-qps (51 of 248) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-xc (69 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.16 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.24 sec) h2o_pint_qs_nve.inp -17.137404051108664 OK ( 9.34 sec) h2o_pint_qs_nose.inp -17.129537082523932 OK ( 9.41 sec) h2o_pint_qs_nose_restart.inp -17.129536882845041 OK ( 9.27 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.13 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.17 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.18 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.17 sec) he32_only.inp -2.1415575929544179E-005 OK ( 54.20 sec) he32_only_restart.inp -1.4377236656991926E-005 OK ( 51.23 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 51.72 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 49.43 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 43.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Pimd/regtest-1 (28 of 248) done in 314.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hfx-wfn-fitting (70 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.74 sec) H+.TI.inp 0.01842623370778 OK ( 0.60 sec) He2H-.inp -0.64219584509871 OK ( 0.49 sec) H+-bloechl.inp 0.01842328533385 OK ( 0.45 sec) He2H-bloechl-md.inp -0.53855807719392 OK ( 0.86 sec) He2H-bloechl.inp -0.33998448719933 OK ( 0.45 sec) H2O-bloechl.inp -17.15579833538246 OK ( 3.06 sec) H2O-bloechl-Spl.inp -17.15578542659981 OK ( 2.78 sec) H2O-bloechl-restraint.inp -17.14839328274979 OK ( 3.35 sec) CN.inp 0.751382 OK ( 0.52 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 2.37 sec) 2H2O_bsse.inp -0.000221 OK ( 1.65 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.17 sec) 3H2O_bsse.inp -1.271091 OK ( 2.48 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 3.27 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.29 sec) H2O-langevin-1.inp -17.14549194477159 OK ( 1.02 sec) H2O-langevin-2.inp -17.14566019283182 OK ( 0.72 sec) H2O-ref-1.inp -17.14023455321826 OK ( 1.07 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.76 sec) H2O-ata.inp -17.14619644954590 OK ( 0.81 sec) CN-lowdin.inp 1.000000 OK ( 0.57 sec) H-ROKS.inp -0.47437344090953 OK ( 0.70 sec) N-ROKS.inp -9.72861898224371 OK ( 0.87 sec) O2-ROKS.inp -31.86289250210088 OK ( 3.13 sec) H+solv1.inp -0.10460403923643 OK ( 1.81 sec) H2O-solv.inp -14.76967241572261 OK ( 2.23 sec) H2O-solv2.inp -14.76967241572263 OK ( 2.20 sec) H2O-xc_none.inp -13.34544335665426 OK ( 1.44 sec) dynamics.inp -15.53408184169019 OK ( 0.43 sec) CH3OH.inp - OK ( 0.56 sec) rsgrid-dist-2.inp -17.15330028497962 OK ( 1.64 sec) rsgrid-dist-3.inp -16.47649111001163 OK ( 1.93 sec) dynamics-2.inp -17.19699427513456 OK ( 2.23 sec) ghost_overlap.inp -17.10554013166117 OK ( 1.75 sec) ghost_overlap_vdw.inp -17.10561530236848 OK ( 1.52 sec) NO2-mulliken.inp 1.000000 OK ( 2.27 sec) NO2-lowdin.inp 1.000000 OK ( 2.54 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046758 OK ( 0.81 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235402 OK ( 6.25 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571111 OK ( 15.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-3 (59 of 248) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-tddfpt (71 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.44 sec) C2H4.inp -13.40449179372098 OK ( 2.08 sec) He2_ddapc_constraint.inp -5.12409717641059 OK ( 2.51 sec) He2_ddapc_constraint-2.inp -45.93913314821299 OK ( 2.45 sec) He2_ddapc_constraint-3.inp -6.83736408123075 OK ( 3.00 sec) He2_none.inp -5.14307655580282 OK ( 1.23 sec) He2_none_full_all.inp -5.14633419449010 OK ( 3.05 sec) He2_none_full_single.inp -5.14635296460519 OK ( 2.56 sec) He2_none_full_inverse.inp -5.14635321457563 OK ( 2.55 sec) He2_lumos.inp - OK ( 7.09 sec) H2O-geo-ot-evals.inp -16.79779859561366 OK ( 1.08 sec) H2O-geo-ot-mols.inp -33.56384349081976 OK ( 2.10 sec) H2O-geo-ot-pdos.inp -17.11010057083327 OK ( 3.97 sec) H2O-geo-pdos.inp -17.11090886162136 OK ( 2.90 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 4.92 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083339 OK ( 5.47 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 4.90 sec) H2O-geo-ot-lumo-all.inp -17.08951226957501 OK ( 3.65 sec) sic_ddapc_rt.inp -13.49756230181483 OK ( 1.17 sec) He2_ddapc_constraint-4.inp -5.11306984458332 OK ( 2.35 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 9.51 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 5.29 sec) sic_energy.inp -16.68885651350376 OK ( 0.55 sec) C2H4-elf.inp -13.40989428665441 OK ( 1.55 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.25 sec) He_a_xz.inp -2.79892418663782 OK ( 0.20 sec) He_a_yz.inp -2.79892418663782 OK ( 0.25 sec) He_a_xy.inp -2.79892418663782 OK ( 0.24 sec) He_a_x.inp -2.79892988624903 OK ( 0.27 sec) He_a_y.inp -2.79892988624903 OK ( 0.29 sec) He_a_z.inp -2.79892988624903 OK ( 0.27 sec) H2O-geo-dos-1.inp -17.11090886164507 OK ( 3.72 sec) H2O-geo-dos-2.inp -17.11090886164506 OK ( 4.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ot (60 of 248) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-tddfpt-stda (72 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.66 sec) base2.inp -4.08611630192434 OK ( 3.80 sec) base3.inp -4.08519715577319 OK ( 6.85 sec) str1.inp -4.08612900850098 OK ( 8.25 sec) str2.inp -32.67544573650540 OK ( 46.31 sec) str3.inp -4.08521550626912 OK ( 45.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/DFTB/regtest-scc-2 (58 of 248) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-libxc (73 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-kp-1 c_1.inp -45.10384660417800 OK ( 8.46 sec) c_2.inp -45.68042106170805 OK ( 17.29 sec) c_3.inp -45.66762356228018 OK ( 9.70 sec) c_4.inp -45.66762356228023 OK ( 9.82 sec) c_5.inp -46.02680478900366 OK ( 6.15 sec) c_6.inp -45.65758013574599 OK ( 5.99 sec) c_gapw.inp -302.06260708400998 OK ( 10.62 sec) c_gapwxc.inp -45.66746891705020 OK ( 10.74 sec) cn_1.inp -49.27303752714501 OK ( 13.50 sec) c_dos.inp -45.65699752126765 OK ( 39.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-kp-1 (53 of 248) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ps-implicit-2-2 (74 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945006 OK ( 0.79 sec) NO2_lsd.inp -41.80953286582598 OK ( 2.09 sec) Ar-2.inp -21.04944232945007 OK ( 0.77 sec) Ar-3.inp -21.04610871679238 OK ( 0.47 sec) H2O_tddfpt.inp - OK ( 2.83 sec) H2O-tddfpt-saop.inp -17.25120086999038 OK ( 7.29 sec) Ar-4.inp -21.02354170107186 OK ( 1.49 sec) Ar-5.inp -20.99356122928000 OK ( 0.65 sec) pyridine.inp -57.88808977114641 OK ( 1.76 sec) Ar-12.inp -20.98454527375586 OK ( 0.16 sec) Ar-6.inp -63.10192148105188 OK ( 0.46 sec) Ar-7.inp -63.10192148105186 OK ( 0.31 sec) Ar-8.inp -63.10192148105187 OK ( 0.41 sec) Ar-9.inp -63.29915444324065 OK ( 0.69 sec) Ar-10.inp -63.29916456439324 OK ( 0.66 sec) Ar-11.inp -63.29916456439324 OK ( 0.69 sec) Ar-13.inp -21.19887771998748 OK ( 1.78 sec) K2.inp -0.37652979291129 OK ( 1.23 sec) H2.inp -1.06345574964568 OK ( 0.31 sec) H2O-geoopt.inp -17.15265558923486 OK ( 1.47 sec) H2O-fixed.inp -17.15247383311388 OK ( 1.46 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.50 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.57 sec) H2-inpp.inp - OK ( 0.39 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.45 sec) core_pp_1.inp -17.06757316657722 OK ( 0.31 sec) core_pp_2.inp -16.52445511125474 OK ( 0.44 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.08 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.46 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.39 sec) H2O-none.inp -17.64549062021284 OK ( 0.28 sec) H2O-noheader.inp -17.64549062021284 OK ( 0.27 sec) h4.t1.inp -2.09271001057167 OK ( 0.38 sec) h4.t2.inp -1.16908577342979 OK ( 0.45 sec) h4.t3.inp -2.02728809228231 OK ( 0.40 sec) h4.t4.inp 2.20545334176725 OK ( 0.45 sec) h4.t5.inp -2.09271001057167 OK ( 0.37 sec) h2.t1.inp -1.13667556231480 OK ( 4.33 sec) h2.t2.inp -1.13667556231480 OK ( 4.87 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 19.62 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 0.81 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 1.05 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 1.13 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 1.13 sec) Ne_debug.inp -34.33457110273914 OK ( 4.40 sec) ghost_md.inp 0.00000000000000 OK ( 3.25 sec) hf.inp -19.51410572461069 OK ( 0.41 sec) He_PBE.inp -1.14398524502663 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-1 (61 of 248) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-1 (75 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673130 OK ( 34.64 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 24.29 sec) Hplus_dbl_cstr_md.inp -0.240556884150052 OK ( 14.56 sec) H2O_dbl_cstr_otcg.inp -17.21985837788911 OK ( 22.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ps-implicit-2-1 (62 of 248) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-6-2 (76 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 4.22 sec) wfn_mix_1.inp -16.04727317022039 OK ( 2.08 sec) wfn_mix_2.inp -17.19408422718461 OK ( 8.15 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 5.84 sec) wfn_mix_loc-1.inp -16.86459883779040 OK ( 3.25 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 6.82 sec) wfn_mix_loc_mark-1.inp -16.75084004876675 OK ( 2.12 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.93 sec) H2O-delta-01.inp -16.81088193411192 OK ( 10.60 sec) H2O-delta-02.inp -17.17819891050783 OK ( 5.53 sec) H2O-delta-03.inp -16.81088185881393 OK ( 13.83 sec) H2O-delta-04.inp -17.17819854564469 OK ( 6.35 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 9.35 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 4.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-rtp-3 (63 of 248) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-12 (77 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.19 sec) ch2o-2.inp -5.75087368892706 OK ( 0.10 sec) ch2o-3.inp -5.75463060809440 OK ( 0.31 sec) H+.inp 0.23499952945092 OK ( 0.76 sec) ch2o-4.inp -5.75087369849490 OK ( 0.31 sec) ch2o-5.inp -5.75463063389098 OK ( 1.26 sec) ch2o.inp -5.75087391751537 OK ( 0.14 sec) ch2o-r.inp -5.75087391754637 OK ( 0.10 sec) ch2o-p.inp -5.75087391754637 OK ( 0.12 sec) co.inp -5.04980895105760 OK ( 0.07 sec) h2o-1.inp -130.55701160134768 OK ( 3.12 sec) h2o-2.inp -130.54671457542992 OK ( 2.50 sec) h2o-3.inp -130.53135445145844 OK ( 2.91 sec) h2o-4.inp -130.55701202522687 OK ( 2.95 sec) h2o.inp -130.41378131485675 OK ( 1.20 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.76 sec) ch2o-ot1.inp -5.75817760657272 OK ( 0.21 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.15 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.16 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.20 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.15 sec) h2o-5.inp -130.55701160134768 OK ( 3.31 sec) test-lsd.inp -5.75878702495212 OK ( 0.86 sec) fa_atprop.inp -5.75463073188988 OK ( 0.23 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.08 sec) h2o_atprop.inp -130.55609411129316 OK ( 9.75 sec) h2o_md.inp -130.43511524968477 OK ( 6.26 sec) h2o_emd.inp -4.06522754234820 OK ( 2.52 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.76 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.15 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.81 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.72 sec) h2o_disp1.inp -130.41378131485675 OK ( 1.64 sec) h2o_disp2.inp -130.75835613183949 OK ( 1.80 sec) h2o_disp3.inp -130.76542984866686 OK ( 8.25 sec) h2o-6.inp -131.25337252595767 OK ( 7.34 sec) h2o-7.inp -131.26536755467669 OK ( 9.12 sec) h2o-atprop1.inp -130.77763634728404 OK ( 11.63 sec) h2o-atprop2.inp -131.68099550861814 OK ( 13.60 sec) h2o-atprop3.inp -131.33465894123020 OK ( 9.92 sec) c_kp1.inp -13.76936383448729 OK ( 12.13 sec) c_kp2.inp -13.76786043591554 OK ( 10.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/DFTB/regtest-scc (57 of 248) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-lvlshift (78 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.45 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 1.17 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 5.48 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 5.28 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.46 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.67 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 5.94 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.37 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.59 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.88 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 4.77 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 1.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-tddfpt (71 of 248) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-plus_u (79 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863478 OK ( 5.64 sec) argon06.inp -85.15930663357963 OK ( 2.68 sec) argon07.inp -84.99398235205155 OK ( 6.44 sec) argon08.inp -85.02799062154808 OK ( 6.43 sec) argon09.inp -85.03363749232174 OK ( 3.51 sec) argon10.inp -85.03362446785526 OK ( 3.85 sec) argon11.inp -84.67837136853494 OK ( 6.95 sec) argon12.inp -84.67843111943685 OK ( 9.58 sec) argon13.inp -84.82011842832178 OK ( 6.17 sec) argon14.inp -84.69943317947255 OK ( 5.05 sec) argon-beef.inp -42.46387625350550 OK ( 17.27 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.47 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 3.10 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 9.39 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dft-vdw-corr-3 (64 of 248) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ps-implicit-1-3 (80 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543703 OK ( 0.42 sec) geo_opt_cg_2pnt.inp -35.282422123859710 OK ( 0.38 sec) geo_opt_cg_fit.inp -35.282422125839972 OK ( 1.02 sec) geo_opt_cg_gold.inp -35.282422125930843 OK ( 0.95 sec) geo_opt_lbfgs.inp -35.282422125160906 OK ( 0.28 sec) cell_opt_direct_bfgs.inp -35.644084205321519 OK ( 0.66 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340640 OK ( 0.85 sec) cell_opt_direct_cg_gold.inp -35.644084195146768 OK ( 2.47 sec) cell_opt_direct_lbfgs.inp -35.644084204198769 OK ( 0.50 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653727 OK ( 2.90 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151087227 OK ( 1.62 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938363 OK ( 4.38 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203034801 OK ( 3.38 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084205363662 OK ( 1.57 sec) cs_geo_opt_bfgs.inp -34.165775691655014 OK ( 0.42 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242036 OK ( 0.55 sec) cs_geo_opt_cg_fit.inp -34.165775838192282 OK ( 1.46 sec) cs_geo_opt_cg_gold.inp -34.165775835825656 OK ( 1.35 sec) cs_geo_opt_lbfgs.inp -34.165775670048440 OK ( 0.23 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233448 OK ( 0.63 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049013 OK ( 0.77 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869390016 OK ( 2.35 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212150 OK ( 0.26 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767911 OK ( 1.48 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395726243700 OK ( 1.14 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859431376 OK ( 2.52 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865820847 OK ( 1.89 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395808162130 OK ( 1.13 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266242 OK ( 0.47 sec) cell_sym_cubic.inp -129.122479142562355 OK ( 2.15 sec) cell_sym_hexagonal.inp -129.052065330004098 OK ( 3.43 sec) cell_sym_monoclinic.inp -129.286370325598909 OK ( 3.91 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702803686 OK ( 3.73 sec) cell_sym_none.inp -129.286370295548011 OK ( 4.16 sec) cell_sym_orthorhombic.inp -129.286369452704406 OK ( 3.73 sec) cell_sym_rhombohedral.inp -129.034371050820283 OK ( 3.14 sec) cell_sym_tetragonal_ab.inp -129.236924430101851 OK ( 3.91 sec) cell_sym_tetragonal_ac.inp -129.221951291311143 OK ( 3.32 sec) cell_sym_tetragonal_bc.inp -129.123186086824461 OK ( 3.43 sec) cell_sym_tetragonal.inp -129.236924447849134 OK ( 3.28 sec) cell_sym_triclinic.inp -129.286370379362580 OK ( 3.18 sec) cell_opt_constraint_none.inp -1210.562919202624016 OK ( 1.42 sec) cell_opt_constraint_xy.inp -1210.460826328123858 OK ( 1.44 sec) cell_opt_constraint_z.inp -1210.524637046945145 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-opt (65 of 248) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-admm-4 (81 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227799 OK ( 14.02 sec) C-HF-q4-semi.inp 7.4532330250 OK ( 12.76 sec) C-rsPBE-q4-semi.inp 7.3738759829 OK ( 12.96 sec) C-rsPBE-q4-num.inp 7.3738759445 OK ( 4.12 sec) C-rsPBE-q4-num-herm.inp 7.3738759154 OK ( 2.62 sec) H-B3LYP-q1.inp 2.5428629293 OK ( 11.51 sec) O-B97-q6.inp 30.4819187968 OK ( 13.48 sec) O-PBE0-q6.inp 2055.4452133600 OK ( 23.72 sec) O_KG.inp 0.9385716530E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.08 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.35 sec) C_nlcc_3.inp 21.5244072250 OK ( 6.69 sec) C_nlcc_4.inp 1463.9411501276 OK ( 46.74 sec) upf1.inp -5.352864657647 OK ( 0.82 sec) upf2.inp -5.363886120382 OK ( 0.56 sec) ecp1.inp -5.362932801635 OK ( 0.07 sec) ecp2.inp -5.362932801635 OK ( 0.09 sec) ecp3.inp -14.882766372377 OK ( 0.10 sec) C_basis1.inp -37.747721651890 OK ( 0.22 sec) C_basis2.inp -37.728835366125 OK ( 0.08 sec) C_basis3.inp -13.923782735900 OK ( 0.32 sec) C_grb.inp -5.360945665362 OK ( 0.55 sec) Li_NLCC.inp 0.5527955347 OK ( 1.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/ATOM/regtest-pseudo (56 of 248) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/ATOM/regtest-1 (82 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414315 OK ( 13.92 sec) H2-block-02.inp -5.92585104414315 OK ( 13.45 sec) H2-block-03.inp -5.92585104414315 OK ( 12.96 sec) H2-block-04.inp -5.92585104414315 OK ( 16.58 sec) H2-block-05.inp -6.05772455347402 OK ( 5.17 sec) H2-block-06.inp -5.79943194406138 OK ( 34.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hfx-block (66 of 248) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gw-ic-model (83 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 5.