StartDate: 2020-09-19 22:20:34+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: 4ce1476d1f83614fefa1252d0f999b9c8796171b CommitTime: 2020-09-19 23:26:29 +0200 CommitAuthor: Ole Schütt CommitSubject: grid: Check floating point exceptions in grid_collocate_replay Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-pdbg... success :-) #################### Running Image cp2k-pdbg #################### ========== Fetching Git Commit ========== CommitSHA: 4ce1476d1f83614fefa1252d0f999b9c8796171b CommitTime: 2020-09-19 23:26:29 +0200 CommitAuthor: Ole Schütt CommitSubject: grid: Check floating point exceptions in grid_collocate_replay ========== Cleaning Build Cache ========== Discovering programs ... rm -rf /workspace/cp2k/obj/precommit rm -rf /workspace/cp2k/obj/prettified rm -rf /workspace/cp2k/obj/doxified rm -rf /workspace/cp2k/regtesting/local/ssmp/TEST-* rm -rf /workspace/cp2k/regtesting/local/ssmp/LAST-* rm -rf /workspace/cp2k/exe /workspace/cp2k/obj /workspace/cp2k/lib /workspace/cp2k/regtesting ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 51 input files and 0 errors. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/pdbg; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version pdbg -cp2kdir ../../../ *************************** testing started ****************************** started on Sat 19 Sep 2020 10:30:10 PM UTC configuration: local-pdbg regtesting location summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10 regtesting location last dir: /workspace/cp2k/regtesting/local/pdbg/LAST-local-pdbg ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 2 OMP_NUM_THREADS = 1 cp2k_run_prefix = mpiexec --bind-to none -np 2 cp2k_run_postfix = cp2k_prefix = mpiexec --bind-to none -np 2 /workspace/cp2k/regtesting/local/pdbg/../../..//exe/local/cp2k.pdbg cp2k_postfix = cp2k_version = pdbg dir_triplet = local job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: 4ce1476d1f83614fefa1252d0f999b9c8796171b Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: d2dfe6e25efde255f72ac27f542124b69c7af1c2 CommitTime: 2020-09-19 23:26:29 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: grid: Check floating point exceptions in grid_collocate_replay --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115564 115564 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-10.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-10.2.0/bin/g++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__COSMA -D__ELPA -D__LIBPEXSI -D__QUIP -D__PLUMED2 -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__SPFFT -D__SIRIUS -D__HAS_IEEE_EXCEPTIONS -D__CHECK_DIAG # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 -fsanitize=leak -fcheck=all,no-array-temps -ffpe-trap=invalid,zero,overflow -finit-derived -finit-real=snan -finit-integer=-42 -Werror=realloc-lhs -finline-matmul-limit=0 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O1 -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/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-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.15.1/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.12/include' -I/opt/cp2k-toolchain/install/sirius-7.0.0/include -std=c99 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O1 -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/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-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.15.1/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.12/include' -I/opt/cp2k-toolchain/install/sirius-7.0.0/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -L'/opt/cp2k-toolchain/install/lapack-3.9.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/lapack-3.9.0/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-1.16.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -L'/opt/cp2k-toolchain/install/cosma-2.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/cosma-2.2.0/lib' -L'/opt/cp2k-toolchain/install/elpa-2020.05.001/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2020.05.001/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -L'/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -L'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/lib' -L'/opt/cp2k-toolchain/install/plumed-2.6.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.6.1/lib' -L'/opt/cp2k-toolchain/install/gsl-2.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.6/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/spglib-1.15.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.15.1/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.12/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.12/lib' -L'/opt/cp2k-toolchain/install/sirius-7.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.0.0/lib' LIBS = -lsirius -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -lgsl -lgslcblas -lplumed -ldl -lstdc++ -lz -ldl -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lcosma_pxgemm -lcosma -lgrid2grid -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lmpicxx -llapack -lblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (pdbg) =========== mpif90 --version GNU Fortran (GCC) 10.2.0 Copyright (C) 2020 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 (pdbg) =========== /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gcc --version gcc (GCC) 10.2.0 Copyright (C) 2020 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 (pdbg) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.34 Copyright (C) 2020 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (pdbg) ========== make --version GNU Make 4.2.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2016 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (pdbg) ========= /usr/bin/env python3 --version Python 3.8.2 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc17 (Development Version) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=pdbg (make output is written to /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/make.out) make -j 32 ARCH=local VERSION=pdbg went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/pdbg/../../..//exe/local/cp2k.pdbg : linux-vdso.so.1 (0x00007ffe43353000) liblsan.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/liblsan.so.0 (0x00007f053e48b000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.12/lib/libspfft.so.0 (0x00007f053e454000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.15.1/lib/libsymspg.so.1 (0x00007f053e405000) libhdf5.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5.so.200 (0x00007f053df0f000) libhdf5_hl.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5_hl.so.200 (0x00007f053dee9000) libgsl.so.25 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgsl.so.25 (0x00007f053dc2e000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgslcblas.so.0 (0x00007f053dbf1000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.6.1/lib/libplumed.so (0x00007f053dbe6000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f053dbdc000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libstdc++.so.6 (0x00007f053da07000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f053d9eb000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f053d9c8000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007f053d9b2000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f053d78e000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f053d786000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007f053d47d000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007f053d459000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpifort.so.12 (0x00007f053d3da000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgfortran.so.5 (0x00007f053d121000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f053cfd0000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgomp.so.1 (0x00007f053cf8f000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgcc_s.so.1 (0x00007f053cf75000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libquadmath.so.0 (0x00007f053cf2c000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f053cd3a000) /lib64/ld-linux-x86-64.so.2 (0x00007f053ed7d000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f053cd2f000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.6.1/lib/libplumedKernel.so (0x00007f053c53c000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack quip smm_dnn smm xsmm plumed2 has_ieee_exceptions spglib sirius check_diag Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/test/UNIT/parallel_rng_types_unittest (1 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/UNIT/parallel_rng_types_unittest (1 of 265) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/test/UNIT/libcp2k_unittest (2 of 265) Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/test/UNIT/grid_collocate_unittest (3 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-corr_dipm (4 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-admm-gapw (5 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/UNIT/grid_collocate_unittest (3 of 265) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-rs-dhft (6 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sos-mp2-lr (7 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-rpa-lr (8 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/UNIT/libcp2k_unittest (2 of 265) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mp2-lr (9 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-xastdp (10 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-negf (11 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-negf-fft (12 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ri-rpa-axk (13 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ri-rpa-rse (14 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-hirshfeld-2 (15 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-hirshfeld (16 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SIRIUS/regtest-1 (17 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-embed (18 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-pod (19 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615062 OK ( 2.91 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.84 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.86 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.69 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.66 sec) HeH-cdft-3.inp 1.197176182551 OK ( 0.82 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-hirshfeld (16 of 265) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-debug-1 (20 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144114 OK ( 7.65 sec) H2O-srLDAlrMP2.inp -14.953293495364475 OK ( 9.