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gw-ic-model (83 of 248) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-almo-md (84 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055449 OK ( 4.10 sec) H2O-ls-emd-ewindow.inp 0.05293807927656 OK ( 2.78 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 1.37 sec) H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 1.47 sec) H2O-ls-rtp.inp -17.08907732640686 OK ( 2.44 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 0.80 sec) H2O-ls-emd-scf-restart.inp -17.08906866055449 OK ( 1.15 sec) H2O-ls-emd-mcweeny.inp -17.08906866055454 OK ( 3.82 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336026 OK ( 1.11 sec) emd-KG.inp -18.11820168793887 OK ( 2.13 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 2.03 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 2.13 sec) H2O-ls-emd-mixing.inp -17.08894042535666 OK ( 6.33 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817138 OK ( 71.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ls-rtp (67 of 248) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-pao-1 (85 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.02 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443194966 OK ( 13.31 sec) 3H2_PBE.inp -0.79527067237464 OK ( 33.33 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 16.43 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 26.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-xc (69 of 248) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ri-mp2 (86 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 92.72 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 19.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/SE/regtest-force-mixing (68 of 248) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-almo-2 (87 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 7.38 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 18.00 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 5.78 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.40 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.37 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 3.00 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 6.67 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 3.32 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 3.90 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 3.87 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.83 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 3.44 sec) water_xTB.inp 0.185374E+00 OK ( 10.34 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 10.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-tddfpt-stda (72 of 248) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nonortho (88 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072627 OK ( 16.58 sec) CH3-PBE0.inp -7.36936246289276 OK ( 14.20 sec) CH3-PBE0_TC.inp -7.35880126708418 OK ( 25.87 sec) CH4-HSE06.inp -8.07752172778370 OK ( 9.40 sec) CH4-PBE0.inp -8.07859057522363 OK ( 6.92 sec) CH4-PBE0_TC.inp -8.06493647353890 OK ( 14.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hfx-wfn-fitting (70 of 248) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gapw-4 (89 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271708 OK ( 0.47 sec) H2O-qmmm-gauss-1.inp -16.70851092183910 OK ( 7.25 sec) H2O-qmmm-gauss-2.inp -16.86188849951897 OK ( 1.08 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 1.37 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 2.25 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 1.02 sec) H2O-qmmm-gauss-6.inp -16.78375982392697 OK ( 1.01 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 0.94 sec) H2O-qmmm-gauss-8.inp -16.87501328402680 OK ( 0.97 sec) H2O-qmmm-gauss-9.inp -16.69361998788067 OK ( 0.84 sec) H2O-qmmm-gauss-10.inp -16.76034008277382 OK ( 0.56 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.15 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 0.63 sec) H2O-qmmm-gauss-13.inp -16.67363982385441 OK ( 1.69 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.31 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.26 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.71 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.51 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.52 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.19 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.29 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 15.32 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359775 OK ( 20.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-1 (75 of 248) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/SE/regtest (90 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249488 OK ( 13.52 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 12.55 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272541 OK ( 12.84 sec) si8_noort_broy_wc_direct_ene.inp 555.1772184289 OK ( 12.32 sec) si8_lsd_broy_stm.inp -30.92831595105480 OK ( 5.02 sec) si8_lsd_broy_wc_ene.inp 1440.4657846134 OK ( 4.12 sec) si8_lsd_broy_wc.inp 2032.3804970262 OK ( 4.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-6-2 (76 of 248) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-7-2 (91 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886949 OK ( 34.77 sec) H2O_mixed_periodic_planar.inp -17.23057683721551 OK ( 32.34 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 17.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ps-implicit-2-2 (74 of 248) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nmr-uks-1 (92 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/ATOM/regtest-1 Ac.inp -24338.791030113956 OK ( 0.08 sec) Ag.inp -5315.691187428843 OK ( 0.42 sec) Al.inp -242.815232497790 OK ( 0.27 sec) Am.inp -30427.792798441518 OK ( 0.53 sec) Ar.inp -526.694446799817 OK ( 0.23 sec) As.inp -2260.822276847671 OK ( 0.36 sec) At.inp -21838.167125322652 OK ( 0.06 sec) Au.inp -19017.203789897994 OK ( 0.16 sec) Ba.inp -8135.267022793080 OK ( 0.11 sec) Be.inp -12.028666750855 OK ( 0.06 sec) Bi.inp -21538.492056252271 OK ( 0.60 sec) B.inp -24.642996122822 OK ( 0.27 sec) Bk.inp -29092.102935137122 OK ( 0.26 sec) Br.inp -2573.230344502086 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.09 sec) Cd.inp -4755.162250522529 OK ( 0.03 sec) Ce.inp -7580.953295739564 OK ( 0.19 sec) Cf.inp -32945.088998310523 OK ( 0.12 sec) C.inp -37.800453482379 OK ( 0.24 sec) Cl.inp -12.014421996940 OK ( 0.07 sec) Cm.inp -32145.587504855070 OK ( 0.11 sec) Co.inp -1380.064008932947 OK ( 0.23 sec) Cr.inp -1048.280115347597 OK ( 0.24 sec) Cs.inp -7783.852858866915 OK ( 0.32 sec) Cu.inp -1660.947580362262 OK ( 0.44 sec) Dy.inp -12424.359254432287 OK ( 0.28 sec) Er.inp -13365.376348109579 OK ( 0.28 sec) Es.inp -28975.418149043009 OK ( 0.03 sec) Eu.inp -11038.900942216129 OK ( 0.30 sec) Fe.inp -1269.185907354047 OK ( 0.05 sec) F.inp -24.155930244393 OK ( 0.09 sec) Fm.inp -31274.345815344739 OK ( 0.27 sec) Fr.inp -24256.533496929995 OK ( 0.28 sec) Ga.inp -141.305136524845 OK ( 0.10 sec) Gd.inp -10382.687670791556 OK ( 0.22 sec) Ge.inp -2076.605271023549 OK ( 0.56 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084757 OK ( 0.17 sec) Hg.inp -18489.969415112246 OK ( 0.59 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656402 OK ( 0.29 sec) I.inp -6277.337937891357 OK ( 0.03 sec) In.inp -5742.002592064516 OK ( 0.28 sec) Ir.inp -16809.392853649329 OK ( 0.32 sec) K.inp -599.894767798057 OK ( 0.02 sec) Kr.inp -1202.238539503375 OK ( 0.09 sec) La.inp -8907.178393448063 OK ( 0.10 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558776 OK ( 0.14 sec) Lu.inp -13847.754838320010 OK ( 0.11 sec) Md.inp -32034.920390459196 OK ( 0.16 sec) Mg.inp -199.838235999810 OK ( 0.03 sec) Mn.inp -1148.426745992359 OK ( 0.20 sec) Mo.inp -7.280764062212 OK ( 0.09 sec) Na.inp -162.164361900050 OK ( 0.58 sec) Nb.inp -3788.706944734593 OK ( 0.17 sec) Nd.inp -9285.360557295486 OK ( 0.54 sec) Ne.inp -128.741292431383 OK ( 0.44 sec) Ni.inp -1507.584369129009 OK ( 0.42 sec) N.inp -54.324392743876 OK ( 0.09 sec) No.inp -32781.062987846977 OK ( 0.10 sec) Np.inp -26324.227023421914 OK ( 0.12 sec) O.inp -74.916452218172 OK ( 0.08 sec) Os.inp -16293.593739778878 OK ( 0.19 sec) Pa.inp -25009.637645804338 OK ( 0.19 sec) Pb.inp -19523.620036653567 OK ( 0.36 sec) Pd.inp -4937.941493761916 OK ( 0.41 sec) P.inp -341.025422074614 OK ( 0.68 sec) Pm.inp -9651.249736044894 OK ( 0.26 sec) Po.inp -20670.502303047495 OK ( 0.22 sec) Pr.inp -8895.969300207913 OK ( 0.20 sec) Pt.inp -16995.855824396465 OK ( 0.19 sec) Pu.inp -27028.459891878822 OK ( 0.42 sec) Ra.inp -14723.104398983776 OK ( 0.12 sec) Rb.inp -2936.319637163679 OK ( 0.51 sec) Re.inp -15779.783125021431 OK ( 0.11 sec) Rh.inp -4682.991529519682 OK ( 0.07 sec) Rn.inp -21819.776384259418 OK ( 0.54 sec) Ru.inp -4438.882360361496 OK ( 0.23 sec) Sb.inp -6310.230407621428 OK ( 0.21 sec) Sc.inp -758.665287388328 OK ( 0.17 sec) Se.inp -2401.120959563848 OK ( 0.32 sec) Si.inp -289.360567005379 OK ( 0.24 sec) S.inp -398.093297681922 OK ( 0.24 sec) Sm.inp -10038.122558654832 OK ( 0.45 sec) Sn.inp -6019.814831869672 OK ( 0.24 sec) Sr.inp -3129.388218546492 OK ( 0.18 sec) Ta.inp -14795.474901677355 OK ( 0.27 sec) Tb.inp -11229.649115708364 OK ( 0.13 sec) Tc.inp -4206.714144398888 OK ( 0.10 sec) Te.inp -6614.277191170423 OK ( 0.33 sec) Th.inp -24362.665311389992 OK ( 0.36 sec) Ti.inp -849.069869775764 OK ( 0.29 sec) Tl.inp -18964.980392422673 OK ( 0.14 sec) Tm.inp -12943.673231341290 OK ( 0.42 sec) U.inp -25598.130377186091 OK ( 0.73 sec) V.inp -941.660675122607 OK ( 0.07 sec) W.inp -15283.018032218450 OK ( 0.21 sec) Xe.inp -5307.534782330833 OK ( 0.19 sec) Yb.inp -13395.794054369188 OK ( 0.14 sec) Y.inp -3333.557345854177 OK ( 0.11 sec) Zn.inp -1699.535304184784 OK ( 0.08 sec) Zr.inp -3536.662607697576 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/ATOM/regtest-1 (82 of 248) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hfx-periodic (93 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581143 OK ( 6.44 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 5.83 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454130 OK ( 5.79 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473406 OK ( 10.75 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581142 OK ( 3.70 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997488 OK ( 4.60 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454521 OK ( 6.16 sec) H2O-tpssx_libxc.inp -33.88300963207325 OK ( 2.17 sec) diamond_br89_libxc_uks.inp -11.06581614935770 OK ( 27.14 sec) diamond_br89_libxc.inp -11.06581614935770 OK ( 14.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-libxc (73 of 248) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hybrid-4 (94 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.12 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.20 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.12 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.14 sec) water_massive.inp -0.643671130284E+01 OK ( 1.09 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.22 sec) acn-3.inp - OK ( 1.00 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.17 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.14 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.16 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.15 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.59 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.51 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.74 sec) test_pair.inp -0.138093943980071 OK ( 0.08 sec) test_ub1.inp 3.217393655177664 OK ( 0.02 sec) test_ub2.inp 2.580760859555949 OK ( 0.02 sec) mfi.inp 0.433855168086E+00 OK ( 0.95 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.22 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.12 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.16 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.12 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.17 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.48 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.46 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.35 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.30 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.59 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.64 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.76 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.58 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.63 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.21 sec) interface.inp -0.582242994901E+00 OK ( 0.08 sec) interface-2.inp - OK ( 0.09 sec) mfi_geo.inp 0.1229559807 OK ( 0.85 sec) mfi_geo2.inp 0.0119785072 OK ( 1.11 sec) mfi_geo3.inp 0.0000039863 OK ( 1.83 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.02 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.00 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.85 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.06 sec) argon_opt_cell.inp -0.1961397901 OK ( 6.99 sec) argon_opt_cell_ks.inp -0.1951755576 OK ( 5.39 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.17 sec) Si_tersoff.inp -4.9278652447 OK ( 1.91 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.41 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.54 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.11 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.11 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-12 (77 of 248) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gapw (95 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133890 OK ( 2.14 sec) H2O-rks-otcg.inp 0.00810424611760 OK ( 2.58 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 2.00 sec) H2O-uks-otcg.inp 0.00708256763041 OK ( 3.71 sec) H2O-rks-diag-mulliken.inp 0.04016461184324 OK ( 2.17 sec) H2O-rks-otcg-mulliken.inp 0.04016161500954 OK ( 3.12 sec) H2O-uks-diag-mulliken.inp 0.04340477284228 OK ( 2.45 sec) H2O-uks-otcg-mulliken.inp 0.04340807278367 OK ( 3.53 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 1.05 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.24 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 1.24 sec) H2O-uks-otcg-lowdin.inp 0.03279099850763 OK ( 1.49 sec) H2O-rks-u_ramping.inp 0.04016157928987 OK ( 6.72 sec) H2O-uks-u_ramping.inp 0.04016672583800 OK ( 11.13 sec) H2O-rks-u_ramping_reset.inp 0.04016030389300 OK ( 8.76 sec) H2O-uks-u_ramping_reset.inp 0.04016518528019 OK ( 13.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-plus_u (79 of 248) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nmr-6 (96 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653805 OK ( 12.93 sec) almo-md-full-x-then-scf.inp -136.986095053499355 OK ( 18.29 sec) almo-md-no-aspc.inp -136.473484271103132 OK ( 6.35 sec) xalmo-scf-md.inp -136.705599282831770 OK ( 11.63 sec) almo-md.inp -136.622582483465862 OK ( 6.92 sec) almo-md-wannier.inp -136.473478972490227 OK ( 4.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-almo-md (84 of 248) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ot-1 (97 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 5.60 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824592 OK ( 4.30 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540838 OK ( 4.21 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824591 OK ( 4.83 sec) MD-1.inp -8.09070010110668 OK ( 18.18 sec) MD-2_OT.inp -8.08815690727663 OK ( 17.27 sec) MD-2_no_OT.inp -8.08817594712531 OK ( 17.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-admm-4 (81 of 248) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest-2-2 (98 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222236 OK ( 9.63 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 9.53 sec) c2h2-gpw-off.inp -12.47387109222236 OK ( 10.67 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.75 sec) c2h2-gpw-reduce.inp -12.47387109222236 OK ( 9.29 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.04 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 9.64 sec) c2h2-gpw-restore.inp 0.261219 OK ( 9.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-lvlshift (78 of 248) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gapw-1 (99 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911983 OK ( 1.23 sec) H2_pao_exp.inp -1.160920889690756 OK ( 12.75 sec) H2_pao_fock.inp -1.160920879044542 OK ( 10.84 sec) H2_pao_rotinv.inp -1.160920882471315 OK ( 3.65 sec) H2_pao_gth.inp -1.160920853938505 OK ( 7.97 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.85 sec) H2_pao_exp_checkgrad.inp - OK ( 1.80 sec) H2_pao_fock_checkgrad.inp - OK ( 3.32 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.32 sec) H2_pao_gth_checkgrad.inp - OK ( 6.64 sec) H2_pao_fock_checkforces.inp - OK ( 3.83 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.94 sec) H2O_hybrid_ML.inp -17.187378917425537 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-pao-1 (85 of 248) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ps-implicit-1-1 (100 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 20.59 sec) Ar_mixed_planar.inp -21.07446762463986 OK ( 17.49 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739782 OK ( 2.63 sec) Ar_spatial_dep_dielec.inp -33.08869360710988 OK ( 11.67 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 37.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ps-implicit-1-3 (80 of 248) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-pao-4 (101 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nonortho graphite.inp -0.192814784400E+02 OK ( 1.20 sec) graphite2.inp -0.192700098677E+02 OK ( 1.34 sec) graphite3.inp -0.192814784401E+02 OK ( 1.24 sec) graphite-stm.inp - OK ( 9.48 sec) graphite-lumo.inp -15.517030 OK ( 2.35 sec) graph_b111.inp 2.15955388E+01 OK ( 12.98 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 18.