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-rs-dhft (6 of 265) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-debug-2 (21 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615062 OK ( 2.95 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 1.72 sec) HeH-cdft-state-2.inp 1.849710970029 OK ( 3.56 sec) HeH-mixed-cdft-1.inp 204.357138289229 OK ( 1.24 sec) HeH-mixed-cdft-2.inp 154.149819064047 OK ( 1.22 sec) HeH-mixed-cdft-3.inp -2.80477609770115 OK ( 1.19 sec) HeH-mixed-cdft-8.inp 204.357138289229 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-hirshfeld-2 (15 of 265) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-debug-3 (22 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757774931 OK ( 16.70 sec) Cubic_RPA_RSE_H2.inp -1.174785704119250 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ri-rpa-rse (14 of 265) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-diag (23 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330660486 OK ( 15.31 sec) H2O-sos-mp2-lr.inp -16.861066997406553 OK ( 13.30 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sos-mp2-lr (7 of 265) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/xTB/regtest-1 (24 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411407824 OK ( 15.77 sec) RPA_AXK_H2O_svd.inp -17.230359328486170 OK ( 16.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ri-rpa-axk (13 of 265) done in 34.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 7.49 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 25.52 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-corr_dipm (4 of 265) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/xTB/regtest-2 (25 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/xTB/regtest-3 (26 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621211 OK ( 10.77 sec) H2O-ri-rpa-lr-mme.inp -16.851159582017392 OK ( 4.75 sec) H2O-rpa-axk-lr.inp -16.840956522828417 OK ( 11.35 sec) H2O-rpa-cubic-lr.inp -16.867724875641922 OK ( 13.87 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482751939 OK ( 5.62 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-rpa-lr (8 of 265) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/xTB/regtest-4 (27 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373261707 OK ( 9.35 sec) H2O-mp2-gpw-lr.inp -16.964068900722367 OK ( 6.02 sec) H2O-ri-mp2-lr.inp -16.861821881784486 OK ( 10.04 sec) H2O-ri-mp2-lr-mme.inp -16.856287095031785 OK ( 23.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mp2-lr (9 of 265) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/xTB/regtest-5 (28 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-negf li_chain.inp - OK ( 63.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-negf (11 of 265) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/xTB/regtest-debug (29 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 81.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-negf-fft (12 of 265) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-almo-strong (30 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501141 OK ( 2.63 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.87 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 0.96 sec) H2O-32-xtb-ls-4.inp -92.315984055047480 OK ( 1.26 sec) H2O-32-xtb-ls-5.inp -92.315984900840050 OK ( 1.20 sec) H2O-32-xtb-ls-6.inp -92.315984055047480 OK ( 1.20 sec) H2O-32-xtb-ls-7.inp -92.315984880279331 OK ( 1.06 sec) H2O-32-xtb-ls-8.inp -92.315984903564384 OK ( 1.13 sec) H2O-xtb-tc2-1.inp -92.315984177511567 OK ( 1.23 sec) H2O-xtb-tc2-2.inp -92.315984177511154 OK ( 1.06 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.71 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.76 sec) h2o_vib.inp 1465.664690 OK ( 3.85 sec) tmol.inp -41.908538858132466 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/xTB/regtest-4 (27 of 265) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-elpa-2 (31 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484170 OK ( 0.68 sec) H2O-elpa-redistribute-forced.inp -16.973327966484170 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-elpa-2 (31 of 265) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-5 (32 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.75 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.81 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 2.42 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 8.11 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 1.04 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 2.76 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/xTB/regtest-debug (29 of 265) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Pimd/regtest-1 (33 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.39 sec) h2o_rtp.inp -5.76549019124211 OK ( 9.49 sec) h2o_emd.inp -5.76683221354589 OK ( 6.08 sec) si8_wan.inp -14.36403406802524 OK ( 2.49 sec) si_kp.inp -14.75266668155265 OK ( 5.19 sec) tmol.inp -41.90853885813245 OK ( 1.21 sec) ch2o.inp -7.84456570305607 OK ( 0.42 sec) ch2o_print.inp -7.84456570305607 OK ( 0.52 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.77 sec) ch2o_dens.inp -7.84456570305607 OK ( 2.25 sec) ch2o_loc.inp -13.55045387785838 OK ( 2.18 sec) ch2o_mos.inp -7.84456570305607 OK ( 1.19 sec) si_print.inp -14.75266668154359 OK ( 4.79 sec) si_band.inp -14.75266668154359 OK ( 3.87 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.58 sec) graphite-stm.inp -7.91352193418839 OK ( 12.63 sec) si_dos.inp -14.75266668154359 OK ( 3.93 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/xTB/regtest-3 (26 of 265) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Pimd/regtest-2 (34 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 2.65 sec) H2O-field-gopt-lsd.inp -5.76960970095197 OK ( 5.07 sec) H2O-field.inp - OK ( 18.60 sec) H2O-field-lsd.inp -5.76948986131182 OK ( 1.23 sec) HF-field.inp -5.62817044142138 OK ( 2.47 sec) HF-field-gopt.inp -5.66007154661389 OK ( 1.91 sec) HF-field-debug.inp - OK ( 15.87 sec) HF-dfilter-debug.inp - OK ( 8.85 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 3.36 sec) HF-dfield.inp -5.66099020966660 OK ( 1.23 sec) HF-dfield-debug.inp - OK ( 8.09 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.29 sec) HF-loc-field-gopt.inp -5.66976248340458 OK ( 2.59 sec) HF-loc-field-debug.inp - OK ( 2.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/xTB/regtest-2 (25 of 265) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mp2-grad (35 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 50.22 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 54.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-debug-3 (22 of 265) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-kp-2 (36 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102486 OK ( 1.49 sec) He2H-cdft-state-1a.inp 1.594524947126 OK ( 2.98 sec) He2H-cdft-state-1b.inp 0.515235783271 OK ( 5.64 sec) He2H-cdft-state-2a.inp 1.994632273711 OK ( 5.44 sec) He2H-cdft-state-2b.inp 1.852668458851 OK ( 2.82 sec) He2H-mixed-cdft-1.inp -6.84813719572664 OK ( 2.43 sec) He2H-mixed-cdft-2.inp -7.90368523892107 OK ( 2.39 sec) He2H-mixed-cdft-3.inp -5.78009324694221 OK ( 1.72 sec) He2H-mixed-cdft-4.inp -6.73674733879536 OK ( 9.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-5 (32 of 265) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-pao-2 (37 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 2.47 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.66 sec) ch2o_lsd.inp -7.19650182424155 OK ( 4.39 sec) ch2o_smear.inp -7.19650182424155 OK ( 3.69 sec) tmol.inp -41.90853885813245 OK ( 1.03 sec) h2.inp -1.03458111733093 OK ( 0.71 sec) h2_kab.inp -0.99816595710836 OK ( 0.76 sec) h2o-md.inp -185.14802701162785 OK ( 16.69 sec) h2o_str.inp -5.76547341028038 OK ( 6.54 sec) h2o-atprop.inp -185.16704903779495 OK ( 18.41 sec) h2o-atprop0.inp -187.45499307089003 OK ( 2.68 sec) si_geo.inp -14.55678348978413 OK ( 3.49 sec) si_kp.inp -14.75431646565682 OK ( 44.50 sec) h2o_dimer.inp -11.54506384130837 OK ( 2.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/xTB/regtest-1 (24 of 265) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-tddfpt-2 (38 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720717599 OK ( 19.57 sec) bn.inp -50.599959228811827 OK ( 22.62 sec) BNH2-sheet.inp -13.641848377424139 OK ( 22.27 sec) FH-chain.strong.inp -98.638850796748173 OK ( 4.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-almo-strong (30 of 265) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-tddfpt-3 (39 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212948 OK ( 19.87 sec) hellium-pbe-4A.inp -4.96152027219931 OK ( 39.16 sec) hellium-pbe-5A.inp -4.96149931113839 OK ( 30.78 sec) ethylene-pbe-4A.inp -26.56120428945597 OK ( 23.76 sec) furane-pbe-4A.inp -80.83277823390861 OK ( 61.54 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-pod (19 of 265) done in 180.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-p-efield (40 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846773 OK ( 3.39 sec) He2-cdft-diag-1.inp -4.526329437291765 OK ( 3.96 sec) He2-cdft-diag-2.inp -4.526329530761115 OK ( 3.93 sec) He2-mixed-cdft-diag-1.inp 444.493157682013 OK ( 2.11 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 2.07 sec) He2-mixed-cdft-diag-3.inp 444.493471275990 OK ( 2.07 sec) He2-mixed-cdft-diag-5.inp 444.493471275990 OK ( 2.10 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 2.19 sec) He2-mixed-cdft-diag-7.inp 535.869873289159 OK ( 2.08 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112423038 OK ( 3.46 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417573125 OK ( 3.31 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790126730 OK ( 2.07 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520462 OK ( 24.11 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492639 OK ( 21.68 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075422851 OK ( 28.87 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177851 OK ( 25.60 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401436 OK ( 14.