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nonortho (88 of 248) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-kind (102 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.13 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420373 OK ( 0.20 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.38 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310740 OK ( 0.31 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672401 OK ( 0.43 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742037 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839879 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699365 OK ( 0.63 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934920 OK ( 0.61 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535950 OK ( 0.38 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410303 OK ( 0.28 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843899 OK ( 0.45 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997892 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055735 OK ( 0.35 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735395 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.60 sec) UO2-switch2binary_restart-1.inp -77.426302152735019 OK ( 0.51 sec) UO2-switch2binary_restart-2.inp -77.379440574248136 OK ( 0.46 sec) UO2-switch2binary_restart-3.inp -77.372160495539987 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763579 OK ( 0.55 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559144 OK ( 0.53 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520795 OK ( 0.90 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293532 OK ( 1.12 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 1.25 sec) UO2-2x2x2-genpot_units.inp -77.461096432231287 OK ( 0.54 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232723 OK ( 0.38 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309770 OK ( 0.54 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722274 OK ( 0.36 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219511 OK ( 0.89 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455232 OK ( 0.36 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101404 OK ( 0.51 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553617999 OK ( 0.43 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460007 OK ( 0.69 sec) UO2-2x2x2-cascade-1.inp -77.223324647988520 OK ( 3.17 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455289 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115263 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089809 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972966 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232624 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377340 OK ( 0.55 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543814 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915152 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499203 OK ( 0.28 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070751 OK ( 0.32 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067596 OK ( 0.25 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070907 OK ( 0.22 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845042 OK ( 0.62 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827853398 OK ( 0.25 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855132 OK ( 0.28 sec) UO2-4x4x4-fixd.inp -619.588154772237999 OK ( 0.78 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.29 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.28 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.78 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-7-2 (91 of 248) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-polar (103 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557669712708 OK ( 12.72 sec) RI_MP2_H2O_MME.inp -17.054236987683787 OK ( 4.79 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834585 OK ( 9.14 sec) RI_MP2_CH3.inp -7.284101370683140 OK ( 6.21 sec) opt_basis_O_ext_init.inp -0.09704622634041 OK ( 9.17 sec) opt_basis_O_auto_gen.inp -0.09700205201932 OK ( 9.95 sec) opt_basis_O_num_func.inp -0.09706561258061 OK ( 8.65 sec) RI_MP2_CH3_auto.inp -7.283986189880405 OK ( 6.49 sec) RI_MP2_H2O_svd.inp -17.049450983959119 OK ( 5.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ri-mp2 (86 of 248) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-5 (104 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414225 OK ( 0.67 sec) H2O-gapw-all.inp -75.88129901176882 OK ( 0.77 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.42 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.46 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.42 sec) H2O-gapwxc-gth.inp -17.16421780562203 OK ( 1.52 sec) H2S-gapw.inp -11.26886317833802 OK ( 0.67 sec) HF_gapw_all_LB.inp -98.78814781391492 OK ( 0.93 sec) OF_gapw_all_lsd_LB.inp -174.10093735008547 OK ( 2.48 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.49 sec) He2-all.inp -5.00398521082518 OK ( 0.84 sec) He2-all-md.inp -5.02915069972336 OK ( 3.85 sec) H2O-gapw-gth-pvh.inp -17.16034506414226 OK ( 0.73 sec) H2O-gapw-all_noortho.inp -75.88145710711673 OK ( 1.19 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.59 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.49 sec) Be_GAPW.inp -14.78558413889781 OK ( 0.48 sec) Na_atom.inp -154.80563563672462 OK ( 2.33 sec) h2o_dist.inp -17.10541211310300 OK ( 2.31 sec) H2S-gapw-gop.inp -11.25667348915581 OK ( 1.69 sec) H2S-gapw-ot.inp -11.03318649902915 OK ( 0.74 sec) H2S-gapw-gop-ot.inp -11.25777225793773 OK ( 1.84 sec) xrd.inp - OK ( 1.13 sec) HF_gapw_TPSS.inp -100.48458714819591 OK ( 17.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gapw (95 of 248) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nmr-1 (105 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gapw-4 CO.inp -111.98853660284671 OK ( 0.82 sec) CO_xastpxfh.inp -92.34078808086267 OK ( 2.18 sec) CO_xastpxfh_locall.inp -92.76703520816100 OK ( 2.79 sec) CO_xastpxfh_150Ry.inp -92.84739365620324 OK ( 3.72 sec) CO_xastpxfh_pdos.inp -92.34078808086251 OK ( 2.59 sec) H2O_gpw.inp -17.10774257571108 OK ( 3.40 sec) Ne-BP.inp -128.04346037104048 OK ( 3.16 sec) H2O_gpw_full_gapw.inp -17.10774257571098 OK ( 4.00 sec) H2O_Onopaw.inp -17.10774257571087 OK ( 3.69 sec) H2O_allnopaw.inp -16.14000416612716 OK ( 12.38 sec) H2O_Hnopaw_pp.inp -14.67461511721950 OK ( 0.36 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.58 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.73 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.82 sec) H2O_Onopaw_gop.inp -17.10699808931049 OK ( 2.86 sec) Fe.inp -1169.32261586004211 OK ( 0.66 sec) H2O_constant_extpot_GAPW.inp -17.15693243216038 OK ( 4.07 sec) H2O_uniform_efield_GAPW.inp -17.15696477358602 OK ( 7.91 sec) O2_xas_beta_spin.inp -20.79715367779689 OK ( 6.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gapw-4 (89 of 248) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ot-2 (106 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681316E+03 OK ( 5.36 sec) O2-UKS-NMR-2.inp 0.681804E+03 OK ( 5.96 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 5.91 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.36 sec) O2-UKS-NMR-5.inp 0.681804E+03 OK ( 6.41 sec) O2-UKS-NMR-6.inp 0.681851E+03 OK ( 5.26 sec) O2-UKS-NMR-7.inp 0.681055E+03 OK ( 5.97 sec) O2-UKS-NMR-8.inp 0.681851E+03 OK ( 6.11 sec) O2-UKS-NMR-9.inp 0.681222E+03 OK ( 4.93 sec) O2-UKS-NMR-10.inp 0.681231E+03 OK ( 5.54 sec) O2-UKS-NMR-11.inp 0.681849E+03 OK ( 5.66 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 5.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nmr-uks-1 (92 of 248) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-almo-1 (107 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.12 sec) CH4-PBE0_TC.inp -7.94392207396072 OK ( 5.54 sec) CH3-PBE0_TC.inp -7.34351803812913 OK ( 7.34 sec) CH3-PBE0_TC_LRC.inp -7.35848767040133 OK ( 10.77 sec) CH4-PBE0_TC_LRC.inp -7.96099821194766 OK ( 7.90 sec) farming-1.inp - OK ( 12.37 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853540 OK ( 1.71 sec) Ne-periodic-shortrange.inp -772.98184640120996 OK ( 10.50 sec) wB97X-V.inp -1.11098988553660 OK ( 3.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hybrid-4 (94 of 248) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-1-4 (108 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501113 OK ( 2.73 sec) H2O-trunc-auto.inp -75.99943504501114 OK ( 2.82 sec) H2O-coul-0.inp -76.02314790926954 OK ( 1.97 sec) H2O-trunc-auto-md.inp -0.752385976549E+02 OK ( 5.09 sec) CH3-trunc-auto.inp -39.13005530521968 OK ( 4.01 sec) CH3-trunc-1.inp -39.36116309758004 OK ( 4.00 sec) CH3-trunc-auto-md.inp -0.387264302095E+02 OK ( 8.95 sec) CH3-coul-0.inp -39.39910229688938 OK ( 4.20 sec) h2o-respa.inp -76.02310918726108 OK ( 18.97 sec) h2o-respa_restart.inp -76.02267217092387 OK ( 12.98 sec) H2O-id-auto.inp -88.00800458674925 OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hfx-periodic (93 of 248) done in 72.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.53 sec) mol.inp -0.713831957463E+02 OK ( 20.98 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.20 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.26 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.05 sec) water_3_fdbg.inp -348.94150458005095 OK ( 1.26 sec) water_3_fdbg_inv.inp -352.12828908277061 OK ( 1.23 sec) water_3_full.inp -12.8190719912 OK ( 0.74 sec) water_3_full_num.inp -12.8190719693 OK ( 0.69 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.61 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.62 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.65 sec) zwitt.inp -0.336338875788E+02 OK ( 3.65 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 7.58 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.18 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 7.38 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 8.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/SE/regtest (90 of 248) done in 78.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 1.99 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.25 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.49 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.38 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.62 sec) no-gapw-1.inp 0.243661E+04 OK ( 4.18 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.12 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.83 sec) no-gapw-4.inp 0.380131E+03 OK ( 3.85 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.54 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.35 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.36 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 4.72 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 5.19 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.26 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.87 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.31 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.06 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.33 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.52 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.37 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nmr-6 (96 of 248) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest-3-4 (109 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mp2-3 (110 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sccs-2 (111 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ot-1 H2O.inp -17.13993294311398 OK ( 1.32 sec) H2O-print.inp -17.13993294311398 OK ( 3.27 sec) H2O-OT-1.inp -17.13993288675955 OK ( 1.44 sec) H2O-OT-2.inp -17.13993271133303 OK ( 1.21 sec) H2O-OT-3.inp -17.14010565288814 OK ( 4.73 sec) H2O-OT-4.inp -17.13983663795007 OK ( 0.81 sec) H2O-OT-5.inp -17.14028119979764 OK ( 0.47 sec) H2O-OT-6.inp -17.14023441029536 OK ( 2.36 sec) H2-1.inp -0.81434928939886 OK ( 1.66 sec) H2-2.inp -0.80551808334119 OK ( 1.36 sec) H2-3.inp -0.81893458480537 OK ( 1.68 sec) Ar-14.inp -20.95260103651541 OK ( 0.29 sec) Ar-15.inp -20.94915328744440 OK ( 0.42 sec) Ar-16.inp -20.95260103651541 OK ( 0.32 sec) Ar-17.inp -20.94915310647808 OK ( 0.30 sec) Ar-18.inp -20.95260103651541 OK ( 0.29 sec) Ar-19.inp -20.94915329488925 OK ( 0.39 sec) Ar-20.inp -20.95260103651541 OK ( 0.29 sec) Ar-21.inp -20.94915329581158 OK ( 0.39 sec) H2O-7.inp -16.61131961071498 OK ( 0.44 sec) H2O-8.inp -16.81098264028681 OK ( 1.52 sec) H2O-9.inp -16.81101028499616 OK ( 0.93 sec) H2O-10.inp -16.81101154767017 OK ( 1.05 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 2.20 sec) H2O-OT-ASPC-2.inp -17.13994191007621 OK ( 1.67 sec) H2O-OT-ASPC-3.inp -17.13994199188304 OK ( 2.32 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 2.22 sec) H2O-OT-ASPC-5.inp -17.13993068757217 OK ( 1.22 sec) H2O-OT-ASPC-6.inp -17.13941008471565 OK ( 1.18 sec) H2O-bs_input.inp -17.13993294311399 OK ( 1.18 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 2.40 sec) H2O-broyden-2.inp -17.16049547957358 OK ( 2.39 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 1.70 sec) H2O-magnetic.inp 0.00000000 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ot-1 (97 of 248) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dm-ls-scf-3 (112 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992174 OK ( 3.67 sec) almo-no-deloc.inp -137.557304848837788 OK ( 3.47 sec) s-almo-no-deloc.inp -376.101195076451802 OK ( 5.81 sec) s-almo-no-deloc-odd-ne.inp -115.255611348790538 OK ( 5.54 sec) FH-chain.inp -98.108319996672009 OK ( 4.42 sec) ion-pair.inp -115.006279649268421 OK ( 41.08 sec) LiF.inp -127.539319485650651 OK ( 10.29 sec) zero-electron-frag.inp -98.728605260047260 OK ( 6.55 sec) matrix-iterate.inp -127.379124535900843 OK ( 12.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-almo-2 (87 of 248) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hole-funct (113 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246764 OK ( 2.55 sec) ZrF2-PM6.inp -986.05934590957361 OK ( 0.64 sec) Hg_cat.inp -17.60873200000000 OK ( 0.11 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec) Fe2.inp -841.18110698087844 OK ( 0.17 sec) FeC.inp -545.05816363206486 OK ( 0.16 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.18 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.14 sec) FeH_8cat.inp -46.77363824958209 OK ( 0.12 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348491 OK ( 2.50 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488246764 OK ( 2.19 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.03 sec) c2h5cl.inp -567.95662868872830 OK ( 11.73 sec) sio2.inp -655.26147156431989 OK ( 3.75 sec) stp1.inp -1789.84713338782421 OK ( 0.17 sec) stp2.inp -1866.80999960500799 OK ( 0.26 sec) stp3.inp -1830.57737362865350 OK ( 0.24 sec) stp4.inp -1855.59205973407597 OK ( 0.23 sec) stp6.inp -1789.84713338782421 OK ( 0.20 sec) scan_zn_1w_cp2k.inp -282.31129947389320 OK ( 2.16 sec) zn_1w_debug.inp -329.29454943711744 OK ( 10.27 sec) H2O-32.inp -10178.11028409506071 OK ( 4.71 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.27 sec) 2h2o_disp1.inp -649.05174548613763 OK ( 0.17 sec) 2h2o_disp2.inp -649.05174548613763 OK ( 0.20 sec) 2h2o_disp3.inp -649.14047694571298 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest-2-2 (98 of 248) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/MC/regtest (114 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-kind ch2o_1.inp -22.56644338703076 OK ( 0.60 sec) ch2o_2.inp -22.56644338703079 OK ( 0.60 sec) ch2o_3.inp -59.93603129436818 OK ( 0.57 sec) ch2o_4.inp -59.93603129436891 OK ( 0.65 sec) ch2o_5.inp -22.56644338703079 OK ( 0.67 sec) ch2o_6.inp -59.93603129436857 OK ( 0.73 sec) ch2o_7.inp -22.56644338703076 OK ( 0.58 sec) ch2o_8.inp -22.56644338703076 OK ( 0.61 sec) ch2o_9.inp -22.56644338703077 OK ( 0.61 sec) H2_upf.inp -1.13501864711353 OK ( 8.06 sec) H2O_upf.inp -17.11482942532376 OK ( 12.50 sec) CH2O_upf.inp -22.74204003994775 OK ( 15.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-kind (102 of 248) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest-3-2 (115 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549434 OK ( 12.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sccs-2 (111 of 248) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-bs (116 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005035 OK ( 6.31 sec) H2_dist_0.9_pao.inp -1.153696829898636 OK ( 6.89 sec) H2_dist_1.2_pao.inp -1.105593015894114 OK ( 6.06 sec) H2_dist_0.9_GP.inp -1.153605590904544 OK ( 0.72 sec) H2_dist_0.9_NN.inp -1.153602373735747 OK ( 3.13 sec) H2_dist_0.9_LAZY.inp -1.153510619361262 OK ( 0.67 sec) H2_GP_pot_checkforces.inp - OK ( 4.24 sec) H2_GP_overlap_checkforces.inp - OK ( 3.72 sec) H2_GP_r12_checkforces.inp - OK ( 4.38 sec) H2_LAZY_checkforces.inp - OK ( 4.58 sec) H2_NN_r12_checkforces.inp - OK ( 5.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-pao-4 (101 of 248) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dft-filtermat (117 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.49 sec) h2o_LRraman_loc.inp 0.00915 OK ( 9.56 sec) h2o_LRraman_noort.inp 0.02330 OK ( 2.87 sec) H2O_md_polar.inp 0.63549 OK ( 20.97 sec) xTB_LRraman.inp 0.00624 OK ( 0.25 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.23 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 2.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-polar (103 of 248) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nmr-4 (118 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gapw-1 CO.inp -110.24233125204853 OK ( 0.41 sec) CO_xastphh.inp -100.25171072119454 OK ( 0.61 sec) CO_xastphh_r.inp -90.51322995242353 OK ( 1.40 sec) CO_xastpfh.inp -79.09997117400219 OK ( 1.70 sec) CH3SH_xastpfh_overlap.inp -430.51912534155173 OK ( 16.05 sec) CH3SH_xastpfh_list.inp -430.51907934798282 OK ( 4.49 sec) c8_pmix_gapw_all.inp -302.63376739633406 OK ( 6.35 sec) c8_pmix_gapw_all_xashh.inp -297.77088288763804 OK ( 5.36 sec) c8_broy_gapw_all.inp -303.76231051465669 OK ( 1.40 sec) c8_broy_gapw_all_xashh.inp -296.95066303780601 OK ( 12.92 sec) CO_xastpfh_gsot.inp -79.09997113686535 OK ( 2.68 sec) CO_xastpflex.inp -104.77564814885729 OK ( 6.13 sec) CO_xastpflex_c0.3l0.7.inp -96.35059659857706 OK ( 1.16 sec) CO_xastpflex_c0.3.inp -96.24333752602617 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gapw-1 (99 of 248) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-7 (119 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725372268 OK ( 7.16 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 8.50 sec) Ar_mixed_cuboidal.inp -21.07447022552328 OK ( 17.25 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 17.17 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 1.97 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 1.75 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550815 OK ( 4.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ps-implicit-1-1 (100 of 248) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-pol (120 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878427 OK ( 7.55 sec) CH3_GPW.inp -7.299545357465922 OK ( 12.