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-diag (23 of 265) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mp2-stress (41 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 55.03 sec) ice.inp -46.31849039724638 OK ( 16.07 sec) ice2.inp -46.30633640910415 OK ( 33.39 sec) Ru_geo.inp -7.01246011343497 OK ( 28.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/xTB/regtest-5 (28 of 265) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ri-rpa (42 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 17.32 sec) h2o_polar.inp 0.164538039002E+02 OK ( 22.56 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 12.92 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 17.39 sec) h2o_gga.inp 0.163373158129E+02 OK ( 47.16 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 57.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-debug-1 (20 of 265) done in 182.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-kg (43 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331309717E+02 OK ( 52.13 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 54.07 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 20.04 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 65.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-debug-2 (21 of 265) done in 197.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ec (44 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918448 OK ( 17.00 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918448 OK ( 17.96 sec) CH3-BP-CAUCHY.inp -7.34857884918449 OK ( 17.83 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959391 OK ( 9.94 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586201 OK ( 15.02 sec) H2O-ADMMP-OPTX.inp -16.84585714177487 OK ( 5.46 sec) O2-triplet-ADMMS.inp -31.32005439237865 OK ( 42.08 sec) MD-1.inp -8.05212222523915 OK ( 34.92 sec) H2-geo-ALL.inp -1.15560300364688 OK ( 20.55 sec) MD-2-ALL.inp -8.05318571872206 OK ( 29.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-admm-gapw (5 of 265) done in 221.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-4 (45 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 19.11 sec) ch2o_t2.inp 0.241502E+00 OK ( 26.70 sec) ch2o_t3.inp 0.182932E+00 OK ( 16.01 sec) ch2o_t4.inp 0.241502E+00 OK ( 11.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-tddfpt-3 (39 of 265) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-8 (46 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106035273 OK ( 12.79 sec) H2O_grad_gpw.inp -16.990049611259135 OK ( 14.77 sec) H2_H2_no_freeHFX.inp -2.307711033963813 OK ( 8.17 sec) O2_dyn.inp -31.519148246528555 OK ( 9.15 sec) O2_dyn_mme.inp 0.50585576 OK ( 21.28 sec) CH_dyn_screen.inp -5.700371305132265 OK ( 11.12 sec) MOM_MP2_geoopt.inp -13.969020228400414 OK ( 13.01 sec) H2O_MD_mme.inp -17.056807611793484 OK ( 16.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mp2-grad (35 of 265) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-2-3 (47 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SIRIUS/regtest-1 Au.inp -147.225566682751520 OK ( 40.73 sec) Fe.inp -253.637351900135229 OK ( 21.37 sec) Fe_dos.inp -253.637351900135229 OK ( 21.39 sec) He-full-potential.inp -2.834735461149943 OK ( 96.19 sec) SrVO.inp -156.376729570263223 OK ( 46.37 sec) LiF.inp -36.658529533919037 OK ( 6.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SIRIUS/regtest-1 (17 of 265) done in 239.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sccs-3 (48 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550162E-01 OK ( 5.45 sec) H2O_stress_numdiag_mme.inp 7.69447585E-02 OK ( 8.65 sec) H2_stress_num.inp -3.92969741E+00 OK ( 13.08 sec) H2_stress_num_mme.inp -1.10026731E+00 OK ( 9.08 sec) CH3_stress_an.inp 1.66383005E+01 OK ( 14.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mp2-stress (41 of 265) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-5 (49 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380049029 OK ( 18.20 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110842 OK ( 23.25 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sccs-3 (48 of 265) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hfx (50 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375802 OK ( 11.63 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243490 OK ( 9.91 sec) RI_RPA_CH3.inp -7.415612316027774 OK ( 14.10 sec) RI_RPA_H2O_SYRK.inp -17.145691221375802 OK ( 11.32 sec) RI_RPA_minimax_H_atom.inp -0.510122901484645 OK ( 5.56 sec) RI_RPA_H2O_minimax.inp -17.145691263471004 OK ( 11.69 sec) RI_RPA_H2O_PBE0.inp -17.122863632433319 OK ( 11.66 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055316 OK ( 15.50 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463743813 OK ( 5.79 sec) RI_RPA_H2O_svd.inp -17.145632690184609 OK ( 11.32 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845185 OK ( 8.