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mp2-3 (110 of 248) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-6 (121 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.67 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.26 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.60 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.67 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.20 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.75 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.78 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.68 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.64 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.29 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.67 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.96 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.69 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.29 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 10.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nmr-1 (105 of 248) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ps-implicit-1-2 (122 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336531 OK ( 2.36 sec) almo-guess.inp -137.653042893416284 OK ( 6.64 sec) almo-scf.inp -137.652214083887685 OK ( 7.29 sec) almo-d.inp -85.963944793643947 OK ( 12.97 sec) almo-fullx.inp -137.653899517584392 OK ( 3.12 sec) almo-fullx-then-scf.inp -137.653043387705878 OK ( 5.30 sec) almo-then-wannier.inp -137.653091046048417 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-almo-1 (107 of 248) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest-2-1 (123 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931219 OK ( 3.99 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832470 OK ( 4.84 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 0.94 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 0.91 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.33 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729355 OK ( 1.76 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821464 OK ( 0.89 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835152 OK ( 5.23 sec) CH_GV09_1.0.inp -4.43307760724301 OK ( 9.04 sec) H2O_GV09_1.0.inp -13.36025091212361 OK ( 11.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hole-funct (113 of 248) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dft-vdw-corr-2 (124 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173586 OK ( 0.37 sec) N3-2.inp -29.65932125330181 OK ( 1.60 sec) N3-3.inp -29.49104040683042 OK ( 2.02 sec) N3-4.inp -29.21393266860810 OK ( 1.92 sec) N3-5.inp -29.50636857428963 OK ( 3.76 sec) N3-6.inp -29.47155900778890 OK ( 2.02 sec) N3-7.inp -29.34245996481012 OK ( 2.57 sec) N3-8.inp -27.49588880556095 OK ( 1.67 sec) N3-9.inp -29.51855129921829 OK ( 1.53 sec) N3-10.inp -29.76885496572601 OK ( 1.08 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 0.70 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 0.81 sec) H-1.inp -0.48747822927140 OK ( 0.32 sec) H-2.inp -0.48747588716604 OK ( 0.30 sec) H2O-1.inp -15.42239209734337 OK ( 0.31 sec) H2O.inp -17.16150637177860 OK ( 1.00 sec) H2O-dist-1.inp -34.28553811387586 OK ( 0.59 sec) H2O-dist-2.inp -34.28553811387585 OK ( 0.58 sec) H2O-dist-3.inp -34.28553811387586 OK ( 0.61 sec) H2O-dist-4.inp -34.28553811387584 OK ( 0.51 sec) H2O-dist-8.inp -33.47012389900127 OK ( 0.24 sec) H2_trip.inp -0.71619563505473 OK ( 0.64 sec) C-sic-1.inp -5.25260234791276 OK ( 1.45 sec) C-sic-2.inp -5.28420620593516 OK ( 0.98 sec) C_ot.inp -5.33746454516253 OK ( 0.44 sec) C_fermi.inp -5.34109284627945 OK ( 0.37 sec) Al_fermi.inp -8.17296838750618 OK ( 1.68 sec) H2O-plan-2.inp - OK ( 2.07 sec) H2O-plan-3.inp - OK ( 18.81 sec) H2O-broy.inp -15.92280592861541 OK ( 0.56 sec) H2O-dist-17.inp -33.47012389900127 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ot-2 (106 of 248) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sparsity (125 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 19.22 sec) JAC_us.inp -0.123302841454E+03 OK ( 18.17 sec) JAC_gen.inp -0.125331681881E+03 OK ( 18.66 sec) arginine.inp 0.109450724370E+00 OK ( 0.33 sec) arginine0.inp 0.115267385339E+00 OK ( 0.26 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.25 sec) water_reord.inp 0.183700943310E-02 OK ( 1.14 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.44 sec) liquid.inp -0.857747949868E+02 OK ( 1.52 sec) wat125.inp -0.201482786158E+01 OK ( 0.58 sec) wat125_Tanneal.inp 125.767 OK ( 0.51 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.56 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.90 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.10 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.12 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.36 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.37 sec) acn-2.inp - OK ( 1.07 sec) H2OFe-5_75-2.inp - OK ( 0.61 sec) I3.inp 0.130398739829E+02 OK ( 0.19 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-5 (104 of 248) done in 74.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.37 sec) H2O-32-dftb-ls-8.inp -65.156509052448357 OK ( 0.41 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.29 sec) H2_curvy-1.inp -27.808687287777051 OK ( 1.81 sec) H2_curvy-2.inp -27.808687287777044 OK ( 5.26 sec) H2_curvy-3.inp -27.808687287777040 OK ( 2.04 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.01 sec) H2O-ewindow-01.inp -17.178459065016817 OK ( 6.71 sec) H2O-dft-ecube.inp -51.496123150108971 OK ( 5.22 sec) H2O-dipole.inp 0.48621123 OK ( 3.90 sec) H2O-restart-write.inp -51.496123150108971 OK ( 3.82 sec) H2O-restart-read.inp -51.496123419141661 OK ( 1.81 sec) H2O-restart-read-curvy.inp -51.496124074418290 OK ( 2.36 sec) H2O-curvy-prop.inp -17.163926787927860 OK ( 3.84 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.37 sec) H2O-dftb-tc2-2.inp -65.156509348964960 OK ( 0.36 sec) ch4_DIIS-TRS4.inp -7.995026750654137 OK ( 0.64 sec) cho_DIIS-TRS4.inp -22.137028020221489 OK ( 1.10 sec) C_TRS4.inp -5.308156050502058 OK ( 2.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dm-ls-scf-3 (112 of 248) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-admm-2 (126 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-double-hybrid-2 (127 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668811687 OK ( 6.22 sec) Al2O3.inp -202.455703790513326 OK ( 5.29 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.40 sec) Co_complex.inp -134.129933981735121 OK ( 1.32 sec) N3_rp_md.inp -270.165560049590226 OK ( 10.24 sec) N3_dp_md.inp -270.165693708852132 OK ( 10.99 sec) N3_rp_dp_md.inp -270.165612978409911 OK ( 11.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest-3-4 (109 of 248) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest (128 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641263081 OK ( 6.99 sec) Si_bulk8-2.inp -31.297821641268836 OK ( 7.02 sec) Si_bulk8-3.inp -31.297821641259159 OK ( 7.00 sec) Si_bulk8-4.inp -31.297821641233245 OK ( 7.75 sec) Si_bulk8-5.inp -31.297821641882777 OK ( 7.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dft-filtermat (117 of 248) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dm-ls-scf-1 (129 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396094 OK ( 2.90 sec) si8_broy_kry.inp -31.06534449791433 OK ( 4.42 sec) si8_broy_kry_r.inp -31.06537126803663 OK ( 9.45 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 3.18 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 3.48 sec) si8_broy_lsd.inp -31.14863007675819 OK ( 4.87 sec) md-01.inp -0.116386167908E+01 OK ( 5.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-7 (119 of 248) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-admm-dm (130 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.87 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 4.33 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106130 OK ( 2.23 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.85 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.81 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345762 OK ( 3.07 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.67 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.91 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 3.11 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.72 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.40 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.99 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.28 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.13 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.33 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.21 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 2.46 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.35 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.26 sec) water_charge_array.inp -0.396436748361E-03 OK ( 0.92 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.02 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.84 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.39 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.40 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.22 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.58 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 4.09 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-1-4 (108 of 248) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-md-extrap (131 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833265509 OK ( 7.79 sec) cu2cl6_m3_std.inp -169.43148291804911 OK ( 7.60 sec) cu2cl6_m1_clp6cud9.inp -183.98920658852856 OK ( 8.41 sec) cu2cl6_m3_clp6cud9.inp -183.76051966165448 OK ( 7.80 sec) o2.inp -31.67129696553405 OK ( 10.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-bs (116 of 248) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-double-hybrid-3 (132 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508796 OK ( 5.14 sec) H2O_DSD-BLYP.inp -76.311305833143194 OK ( 5.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-double-hybrid-2 (127 of 248) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ps-implicit-2-3 (133 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.77 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.34 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 1.94 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 6.52 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.76 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.45 sec) no_list-1.inp 0.111932E+04 OK ( 3.97 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.36 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.50 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.35 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.78 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.11 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 6.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nmr-4 (118 of 248) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-2-2 (134 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743445 OK ( 2.34 sec) H2O-3.inp -23.374149178307938 OK ( 6.20 sec) N3-rp_colvar.inp -270.215634431173726 OK ( 9.15 sec) Periclase.inp -44.998481897023112 OK ( 2.47 sec) Periclase_2.inp -42.823082261195395 OK ( 6.72 sec) H2O-MNDO-KDSOd.inp -351.37908064005387 OK ( 2.60 sec) LM-KSDO.inp -5270.28169316245658 OK ( 5.00 sec) LM-KSDO-D.inp -5270.37710158076879 OK ( 7.38 sec) SiO2.inp -2190.75485649753273 OK ( 10.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest-3-2 (115 of 248) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-epr-1 (135 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.34 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.09 sec) JAC_distr.inp -0.123353543684E+03 OK ( 20.08 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.37 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.12 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.11 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.58 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.72 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.86 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.17 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.14 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.77 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.74 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.66 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.11 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.07 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.20 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.18 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.20 sec) cubane_15.inp 0.1143720633 OK ( 0.57 sec) cubane_0.inp 0.1143720633 OK ( 0.52 sec) cf_genpot_debug.inp - OK ( 0.27 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.86 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.19 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.58 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.08 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.08 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.09 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.64 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.55 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.42 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.60 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-6 (121 of 248) done in 54.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320551 OK ( 5.09 sec) CH3_B2PLYP_allelec.inp -39.834792818663495 OK ( 12.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-double-hybrid-3 (132 of 248) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-4 (136 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-3 (137 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.82 sec) MC_QS_restart.inp -51.34909000 OK ( 2.40 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.09 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.30 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.44 sec) canonical.inp 0.55333815 OK ( 0.13 sec) canonical_bias.inp 0.38566238 OK ( 0.51 sec) virial.inp -.723498E+03 OK ( 0.61 sec) hmc.inp -2.49775342 OK ( 18.12 sec) MC_QS_cluster.inp -123.50714373337344 OK ( 39.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/MC/regtest (114 of 248) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hybrid-3 (138 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273335 OK ( 0.06 sec) c2h4.inp -311.78373390456755 OK ( 0.06 sec) ch2o.inp -475.58698781898636 OK ( 0.10 sec) ch4.inp -180.05471494670996 OK ( 0.06 sec) ch4-restart.inp -180.05471494670999 OK ( 0.03 sec) h2o.inp -348.56201315271994 OK ( 0.22 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.32 sec) h2op.inp -325.35457974557704 OK ( 0.08 sec) hcn.inp -346.49686119222838 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.22 sec) nh4.inp -256.98965446201572 OK ( 0.12 sec) st.inp -2068.33296097918992 OK ( 0.79 sec) ch4-ot.inp -180.05385433112994 OK ( 0.24 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 5.69 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509818 OK ( 0.34 sec) NO2-ROKS.inp -746.41195758854064 OK ( 0.32 sec) hf_z.inp -499.28113628477763 OK ( 0.25 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.78 sec) H2O-PDDG.inp -327.87747718063758 OK ( 0.08 sec) b2h6_pm6.inp -191.26932146375449 OK ( 0.23 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.21 sec) hcn_pm6.inp -314.52868313880811 OK ( 0.19 sec) md.inp -233.396761017508879 OK ( 2.72 sec) O2-ROKS-PM6.inp -580.14588779285623 OK ( 0.42 sec) hcl.inp -279.22122951626676 OK ( 3.29 sec) hcl_ot.inp -279.22471953341557 OK ( 11.53 sec) hcl_z.inp -279.21403016786405 OK ( 2.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest-2-1 (123 of 248) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-excl-R (139 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.11 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 20.59 sec) deca_cg.inp -0.710872118265616 OK ( 0.44 sec) deca_sc.inp -0.252779471272460 OK ( 0.96 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.06 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.08 sec) nacl_cg.inp -160.303854183949824 OK ( 3.76 sec) nacl_sc.inp -160.303854183861347 OK ( 6.21 sec) quartz_cg.inp 0.110910625643E+02 OK ( 15.34 sec) quartz_sc.inp 0.110910625668E+02 OK ( 14.50 sec) flibe.inp -0.117512040363E+01 OK ( 0.21 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.03 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-pol (120 of 248) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-3 (140 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587665 OK ( 1.17 sec) Ar-ref-2.inp -42.09263109461519 OK ( 1.33 sec) Ar-ref-3.inp -42.11488990470016 OK ( 8.63 sec) Ar-ref-4.inp -42.28547136845754 OK ( 11.53 sec) Ar-ref-5.inp -42.11488990470020 OK ( 4.34 sec) Ar-ref-6.inp -42.28547136845754 OK ( 4.34 sec) Ar-ref-7.inp -42.28547136845752 OK ( 4.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sparsity (125 of 248) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-excl-G (141 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288447 OK ( 1.37 sec) extrap-2.inp -34.29743973262726 OK ( 1.41 sec) extrap-3.inp -34.29743973259224 OK ( 1.48 sec) extrap-4.inp -23.96820372058744 OK ( 1.67 sec) extrap-5.inp -34.29743973259222 OK ( 1.44 sec) extrap-6.inp -34.29743996643141 OK ( 1.34 sec) extrap-7.inp -24.76644638274708 OK ( 1.61 sec) extrap-8.inp -34.29743818524955 OK ( 1.22 sec) extrap-9.inp -34.29743969070997 OK ( 1.69 sec) extrap-10.inp -34.29743973259221 OK ( 1.46 sec) extrap-1-far.inp -34.03789137521022 OK ( 1.26 sec) extrap-2-far.inp -34.03789135561566 OK ( 1.37 sec) extrap-3-far.inp -34.03789135566730 OK ( 1.50 sec) extrap-4-far.inp -34.03789135568098 OK ( 1.31 sec) extrap-5-far.inp -34.03789135566729 OK ( 1.28 sec) extrap-6-far.inp -34.03789123925032 OK ( 1.42 sec) extrap-7-far.inp -34.03789133026790 OK ( 1.57 sec) extrap-8-far.inp -34.03789135566647 OK ( 1.28 sec) extrap-9-far.inp -34.03789156693589 OK ( 1.74 sec) extrap-10-far.inp -34.03789135566730 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-md-extrap (131 of 248) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/ATOM/regtest-2 (142 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797545 OK ( 8.11 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 9.27 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 12.53 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 1.86 sec) Ar_neumann.inp -21.07453252008565 OK ( 22.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ps-implicit-1-2 (122 of 248) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-lrigpw (143 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest H2O-MNDO.inp -351.41062851273335 OK ( 0.05 sec) c2h4.inp -311.78373390456755 OK ( 0.06 sec) ch2o.inp -475.58698781898744 OK ( 0.10 sec) ch4.inp -180.05471494670996 OK ( 0.05 sec) ch4-restart.inp -180.05471494670999 OK ( 0.03 sec) h2o.inp -348.56201315272017 OK ( 0.20 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.32 sec) h2op.inp -325.35457974557704 OK ( 0.11 sec) hcn.inp -346.49686119222838 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.17 sec) nh4.inp -256.98965446201544 OK ( 0.11 sec) st.inp -2068.33296093990339 OK ( 0.85 sec) ch4-ot.inp -180.05385433112994 OK ( 0.25 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 5.12 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509852 OK ( 0.34 sec) NO2-ROKS.inp -746.41195754911587 OK ( 0.36 sec) c2h4_rm1.inp -306.76506723638988 OK ( 0.07 sec) h2op_2.inp -329.25843417362398 OK ( 0.93 sec) h2po4.inp -2630.34613336716257 OK ( 3.77 sec) geom.inp -5484.98115383717959 OK ( 5.74 sec) b2h6_pm6.inp -191.26932146375387 OK ( 0.27 sec) ch2o_pm6.inp -440.23051289700845 OK ( 0.22 sec) hcn_pm6.inp -314.52868313880788 OK ( 0.18 sec) H2O-MNDOD.inp -351.41062850631886 OK ( 0.33 sec) hcl.inp -277.98253318495557 OK ( 0.07 sec) brcl.inp -421.70439235700309 OK ( 0.10 sec) sih_x.inp -96.26092844300445 OK ( 0.06 sec) sih_y.inp -96.26092844300443 OK ( 0.07 sec) tio.inp -349.24954119989434 OK ( 0.10 sec) tio_noheader.inp -349.24954119989434 OK ( 0.10 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273335 OK ( 0.04 sec) h2o_gks.inp -312.50238362395925 OK ( 0.07 sec) h2o_gks_p.inp -312.50255232278414 OK ( 1.20 sec) h2o_gks_e.inp -312.28506268669543 OK ( 1.07 sec) ice-ewald-mol.inp -2502.02061965270241 OK ( 0.63 sec) ice-ewald-nomol.inp -2502.02061965270241 OK ( 0.54 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.60 sec) dimer_atprop.inp -697.08211512091998 OK ( 1.04 sec) h2o_vib.inp 1922.908930 OK ( 3.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest (128 of 248) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-lrigpw-2 (144 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041149 OK ( 1.36 sec) H2-big-2.inp -27.808422055528290 OK ( 1.40 sec) H2-big-3.inp -27.808586398678841 OK ( 1.46 sec) H2-big-4.inp -27.808505168773831 OK ( 1.34 sec) H2-big-5.inp -18.233645147453611 OK ( 0.67 sec) H2-big-6.inp -18.233645147453608 OK ( 0.49 sec) H2-big-7.inp -27.808422055041159 OK ( 2.74 sec) H2-big-8.inp -27.808422055041152 OK ( 2.68 sec) H2-big-9.inp -27.808395635731475 OK ( 1.37 sec) H2-big-10.inp -27.861569101431652 OK ( 5.48 sec) H2-big-11.inp -27.861591134617782 OK ( 10.86 sec) H2-big-12.inp -27.808422055041149 OK ( 1.39 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.34 sec) H2-big-nimages.inp -27.808422055041159 OK ( 1.38 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.34 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 1.14 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dm-ls-scf-1 (129 of 248) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-admm-3 (145 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289277 OK ( 7.57 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372850 OK ( 8.24 sec) CH3-BP-CAUCHY.inp -7.36936246289277 OK ( 8.13 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372851 OK ( 8.55 sec) CH4-BP-MO_DIAG.inp -8.07859057522362 OK ( 4.63 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522362 OK ( 4.41 sec) CH4-BP-NONE.inp -8.07630758920052 OK ( 4.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-admm-2 (126 of 248) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gw-cubic (146 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524880 OK ( 8.64 sec) CH3-BP-NONE_DM.inp -7.36784986949240 OK ( 7.65 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 8.65 sec) CH4-BP-NONE_DM.inp -8.07630758920072 OK ( 4.87 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364430 OK ( 5.09 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824594 OK ( 4.02 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 6.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-admm-dm (130 of 248) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-double-hybrid-1 (147 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 4.43 sec) H2O-meta.inp -17.16168353864566 OK ( 4.29 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 1.71 sec) H2O-meta_res1.inp -17.16200759021188 OK ( 1.17 sec) H2O-meta_res2.inp -17.16019189138902 OK ( 2.90 sec) H2O-meta_res3.inp -17.16211383661780 OK ( 2.58 sec) H2O-tpss.inp -34.47564039699697 OK ( 1.73 sec) H2O-tpss_new.inp -34.47564039699695 OK ( 1.66 sec) farming.inp - OK ( 4.71 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 4.33 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.44 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-2-2 (134 of 248) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mp2-4 (148 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.16 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.18 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.18 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.19 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.18 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-excl-R (139 of 248) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sym-3 (149 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134795 OK ( 28.26 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041281 OK ( 15.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ps-implicit-2-3 (133 of 248) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-6-4 (150 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.22 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.60 sec) nh3-meta-ref.inp - OK ( 0.40 sec) nh3-meta-ref2.inp - OK ( 0.10 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.64 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.80 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.78 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.86 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.81 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.74 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.10 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.09 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.28 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.29 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.30 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.29 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.07 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.29 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.30 sec) loop.inp -0.110975214201E+01 OK ( 0.52 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.15 sec) cyhex.inp 0.334467445119E-01 OK ( 0.17 sec) cycbut.inp 0.146699955633E+00 OK ( 0.20 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.08 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.10 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.14 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.08 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.97 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.26 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.50 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.26 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.26 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.23 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.84 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.67 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.13 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.14 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.65 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.82 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.81 sec) nh3-meta-walks_2r.inp 0.146633526486E-01 OK ( 0.68 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.20 sec) lewis.inp -25.423499443424983 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-4 (136 of 248) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/LIBTEST (151 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.74 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.53 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.68 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 7.18 sec) H2Om.inp -75.90112324269245 OK ( 6.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-epr-1 (135 of 248) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-5-vib (152 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.20 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.42 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.21 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.78 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.23 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.43 sec) al2o3.inp -0.281494799779E+03 OK ( 0.85 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.66 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.53 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.50 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.53 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.46 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.25 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.29 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.31 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.69 sec) NaCl.inp -0.754271873807E+02 OK ( 0.52 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.54 sec) water_2_TS.inp -0.0007023080 OK ( 3.04 sec) water_2_TS_CG.inp -0.0034700359 OK ( 7.25 sec) argon.inp -0.0001787063 OK ( 2.49 sec) 2d_pot.inp -0.3565450054 OK ( 0.07 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.51 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.49 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.48 sec) agpt.inp -0.292077327941E+01 OK ( 0.72 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.14 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-3 (137 of 248) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hfx-stress (153 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-excl-G (141 of 248) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-admm-1 (154 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155342241452782 OK ( 9.52 sec) H2O_B2PLYP.inp -76.294872753305512 OK ( 4.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-double-hybrid-1 (147 of 248) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sym-4 (155 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135154 OK ( 0.72 sec) C4H10-qmmm-gauss-1.inp -27.99615935895865 OK ( 0.47 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.62 sec) C4H10-qmmm-gauss-3.inp -16.28646466218870 OK ( 1.16 sec) C4H10-qmmm-gauss-4.inp -14.20640099629946 OK ( 1.18 sec) C4H10-qmmm-gauss-5.inp -14.20640099629950 OK ( 1.19 sec) C4H10-qmmm-gauss-6.inp -14.20640099629960 OK ( 1.15 sec) C4H10-qmmm-gauss-7.inp -14.93841856898770 OK ( 1.22 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.57 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.62 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.53 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.72 sec) sio2-qmmm-gauss-1.inp -487.25602647620701 OK ( 1.63 sec) sio2-qmmm-gauss-2.inp -487.31898447629760 OK ( 1.69 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 1.14 sec) constr.inp -28.2314151412 OK ( 3.02 sec) C4H10-qmmm-gauss-12.inp -14.20640099629963 OK ( 1.12 sec) constr_hb_mm.inp -30.72831524242599 OK ( 2.21 sec) constr_hb_qm.inp -30.55019251857210 OK ( 2.28 sec) water_3_dist.inp -0.171314409831E+02 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-3 (140 of 248) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sym-2 (156 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223289 OK ( 6.80 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401851 OK ( 3.11 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312666 OK ( 3.05 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702223 OK ( 6.97 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245483415 OK ( 2.66 sec) Li-hybrid-MCY3.inp -7.46323602712940 OK ( 10.56 sec) Ne-hybrid-MCY3.inp -128.86159937480483 OK ( 4.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hybrid-3 (138 of 248) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gapw-3 (157 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.02 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.15 sec) dftd3_t6.inp -84.2986351038 OK ( 4.41 sec) dftd3_t7.inp -84.2986244998 OK ( 4.37 sec) dftd3_t8.inp -0.00115782786021 OK ( 7.18 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.42 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.60 sec) dftd3_t11.inp -84.2986400085 OK ( 4.39 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.52 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.71 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.71 sec) argon-vdW-DF1.inp -85.01056741077613 OK ( 1.40 sec) argon-vdW-DF2.inp -85.17259771466480 OK ( 1.21 sec) argon-vdW-DF-cx.inp -84.51209337687466 OK ( 1.26 sec) argon-vdW-DF1-C09.inp -84.47124087399081 OK ( 1.36 sec) argon-vdW-DF-optB88.inp -84.80655410403901 OK ( 2.16 sec) argon-vdW-DF-optPBE.inp -84.80939078848490 OK ( 2.47 sec) argon-vdW-DF2-b86r.inp -84.59933848151857 OK ( 1.31 sec) argon-vdW-DF-cx0p.inp -42.28866253952496 OK ( 22.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dft-vdw-corr-2 (124 of 248) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sym-5 (158 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.28 sec) He_1.inp -1.399307796698 OK ( 0.04 sec) He_2.inp -1.336212351224 OK ( 0.04 sec) He_3.inp -1.416270865184 OK ( 0.04 sec) He_4.inp -1.344280962964 OK ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.10 sec) F_2.inp -24.171954774816 OK ( 0.08 sec) F_3.inp -24.171954774816 OK ( 0.12 sec) F_4.inp -23.517790822115 OK ( 0.09 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868788 OK ( 5.92 sec) Ru.inp -15.9518066199 OK ( 2.82 sec) Ru_basis.inp -15.951806619855 OK ( 0.07 sec) Ru_conf.inp -15.9897774741 OK ( 4.92 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.07 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.07 sec) atom_5.inp -0.462506882641 OK ( 0.06 sec) atom_c1.inp -0.460470116001 OK ( 0.04 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.04 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046113 OK ( 0.19 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.03 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0638451953 OK ( 0.15 sec) slater_7.inp -2.8616551247 OK ( 0.83 sec) slater_8.inp -0.1875976021 OK ( 0.07 sec) slater_9.inp -525.7615443522 OK ( 0.24 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751047 OK ( 3.14 sec) C.inp -37.799871796427 OK ( 0.25 sec) C_ADMM.inp -37.758721798836 OK ( 0.31 sec) C_tpss.inp -37.801438870459 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/ATOM/regtest-2 (142 of 248) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ri-laplace-mp2 (159 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463669 OK ( 10.56 sec) H2O_ADMM_MP2.inp -17.098151921479921 OK ( 12.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mp2-4 (148 of 248) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sym-1 (160 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.05 sec) c_27_CdSb.inp - OK ( 0.04 sec) c_27_Cementite.inp - OK ( 0.12 sec) c_27_CNCl.inp - OK ( 0.05 sec) c_27_Co2Si.inp - OK ( 0.10 sec) c_27_CrB.inp - OK ( 0.06 sec) c_27_Cu3Sb.inp - OK ( 0.07 sec) c_27_CuSbS2.inp - OK ( 0.07 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.07 sec) c_27_FeB.inp - OK ( 0.08 sec) c_27_FeS2.inp - OK ( 0.07 sec) c_27_Ga3Pt5.inp - OK ( 0.08 sec) c_27_GeS.inp - OK ( 0.06 sec) c_27_gPu.inp - OK ( 0.04 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.10 sec) c_27_MgB2C2.inp - OK ( 0.24 sec) c_27_MgB4.inp - OK ( 0.13 sec) c_27_MnP.inp - OK ( 0.07 sec) c_27_MoPt2.inp - OK ( 0.06 sec) c_27_PbCl2.inp - OK ( 0.06 sec) c_27_PtSn4.inp - OK ( 0.06 sec) c_27_ReSi2.inp - OK ( 0.06 sec) c_27_Sb2O3.inp - OK ( 0.10 sec) c_27_Sb2S3.inp - OK ( 0.10 sec) c_27_sGa.inp - OK ( 0.04 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.06 sec) c_27_TiO2.inp - OK ( 0.16 sec) c_27_TiS2.inp - OK ( 0.06 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 ( 0.04 sec) c_28_corundum.inp - OK ( 0.07 sec) c_28_CoU.inp - OK ( 0.04 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 ( 0.09 sec) c_29_Al12W.inp - OK ( 0.09 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.28 sec) c_29_SC16.inp - OK ( 0.07 sec) c_29_skutterudite.inp - OK ( 0.10 sec) c_2_aPu.inp - OK ( 0.08 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.23 sec) c_31_AsCu3S4.inp - OK ( 0.09 sec) c_31_C3Pu2.inp - OK ( 0.12 sec) c_31_cl16.inp - OK ( 0.07 sec) c_31_Cu5Zn8.inp - OK ( 0.12 sec) c_31_Fe4C.inp - OK ( 0.06 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 ( 0.08 sec) c_31_zincblende.inp - OK ( 0.07 sec) c_32_Ag2O.inp - OK ( 0.06 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sym-3 (149 of 248) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-4-3 (161 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198120 OK ( 5.03 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522364 OK ( 4.59 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 4.87 sec) CH4-BP-CAUCHY.inp -8.07859057522362 OK ( 4.35 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 4.55 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 6.31 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003347255 OK ( 5.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-admm-3 (145 of 248) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-1-2 (162 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.06 sec) c_17_sCrFe.inp - OK ( 0.27 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.07 sec) c_17_SiU3.inp - OK ( 0.06 sec) c_17_TCC.inp - OK ( 0.06 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.07 sec) c_17_zircon.inp - OK ( 0.09 sec) c_1_AsKSe2.inp - OK ( 0.06 sec) c_1_FeS2.inp - OK ( 0.07 sec) c_21_bainite.inp - OK ( 0.07 sec) c_21_bquartz.inp - OK ( 0.05 sec) c_21_CrSi2.inp - OK ( 0.04 sec) c_21_Mg2Ni.inp - OK ( 0.07 sec) c_22_Al5C3N.inp - OK ( 0.12 sec) c_22_bgraphite.inp - OK ( 0.03 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.07 sec) c_22_moissanite6.inp - OK ( 0.07 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.08 sec) c_23_Fe2P.inp - OK ( 0.07 sec) c_23_KAgCN2.inp - OK ( 0.13 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.07 sec) c_24_AlCCr2.inp - OK ( 0.07 sec) c_24_AlN3Ti4.inp - OK ( 0.11 sec) c_24_AsTi.inp - OK ( 0.06 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.06 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.10 sec) c_24_CoSn.inp - OK ( 0.06 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.03 sec) c_24_CuS.inp - OK ( 0.08 sec) c_24_graphite.inp - OK ( 0.04 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.04 sec) c_24_lavesC14.inp - OK ( 0.05 sec) c_24_lavesC36.inp - OK ( 0.12 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.08 sec) c_24_londsalite.inp - OK ( 0.06 sec) c_24_MoS2.inp - OK ( 0.05 sec) c_24_Na3As.inp - OK ( 0.04 sec) c_24_Ni3Sn.inp - OK ( 0.07 sec) c_24_NiAs.inp - OK ( 0.06 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.07 sec) c_24_W2B5.inp - OK ( 0.13 sec) c_25_AgAuSe.inp - OK ( 0.07 sec) c_25_AlPS4.inp - OK ( 0.08 sec) c_25_BaS3.inp - OK ( 0.05 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.06 sec) c_27_aS.inp - OK ( 0.12 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.30 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sym-2 (156 of 248) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-1-3 (163 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.06 sec) c_8_Fe2P.inp - OK ( 0.06 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.05 sec) c_9_LiNbO3.inp - OK ( 0.08 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.05 sec) c_s24_CrCl3.inp - OK ( 0.11 sec) G_C1.inp - OK ( 0.03 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.01 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.03 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.03 sec) G_C8.inp - OK ( 0.03 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.03 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.02 sec) G_D3.inp - OK ( 0.01 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.01 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.01 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.01 sec) G_D7.inp - OK ( 0.01 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.01 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.06 sec) G_Kh.inp - OK ( 0.02 sec) G_Oh.inp - OK ( 0.01 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.03 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.02 sec) G_Th.inp - OK ( 0.03 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sym-5 (158 of 248) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-rtp-2 (164 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664199 OK ( 1.57 sec) c8_broy.inp -43.77621008751521 OK ( 1.69 sec) c8_broy_gop.inp -44.22132785405800 OK ( 2.73 sec) c8_broy_gapw.inp -41.31719460954822 OK ( 2.93 sec) c8_broy_gapw_gop.inp -41.82739236902299 OK ( 5.63 sec) Ne_nlcc_md.inp -70.15254024270205 OK ( 5.32 sec) c8_broy_elpa.inp -43.77621008751643 OK ( 1.56 sec) Ne_GAPW_nlcc_md.inp -70.17028025545557 OK ( 4.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-6-4 (150 of 248) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-6-3 (165 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.29 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.15 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.14 sec) c_32_Ca33Ge.inp - OK ( 0.17 sec) c_32_Ca7Ge.inp - OK ( 0.27 sec) c_32_causterite.inp - OK ( 0.16 sec) c_32_cferrite.inp - OK ( 0.61 sec) c_32_Cr23C6.inp - OK ( 0.56 sec) c_32_Cr3Si.inp - OK ( 0.08 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.18 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.09 sec) c_32_F3W3C.inp - OK ( 0.36 sec) c_32_fcc.inp - OK ( 0.12 sec) c_32_ferrite.inp - OK ( 0.19 sec) c_32_fluorite.inp - OK ( 0.21 sec) c_32_Ga4Ni3.inp - OK ( 0.33 sec) c_32_hausterite.inp - OK ( 0.21 sec) c_32_Heusler.inp - OK ( 0.34 sec) c_32_hferrite16.inp - OK ( 0.17 sec) c_32_hferrite54.inp - OK ( 0.21 sec) c_32_La2O3.inp - OK ( 0.07 sec) c_32_NaCl.inp - OK ( 0.22 sec) c_32_NbO.inp - OK ( 0.04 sec) c_32_NiTi2.inp - OK ( 0.26 sec) c_32_Pt3O4.inp - OK ( 0.10 sec) c_32_Sb2Tl7.inp - OK ( 0.14 sec) c_32_Si34.inp - OK ( 0.26 sec) c_32_Si46.inp - OK ( 0.20 sec) c_32_spinel.inp - OK ( 0.27 sec) c_32_UB12.inp - OK ( 0.15 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.06 sec) c_5_AgAuTe4.inp - OK ( 0.06 sec) c_5_AlCl3.inp - OK ( 0.05 sec) c_5_AsCu3S4.inp - OK ( 0.09 sec) c_5_aSe.inp - OK ( 0.15 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.12 sec) c_5_Au5Mn2.inp - OK ( 0.06 sec) c_5_AuTe2.inp - OK ( 0.09 sec) c_5_B2Pd5.inp - OK ( 0.10 sec) c_5_bSe.inp - OK ( 0.09 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.06 sec) c_5_CuO.inp - OK ( 0.05 sec) c_5_FeCaSi2O6.inp - OK ( 0.15 sec) c_5_GeS2.inp - OK ( 0.05 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.07 sec) c_5_NiTi.inp - OK ( 0.05 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.46 sec) c_5_PdSn2.inp - OK ( 0.06 sec) c_5_Pu.inp - OK ( 0.04 sec) c_5_ZrO2.inp - OK ( 0.06 sec) c_7_AgZn.inp - OK ( 0.06 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.11 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.16 sec) c_8_AlF3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sym-4 (155 of 248) done in 25.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.11 sec) wat_freq_norot.inp 1736.710173 OK ( 0.15 sec) wat_freq_freeze.inp -37.593284 OK ( 0.08 sec) wat_mode_sel.inp - OK ( 0.09 sec) wat_mode_sel_range.inp - OK ( 0.08 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.47 sec) N3dye_geoopt.inp 0.5616272352 OK ( 15.94 sec) N3dye_vib_bfgs.inp 1503.827349 OK ( 3.72 sec) N3dye_vib_bfgs2.inp 1721.151831 OK ( 1.41 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.65 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.15 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.32 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.40 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-5-vib (152 of 248) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-15 (166 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hybrid-2 (167 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.11 sec) c_10_Al3Ni2.inp - OK ( 0.05 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.04 sec) c_10_bB.inp - OK ( 0.80 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.07 sec) c_10_Fe7W6.inp - OK ( 0.09 sec) c_10_H3Ho.inp - OK ( 0.11 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.09 sec) c_10_Mo2B5.inp - OK ( 0.06 sec) c_10_omega.inp - OK ( 0.03 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.05 sec) c_12_BPO4.inp - OK ( 0.07 sec) c_13_MoNi4.inp - OK ( 0.06 sec) c_13_PdS.inp - OK ( 0.09 sec) c_13_Te4Ti5.inp - OK ( 0.04 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.20 sec) c_14_ST12.inp - OK ( 0.07 sec) c_15_BaS3.inp - OK ( 0.05 sec) c_15_chalcopyrite.inp - OK ( 0.08 sec) c_15_PZT.inp - OK ( 0.06 sec) c_15_stannite.inp - OK ( 0.08 sec) c_17_Al2Cu.inp - OK ( 0.04 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.07 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.05 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.10 sec) c_17_AuCu.inp - OK ( 0.04 sec) c_17_B50.inp - OK ( 0.41 sec) c_17_bBeO.inp - OK ( 0.08 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.07 sec) c_17_Cu2Sb.inp - OK ( 0.04 sec) c_17_CuTi3.inp - OK ( 0.05 sec) c_17_Ga2Hf.inp - OK ( 0.07 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.05 sec) c_17_In2S3.inp - OK ( 0.14 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.07 sec) c_17_Mn12Th.inp - OK ( 0.10 sec) c_17_Mn3O4.inp - OK ( 0.07 sec) c_17_MoB.inp - OK ( 0.07 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.07 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sym-1 (160 of 248) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dm-ls-scf-2 (168 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gapw-3 CO.inp -113.27555193628878 OK ( 3.48 sec) CO_xastpxhh.inp -103.60211898341173 OK ( 8.77 sec) CO_xastpval.inp -113.27555193676115 OK ( 0.81 sec) CO_xastpxhh_loclist.inp -89.94440214384689 OK ( 1.55 sec) CO_xes_core1homo0.inp -112.77416154443729 OK ( 4.30 sec) CO_xes_core0.5.inp -103.51266887220295 OK ( 6.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gapw-3 (157 of 248) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-4-2 (169 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731291064 OK ( 8.90 sec) H2_tz2p_lri_diag.inp -1.05776908392007 OK ( 3.35 sec) H2_tz2p_lri_ot.inp -1.10263848157768 OK ( 2.81 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.88 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.81 sec) O2_debug_ints.inp - OK ( 3.23 sec) H2O_lri_stress.inp -17.14960221354028 OK ( 2.41 sec) H2O_lri_inv_autoselect.inp -17.14529622380202 OK ( 1.19 sec) H2O_lri_shg.inp -10.25090613732854 OK ( 1.63 sec) H2O_lri_molopt.inp -17.16068958518530 OK ( 11.69 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-lrigpw (143 of 248) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/DFTB/regtest-nonscc (170 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 12.78 sec) ch3.inp 2.83902802E+01 OK ( 6.20 sec) ch4-admm.inp -7.10694481E+00 OK ( 10.57 sec) h2o.inp 1.26297506E+01 OK ( 4.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hfx-stress (153 of 248) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-2 (171 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483377 OK ( 8.62 sec) RI_laplace_MP2_CH3.inp -7.261764758834912 OK ( 10.20 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493403 OK ( 10.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ri-laplace-mp2 (159 of 248) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest-4 (172 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 1.83 sec) HeH-cdft-newton-fd1.inp -2.432124886156554 OK ( 6.44 sec) HeH-cdft-md-newton-1-1.inp -2.438122049570026 OK ( 3.54 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477629 OK ( 4.52 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478271 OK ( 4.64 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301746 OK ( 4.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-4-3 (161 of 248) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nmr-5 (173 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148542610 OK ( 3.88 sec) si8_lsd_broy_wc_list.inp 992.1692767477 OK ( 4.11 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503959 OK ( 3.66 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 3.76 sec) c8_kerker.inp -44.11857062837853 OK ( 0.94 sec) c8_pmix.inp -43.56688833744322 OK ( 0.78 sec) c8_pmix_gapw.inp -41.11266625407769 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-6-3 (165 of 248) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-shell-pol (174 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/LIBTEST test_01.inp - OK ( 5.97 sec) test_02.inp - OK ( 1.29 sec) test_pw.inp - OK ( 0.16 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 13.62 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.11 sec) test_cp_fm_gemm_02.inp - OK ( 0.14 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.05 sec) dbcsr_multistack.inp - OK ( 0.28 sec) dbcsr_types.inp - OK ( 0.24 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.53 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.47 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.45 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.43 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.40 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.22 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.22 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.22 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_io_1.inp - OK ( 0.11 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.64 sec) test_eri_mme_accuracy.inp - OK ( 1.38 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.40 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.45 sec) test_eri_mme_performance.inp - OK ( 3.06 sec) test_minimax.inp - OK ( 0.89 sec) test_shg_integrals_01.inp - OK ( 1.99 sec) test_shg_integrals_02.inp - OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/LIBTEST (151 of 248) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-stress (175 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.11 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.67 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.13 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.96 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.97 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.18 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.61 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.17 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.46 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.63 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 2.20 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 2.13 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 1.87 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 0.89 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468382 OK ( 3.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-rtp-2 (164 of 248) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hirshfeld (176 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.21 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.23 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.33 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.23 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.18 sec) ethene.inp 0.300193181240E-02 OK ( 0.37 sec) butane.inp 0.465913117368E-01 OK ( 1.07 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.19 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.39 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.53 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.36 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.28 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.46 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.45 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.34 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.18 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.48 sec) h2po4.inp -0.793833783008E+01 OK ( 0.64 sec) multi_psf.inp -0.379512460146E+01 OK ( 2.18 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.07 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.43 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.16 sec) water_intern.inp 0.326709021725E-02 OK ( 0.05 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.14 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.14 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-1-2 (162 of 248) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-image (177 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599552093955 OK ( 11.07 sec) 2H2O_dpa_2.inp -34.38594666960576 OK ( 10.71 sec) 2H2O_dpa_3.inp -34.38555834005825 OK ( 11.55 sec) 2H2O_dpa_4.inp -34.32111665564340 OK ( 8.11 sec) 2H2O_dpa_5.inp -34.38555826915520 OK ( 16.12 sec) 2H2O_dpa_6.inp -34.32111663974246 OK ( 13.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-lrigpw-2 (144 of 248) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/NEB/regtest-4 (178 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.37 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.52 sec) H+.inp 0.016349647995117 OK ( 0.53 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.29 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.08 sec) multipole_charge.inp -15.287642442896619 OK ( 0.07 sec) multipole_charge_check.inp -15.287641646632459 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 ( 0.03 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.38 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.65 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.07 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 3.17 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 1.09 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 1.08 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 4.75 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105072 OK ( 4.19 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.26 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.89 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-1-3 (163 of 248) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-meta (179 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.08 sec) ch2o-2.inp -5.82159061359820 OK ( 0.13 sec) ch2o-3.inp -5.81373413468792 OK ( 0.15 sec) ch2o-r.inp -5.81373413468792 OK ( 0.14 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.03 sec) h2-4.inp -0.71042952969308 OK ( 0.08 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.62 sec) h2o-32_2.inp -131.07999691054354 OK ( 0.70 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.48 sec) h2o-32_4.inp -131.07520911521169 OK ( 2.61 sec) MoS.inp -2.99616182900092 OK ( 0.33 sec) n2.inp -4.86560729572791 OK ( 0.54 sec) s2.inp -4.83731808711857 OK ( 0.14 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.09 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.36 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.66 sec) co2_1.inp -8.55586246566686 OK ( 0.05 sec) co2_2.inp -8.55586246566686 OK ( 0.06 sec) co2_3.inp -8.55586246566686 OK ( 0.06 sec) si_kp1.inp -10.06358203475393 OK ( 0.70 sec) si_kp2.inp - OK ( 6.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/DFTB/regtest-nonscc (170 of 248) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mp2-2 (180 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 0.46 sec) ace_ala_nme_pm6_01.inp -67.527159993648411 OK ( 1.94 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.94 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.77 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 1.01 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 0.90 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 1.05 sec) ace_ala_nme_pm6_07.inp -67.527154866005048 OK ( 1.60 sec) ace_ala_nme_pm6_08.inp -67.527152248921084 OK ( 1.98 sec) ace_ala_nme_pm6_09.inp -67.527152248921084 OK ( 1.93 sec) ace_ala_nme_pm6_10.inp -67.527164714463197 OK ( 1.10 sec) ace_ala_nme_pm6_11.inp -67.527159837474073 OK ( 1.17 sec) ace_ala_nme_pm6_12.inp -67.527159837474073 OK ( 1.20 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.28 sec) H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 0.40 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dm-ls-scf-2 (168 of 248) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ot-refine-2 (181 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581146 OK ( 2.87 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728224 OK ( 4.75 sec) CH3-hybrid-handh-lsd.inp -39.50416074421297 OK ( 3.77 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535487 OK ( 3.36 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303136 OK ( 3.88 sec) NE-hybrid-HSE03-lda.inp -128.91384797313992 OK ( 3.79 sec) NE-hybrid-HSE06-lda.inp -128.80112152310465 OK ( 3.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hybrid-2 (167 of 248) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-2-1 (182 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.81 sec) HeH-cdft-newton-fd1backward.inp -2.80099070018326 OK ( 1.64 sec) HeH-cdft-newton-fd2.inp -2.71319801082685 OK ( 2.18 sec) HeH-cdft-newton-fd1central.inp -2.76357478548670 OK ( 2.02 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852652143971 OK ( 5.70 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516495 OK ( 1.16 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811927047 OK ( 7.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-4-2 (169 of 248) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dft-vdw-corr-1 (183 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289277 OK ( 6.96 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289277 OK ( 6.90 sec) CH3-BP-NONE.inp -7.36784986949240 OK ( 7.41 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 7.86 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704031 OK ( 7.07 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742761277 OK ( 9.90 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-admm-1 (154 of 248) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/DFTB/regtest (184 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest-4 4ring1.inp -596.99320513020825 OK ( 2.37 sec) 4ring2.inp -596.99253749551963 OK ( 2.15 sec) 5ring1.inp -747.21035426296305 OK ( 2.20 sec) 5ring2.inp -747.21035426296476 OK ( 2.37 sec) 5ring3.inp -747.20965558445357 OK ( 2.03 sec) 6ring1.inp -896.90110401254856 OK ( 2.29 sec) 6ring2.inp -896.90118006227135 OK ( 2.28 sec) 6ring3.inp -896.90058084917996 OK ( 2.25 sec) 6ring4.inp -896.90057395775295 OK ( 2.20 sec) 6ring5.inp -896.90289247651162 OK ( 2.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest-4 (172 of 248) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/xTB/regtest (185 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429276348 OK ( 9.24 sec) input_shell.inp -178.836492432825452 OK ( 9.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-shell-pol (174 of 248) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-9 (186 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.33 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.44 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 ( 0.11 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 ( 0.32 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.12 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.50 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.11 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.12 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.28 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.70 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.65 sec) sod.inp 0.119421504330E+02 OK ( 0.20 sec) sod2.inp 0.119421504330E+02 OK ( 0.17 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.09 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.07 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.19 sec) H2O-ST_debug.inp 0.0000019832 OK ( 3.95 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.26 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.25 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 4.19 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.36 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-2 (171 of 248) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-gapw (187 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 2.03 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 4.11 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.48 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 7.94 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-stress (175 of 248) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576940 OK ( 0.36 sec) htest_2.inp -17.14603641576939 OK ( 0.41 sec) htest_3.inp -17.14603641576940 OK ( 0.48 sec) htest_4.inp -17.14603641576940 OK ( 0.44 sec) htest_5.inp -17.14603641576939 OK ( 0.37 sec) htest_6.inp -17.14603641576940 OK ( 0.53 sec) htest_7.inp -17.13771713040775 OK ( 0.51 sec) htest_8.inp -17.13771713040774 OK ( 0.55 sec) htest_9.inp -17.13771713040772 OK ( 0.70 sec) hlsd_1.inp -16.81101156919300 OK ( 0.79 sec) hlsd_2.inp -16.81101156919300 OK ( 1.10 sec) hlsd_3.inp -16.81101156919300 OK ( 0.91 sec) hlsd_4.inp -16.81101156919300 OK ( 0.92 sec) hlsd_5.inp -16.81101156919301 OK ( 1.03 sec) hlsd_6.inp -16.80070757657564 OK ( 1.03 sec) hlsd_7.inp -16.80070757657564 OK ( 0.93 sec) hlsd_8.inp -16.80070757657565 OK ( 1.20 sec) hlsd_9.inp -16.80070757657564 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hirshfeld (176 of 248) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-4-1 (188 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-4 (189 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 0.26 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.39 sec) h2o_ot_lwdn_1.inp -17.09607220195586 OK ( 0.28 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.36 sec) o2_ot_chol_1.inp -31.70785812512160 OK ( 0.41 sec) o2_ot_chol_diis_1.inp -31.82229826057907 OK ( 0.50 sec) o2_ot_lwdn_1.inp -31.70373819277020 OK ( 0.37 sec) o2_ot_lwdn_diis_1.inp -31.81621403028392 OK ( 0.55 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.16 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.13 sec) h2o_ot_precond_5.inp -15.99918948158304 OK ( 0.15 sec) h2o_ot_precond_6.inp -15.99918948158305 OK ( 0.18 sec) h2o_ot_precond_7.inp -15.97103079410609 OK ( 0.20 sec) h2o_ot_precond_8.inp -15.97103079410609 OK ( 0.15 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.13 sec) h2o_ot_precond_11.inp -16.03148125381920 OK ( 0.18 sec) no_ot_precond_2.inp -24.42342773825243 OK ( 0.23 sec) no_ot_precond_3.inp -24.42342773825243 OK ( 0.20 sec) no_ot_precond_5.inp -24.52785846603323 OK ( 0.21 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.25 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.25 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.28 sec) no_ot_precond_10.inp -24.51330398784122 OK ( 0.26 sec) no_ot_precond_11.inp -24.51330398784121 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ot-refine-2 (181 of 248) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-1-1 (190 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.63 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.12 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.43 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 6.37 sec) o2-gapw-uks-3.inp 0.106828E+04 OK ( 6.94 sec) o2-gapw-uks-4.inp 0.766189E+03 OK ( 4.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nmr-5 (173 of 248) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-chi-1 (191 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.36 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.35 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.39 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.29 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.38 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.35 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.39 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.39 sec) fixed_points.inp 17.200199874623511 OK ( 0.02 sec) mtd_test0.inp -0.752844452868E-02 OK ( 6.74 sec) mtd_test0_hill.inp -0.827793953457E-02 OK ( 6.90 sec) mtd_test0_cuthill.inp -0.876148635146E-02 OK ( 7.19 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 6.99 sec) mtd_test0_cuthillslow.inp -0.980794744891E-02 OK ( 6.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-15 (166 of 248) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-14 (192 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.11 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.09 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.09 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.09 sec) epc_1.inp -4.07357205844602 OK ( 0.10 sec) epc_2.inp -4.07355023693330 OK ( 0.09 sec) epc_3.inp -4.10500910796087 OK ( 0.16 sec) epc_4.inp -4.07358020377115 OK ( 0.16 sec) fdeb_1.inp - OK ( 1.09 sec) fdeb_2.inp - OK ( 1.14 sec) fdeb_3.inp - OK ( 0.96 sec) fdeb_4.inp - OK ( 1.39 sec) fdeb_5.inp - OK ( 1.00 sec) fdeb_6.inp - OK ( 1.34 sec) fdeb_7.inp - OK ( 1.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/DFTB/regtest (184 of 248) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-10 (193 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 5.61 sec) H2-vib_tc.inp -5.75148845 OK ( 5.08 sec) H2O-2.inp -17.14619644954590 OK ( 0.82 sec) H2O-3.inp -17.14553123459408 OK ( 0.97 sec) H2O-4.inp -17.14677584574921 OK ( 1.05 sec) ZrO.inp -62.20520122489679 OK ( 0.53 sec) Ar-12.inp -21.04251999575907 OK ( 1.01 sec) Ar-13.inp -21.12624107439710 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-2-1 (182 of 248) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ot-refine (194 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 4.97 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 4.91 sec) Cu-H2-qmmm-image-2.inp -1.15440438006382 OK ( 5.41 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 8.12 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 1.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-image (177 of 248) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-1 (195 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.20 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.20 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.23 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.22 sec) epc_1.inp -5.77019903377016 OK ( 0.24 sec) epc_2.inp -5.77017237051011 OK ( 0.23 sec) epc_3.inp -5.77019903377016 OK ( 0.23 sec) epc_4.inp -5.77021119370205 OK ( 0.28 sec) fdeb_1.inp - OK ( 1.25 sec) fdeb_2.inp - OK ( 1.14 sec) fdeb_3.inp - OK ( 1.10 sec) fdeb_4.inp - OK ( 1.23 sec) fdeb_5.inp - OK ( 1.11 sec) fdeb_6.inp - OK ( 1.40 sec) fdeb_7.inp - OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/xTB/regtest (185 of 248) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/SE/regtest_2 (196 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 19.65 sec) acid_water_meta.inp -79.84585655592809 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-meta (179 of 248) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mp2-1 (197 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482603 OK ( 12.90 sec) H2O-02.inp -17.157097357547684 OK ( 12.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mp2-2 (180 of 248) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gapw-2 (198 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.24 sec) pot_input.inp 0.427871243040E-01 OK ( 0.06 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.08 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.07 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.07 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.09 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.08 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.09 sec) gmax.inp -0.108299222629E+01 OK ( 0.13 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.12 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.18 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.17 sec) argon.inp -0.211229963864E+00 OK ( 0.86 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.91 sec) water_1.inp 0.374760458659E-02 OK ( 1.11 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.15 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.16 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.14 sec) water_2.inp 0.268336530288E-02 OK ( 1.00 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-1-1 (190 of 248) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-2-erf (199 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260898 OK ( 3.29 sec) 2gly_IT-NEB-CV.inp -1.78745287480099 OK ( 5.65 sec) 2gly_IT-NEB-CV-res.inp -1.79824935313413 OK ( 1.75 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294976327 OK ( 9.10 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84502595441830 OK ( 7.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/NEB/regtest-4 (178 of 248) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.84 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.21 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.06 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.15 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.91 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 2.13 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.03 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.02 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.02 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 ( 0.02 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-14 (192 of 248) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-md-lgvregion (200 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-2-swave (201 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 2.19 sec) crys_per_qmmm_anal.inp -0.03306937241377 OK ( 2.29 sec) crys_per_qmmm_spln.inp -0.03306936676708 OK ( 2.42 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.39 sec) acn-qmmm-re.inp -14.78512402427970 OK ( 0.75 sec) acn-conn-1.inp -291.98859623981934 OK ( 2.69 sec) wat_nacl.inp -16.691503876219251 OK ( 2.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-4 (189 of 248) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-8 (202 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.67 sec) HeH-cdft-secant.inp -2.43380161366968 OK ( 2.56 sec) HeH-cdft-broyden-bt1.inp -2.43247404298099 OK ( 4.19 sec) HeH-cdft-broyden-bt2.inp -2.43226496743063 OK ( 4.07 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270789601674 OK ( 3.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-4-1 (188 of 248) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-2 (203 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093834 OK ( 2.88 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.28 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 ( 1.86 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.34 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.21 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.32 sec) dftd3src1.inp -0.02610167828267 OK ( 6.39 sec) dftd3src2.inp -0.01190472609911 OK ( 11.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dft-vdw-corr-1 (183 of 248) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-almo-eda (204 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728121 OK ( 2.44 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.49 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475010 OK ( 6.81 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 6.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-gapw (187 of 248) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-gauss (205 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.15 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.16 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.15 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.14 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.19 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.16 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.67 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.67 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.57 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.69 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 1.20 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.47 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.63 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.23 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.70 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.86 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-10 (193 of 248) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest-3-3 (206 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/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 ( 2.78 sec) O2-uks-chi-gpw-1.inp 0.102375E+03 OK ( 5.85 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 6.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-chi-1 (191 of 248) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-epr-2 (207 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 1.74 sec) water-cdft-1.inp 7.980507208154 OK ( 0.36 sec) water-cdft-2.inp 7.980507208154 OK ( 0.45 sec) water-cdft-3.inp 7.980507208154 OK ( 0.42 sec) water-cdft-4.inp 7.980507208154 OK ( 0.42 sec) water-cdft-5.inp 7.980507208154 OK ( 0.39 sec) water-cdft-6.inp 7.980507208154 OK ( 0.42 sec) water-cdft-9.inp 9.993315307080 OK ( 5.27 sec) water-cdft-7.inp 7.895327942825 OK ( 0.36 sec) water-cdft-8.inp 7.980463707323 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-1 (195 of 248) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ot-1-vib (208 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622524 OK ( 0.96 sec) h2o_ot_refine_2.inp -17.09533893326596 OK ( 0.93 sec) h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 0.97 sec) h2o_ot_refine_diis_2.inp -17.13286784413787 OK ( 1.00 sec) o2_ot_refine_1.inp -31.50322326962442 OK ( 1.52 sec) o2_ot_refine_2.inp -31.29867256671145 OK ( 1.64 sec) o2_ot_refine_diis_1.inp -31.68975974949590 OK ( 1.95 sec) o2_ot_refine_diis_2.inp -31.26277230138733 OK ( 1.74 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.46 sec) o2_ot_refine_roks.inp -31.23722653728601 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ot-refine (194 of 248) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-all-electron (209 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.65 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.79 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.83 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.59 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.53 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.79 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.65 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.72 sec) Si_tersoff_qmmm.inp -3418.06809308945776 OK ( 5.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/SE/regtest_2 (196 of 248) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hybrid-1 (210 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/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-2020-02-19_19-19-59/tests/Fist/regtest-gauss (205 of 248) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/FARMING/regtest-1 (211 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633920 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126080 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139046 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-2-erf (199 of 248) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/FE/regtest-1 (212 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743675 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602525 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-2-swave (201 of 248) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-9 (213 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012467 OK ( 7.16 sec) Li.inp -7.442887463667663 OK ( 9.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mp2-1 (197 of 248) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ot-refine-3 (214 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 1.39 sec) NO2-ROKS.inp -203.77833570926916 OK ( 3.06 sec) C-levelshift.inp -37.44694658477987 OK ( 1.62 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 5.08 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gapw-2 (198 of 248) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-11 (215 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 1.72 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.48 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.49 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.35 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.46 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.38 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.46 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.58 sec) HeH-cdft-5.inp 0.1451730892954 OK ( 0.90 sec) HeH-cdft-6.inp 0.1451730892954 OK ( 1.02 sec) HeH-cdft-7.inp 0.1451730892951 OK ( 1.05 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.38 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-2 (203 of 248) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-as (216 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 1.50 sec) langevin_regions-2.inp -34.29677997265435 OK ( 1.39 sec) langevin_regions-3.inp -34.28350376127468 OK ( 1.45 sec) langevin_regions-4.inp -34.28727275621164 OK ( 1.41 sec) langevin_regions-5.inp -34.36743837328400 OK ( 2.01 sec) langevin_regions-6.inp -34.36335765695709 OK ( 2.30 sec) langevin_regions-7.inp -34.37404052082773 OK ( 2.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-md-lgvregion (200 of 248) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-rtp-1 (217 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566519 OK ( 19.89 sec) C2H4_GRRM.inp -13.92453880691077 OK ( 0.29 sec) h2o_GRRM.inp 1465.675518 OK ( 3.08 sec) C2H4_frozen_GRRM.inp -13.92453880691077 OK ( 0.29 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.73 sec) C2H4_SCINE.inp -13.13721155237903 OK ( 0.46 sec) h2o_SCINE.inp 1465.675518 OK ( 3.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gpw-9 (186 of 248) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-13 (218 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641183 OK ( 13.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-almo-eda (204 of 248) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nmr-3 (219 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.77 sec) farming-2.inp - OK ( 0.67 sec) farming-3.inp - OK ( 0.86 sec) farming-4.inp - OK ( 0.77 sec) farming-5.inp - OK ( 0.70 sec) farming-6.inp - OK ( 0.66 sec) farming-7.inp - OK ( 0.69 sec) farming-8.inp - OK ( 0.59 sec) farming-9.inp - OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/FARMING/regtest-1 (211 of 248) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/NEB/regtest-2 (220 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.93 sec) G87_2.inp -0.145433971013E+01 OK ( 3.03 sec) G96.inp -0.136974966200E+01 OK ( 3.03 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.14 sec) water.inp -0.217671791223E-04 OK ( 0.97 sec) water_vel.inp 0.326955141887E-03 OK ( 0.98 sec) water_2.inp 0.210987116850E-02 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-8 (202 of 248) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-3-1 (221 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.59 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 ( 0.54 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.46 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.36 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.27 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.30 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.32 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.33 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-9 (213 of 248) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mom-1 (222 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 7.51 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.37 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-epr-2 (207 of 248) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880883 OK ( 2.17 sec) wfn_ex2.inp -636.12635360968181 OK ( 1.69 sec) wfn_ex3.inp -636.12635356503438 OK ( 2.33 sec) wfn_ex4.inp -636.12635359101137 OK ( 2.75 sec) H2O-4.inp -636.04298707893395 OK ( 3.25 sec) LiH.inp 1.045281E+01 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest-3-3 (206 of 248) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/NEB/regtest-1 (223 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-pao-3 (224 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 7.21 sec) evGW_H2O_PBE0_trunc_Clenshaw.inp -17.033765982507560 OK ( 20.75 sec) scGW0_H2O_PBE0_trunc_Clenshaw.inp -17.035007998040641 OK ( 26.05 sec) scGW0_H2O_PBE0_trunc_minimax.inp -17.108489005368256 OK ( 7.71 sec) G0W0_H2O_PBE_periodic.inp 16.42 OK ( 11.73 sec) G0W0_OH_PBE.inp 11.65 OK ( 11.29 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.07 sec) G0W0_OH_PBE_svd.inp 11.65 OK ( 10.48 sec) G0W0_H2O_PBE0_trunc_Clenshaw.inp 15.91 OK ( 11.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-gw-cubic (146 of 248) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/optimize_input/regtest-1 (225 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.28 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.35 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.28 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.32 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-11 (215 of 248) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-spin-spin-1 (226 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 2.36 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.90 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-all-electron (209 of 248) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-properties/resp (227 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681654 OK ( 0.45 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 0.50 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231916 OK ( 0.85 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231909 OK ( 0.87 sec) h2o_ot_refine_3.inp -17.08884672062652 OK ( 0.34 sec) h2o_ot_refine_4.inp -17.11857283462035 OK ( 0.30 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 0.47 sec) o2_ot_refine_4.inp -31.58768162894825 OK ( 0.36 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.18 sec) h2o_ot_precond_2.inp -16.06790080245653 OK ( 0.17 sec) h2o_ot_precond_3.inp -16.02559849773784 OK ( 0.20 sec) h2o_ot_precond_4.inp -15.85782186381703 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ot-refine-3 (214 of 248) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nmr-2 (228 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760515E+03 OK ( 0.43 sec) driver-restart.inp 0.1076965059321602E+03 OK ( 0.66 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/optimize_input/regtest-1 (225 of 248) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest-3-1 (229 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088575 OK ( 3.19 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104153 OK ( 2.88 sec) H2O-hybrid-pbe0.inp -76.31995335312665 OK ( 3.27 sec) H2O-hybrid-b3lyp.inp -76.37338940401851 OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-hybrid-1 (210 of 248) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-field (230 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.75 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.85 sec) H2-rtp.inp -0.90223968349591 OK ( 0.98 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.24 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.94 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-rtp-1 (217 of 248) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/FE/regtest-3 (231 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153458 OK ( 0.83 sec) He_pao_initguess_exp.inp -2.888972913350902 OK ( 0.51 sec) He_pao_initguess_fock.inp -2.888972913350902 OK ( 0.50 sec) He_pao_initguess_rotinv.inp -2.888972913350902 OK ( 0.52 sec) He_pao_initguess_gth.inp -2.888972913350902 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-pao-3 (224 of 248) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-optbas (232 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568774832 OK ( 0.96 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 1.12 sec) 2gly_EB-NEB.inp 49.27319370383506 OK ( 1.09 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/NEB/regtest-1 (223 of 248) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-field efield.inp - OK ( 0.17 sec) dfield.inp - OK ( 0.09 sec) efield_md.inp 0.374760458659E-02 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-field (230 of 248) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-linearscaling (233 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SWARM/regtest-glbopt-1 (234 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 6.93 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.05 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-2020-02-19_19-19-59/tests/Fist/regtest-13 (218 of 248) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.29 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.14 sec) H2.inp -0.037305167769230 OK ( 0.12 sec) H2O-MNDO.inp -12.913048351744980 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SE/regtest-3-1 (229 of 248) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/TAMC/regtest (235 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS (236 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 2.24 sec) be.inp -14.49107600944465 OK ( 8.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-as (216 of 248) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/NEB/regtest-3 (237 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.80 sec) HeH-cdft-state-1.inp 0.048406444556 OK ( 2.24 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 2.18 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573459 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-cdft-3-1 (221 of 248) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-lsroks (238 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.59 sec) CH3OH_periodic.inp 2.456029 OK ( 0.45 sec) graphite.inp -1.073313 OK ( 1.03 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.36 sec) graphite_REPEAT.inp 0.006058 OK ( 1.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-properties/resp (227 of 248) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-lrigpw (239 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.75 sec) ch4-gapw-issc-2.inp 0.1124123675275489E+01 OK ( 0.91 sec) no-gapw-issc-1.inp 0.2411285287782023E+03 OK ( 1.11 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.41 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.70 sec) he-polar-1.inp 0.136258E+02 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-spin-spin-1 (226 of 248) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.31 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.83 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nmr-3 (219 of 248) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/FE/regtest-2 (240 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416964 OK ( 0.78 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 0.84 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 0.83 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.62 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 0.88 sec) h2o_pbe_mom_t2.inp -16.87080862223539 OK ( 0.81 sec) h2o_pbe_mom_t3.inp -16.82720533369757 OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-mom-1 (222 of 248) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-fftw (241 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-quip (242 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-quip (242 of 248) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/ATOM/regtest-libxc (243 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.72 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.15 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/FE/regtest-1 (212 of 248) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-plumed2 (244 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.60 sec) w3-filter.inp -51.14051793380915 OK ( 0.87 sec) w3-filter-2.inp -78.30555080270771 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-linearscaling (233 of 248) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.40 sec) 2gly_DIIS-NEB.inp -2.62726002521105 OK ( 1.60 sec) 2gly_DIIS-SD-NEB.inp -0.92697352471838 OK ( 0.85 sec) 2gly_DIIS-SD-2.inp -1.06490775360942 OK ( 1.59 sec) 2gly_DIIS-DNEB.inp -1.91989337360658 OK ( 1.37 sec) 2gly_DIIS-SM.inp 1.75820641299355 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/NEB/regtest-2 (220 of 248) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/ATOM/regtest-libxc (243 of 248) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sto (245 of 248) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dm-ls-scf-4 (246 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/Fist/regtest-plumed2 (244 of 248) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-almo-trustr (247 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.86 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/NEB/regtest-3 (237 of 248) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026095920 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QMMM/QS/regtest-lrigpw (239 of 248) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nlmo (248 of 248) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271149 OK ( 1.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-fftw (241 of 248) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-lsroks O2.inp -31.43642997434275 OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-lsroks (238 of 248) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.31 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.46 sec) vib-mixed.inp 2160.694012 OK ( 3.41 sec) dip-mixed.inp -17.248506334900597 OK ( 0.91 sec) vib-int-mixed.inp 2284.491113 OK ( 13.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-ot-1-vib (208 of 248) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.31 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.22 sec) LJ10_mincrawl_1.inp -0.28422163E-01 OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/SWARM/regtest-glbopt-1 (234 of 248) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.02 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/FE/regtest-3 (231 of 248) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/TAMC/regtest dimer.inp -31.336010782388776 OK ( 3.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/TAMC/regtest (235 of 248) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 2.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/FE/regtest-2 (240 of 248) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845322 OK ( 1.06 sec) opt-1.inp -.46916008E+03 OK ( 3.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-optbas (232 of 248) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.20 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nmr-2 (228 of 248) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sto H2O_t1.inp -75.65968909944728 OK ( 2.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-sto (245 of 248) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS C.inp -5.33863059845551 OK ( 5.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS (236 of 248) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902113 OK ( 0.83 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902117 OK ( 0.79 sec) H2O-dft-ls-PROOT3.inp -17.031737715849740 OK ( 0.62 sec) H2O-dft-ls-PROOT4.inp -17.031737702667687 OK ( 0.61 sec) H2O-dft-ls-PROOT5.inp -17.031737600341970 OK ( 0.60 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145989 OK ( 0.60 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145989 OK ( 0.59 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145989 OK ( 0.60 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145918 OK ( 0.60 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152430 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-dm-ls-scf-4 (246 of 248) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586640 OK ( 8.02 sec) Si-nlmos.inp 118.5296581594 OK ( 6.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-nlmo (248 of 248) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385613578921 OK ( 5.58 sec) FHchain-dogleg.inp -99.282920716902680 OK ( 10.37 sec) water-ionic-md-cauchy.inp -33.942336572891449 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/tests/QS/regtest-almo-trustr (247 of 248) done in 21.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-02-19_19-19-59 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=92.72, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=34.809, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=24.2614, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=14.939, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=9.898, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.046, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3262 Total number of tests 3262 GREPME 0 0 3262 0 3262 X Summary: correct: 3262 / 3262; 23min Status: OK -------------------------------------------------------------------------- Regtest took 1371.00 seconds. -------------------------------------------------------------------------- Wed Feb 19 19:42:49 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-02-19 19:42:49+00:00