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ri-rpa (42 of 265) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hfx-2 (51 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379991 OK ( 1.28 sec) H2O-sl.inp -16.68704759379985 OK ( 1.74 sec) H2O-lsd-c.inp -16.68704759379991 OK ( 1.45 sec) H2O-lsd-sl.inp -16.68704759379985 OK ( 1.97 sec) H2O-lsd-c_ic.inp -16.68704759379991 OK ( 1.51 sec) H2O-lsd-sl_ic.inp -16.68704759379985 OK ( 1.97 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hfx-2 (51 of 265) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-7-1 (52 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 8.74 sec) Ne-LDA-e_range.inp 829.640328 OK ( 2.87 sec) H2O-B3LYP-full.inp 519.822873 OK ( 24.05 sec) H2O-B3LYP-full-restart.inp - OK ( 1.64 sec) CO-PBE0.inp 519.471902 OK ( 10.02 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 63.17 sec) H2O-32-ot_solver.inp 500.422869 OK ( 33.51 sec) Ne-pbc-truncated.inp 890.773794 OK ( 5.11 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.49 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 4.09 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 5.18 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 5.17 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 60.65 sec) CH3-PBE-uks.inp 265.243341 OK ( 81.91 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 5.16 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 6.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-xastdp (10 of 265) done in 339.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mom-2 (53 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-kg H2_MD.inp -3.154884766820640 OK ( 21.70 sec) H2_MD-2.inp -3.154887170905782 OK ( 16.83 sec) H2_MD-3.inp -2.128219668106015 OK ( 11.28 sec) H2-libxc.inp -3.045353063882921 OK ( 1.18 sec) H2-libxc-ot.inp -3.045353063674080 OK ( 4.21 sec) H2-libxc-diag.inp -3.045353063886826 OK ( 2.13 sec) geo-phase-1.inp -2.229629395563994 OK ( 25.35 sec) geo-phase-2.inp - OK ( 0.21 sec) H2_KG-1.inp -3.085715087444325 OK ( 1.28 sec) H2_KG-2.inp -3.226998422825087 OK ( 5.00 sec) H2_H2O-xcLC.inp -18.143825548681040 OK ( 2.04 sec) H2_H2O-xcLLP.inp -18.143534965542116 OK ( 2.05 sec) H2_H2O-xcPW86.inp -18.143043341041889 OK ( 2.08 sec) H2_H2O-xcPW91.inp -18.142668217740255 OK ( 2.00 sec) H2_H2O-xcT92.inp -18.143724635395156 OK ( 2.12 sec) H2_H2O_ks.inp -18.130229623675440 OK ( 4.56 sec) H2_H2O_lsks.inp -18.130225855669231 OK ( 3.75 sec) H2-none.inp -3.359679557391886 OK ( 3.25 sec) H2_H2O-vdW.inp -18.149003391709424 OK ( 2.25 sec) H2_H2O-lri.inp 0.00011458 OK ( 9.44 sec) H2_H2O-kglri.inp -18.315743021316223 OK ( 9.96 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-kg (43 of 265) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gw (54 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153569 OK ( 2.48 sec) H2_H2O_ec.inp -18.464108628179293 OK ( 5.95 sec) H2_H2O_ecprim.inp -18.407102543305832 OK ( 4.30 sec) 2H2O_ecmao.inp -34.083890171069818 OK ( 16.03 sec) 2H2O_ecmao2.inp -34.502458683511215 OK ( 122.83 sec) H2O_ec.inp -17.262953794247277 OK ( 3.44 sec) HF_ec_dipole.inp -24.891706036835373 OK ( 8.73 sec) HF_ec_field.inp -24.890870603139494 OK ( 8.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ec (44 of 265) done in 180.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-rel (55 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 33.91 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 32.16 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 48.95 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 37.41 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 37.20 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 28.11 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 24.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-tddfpt-2 (38 of 265) done in 250.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-admm-qps (56 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360945210 OK ( 41.85 sec) H2O_H2_pbe_mp2.inp -18.317851232515345 OK ( 41.56 sec) H2O_H2_pbe_rpa_restart.inp -18.361085678185908 OK ( 11.68 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805929486 OK ( 72.75 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711875 OK ( 12.58 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558138 OK ( 12.29 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244820 OK ( 22.86 sec) H2O_H2_pbe_grid.inp -18.324624974104868 OK ( 37.07 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387248 OK ( 10.10 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378167 OK ( 9.39 sec) H_H_given_embed.inp -0.490806789474781 OK ( 2.83 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164013 OK ( 69.42 sec) H2O_H2_pbe_FAB.inp -18.382658542704203 OK ( 61.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-embed (18 of 265) done in 420.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sccs-1 (57 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564033 OK ( 3.94 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855219 OK ( 5.58 sec) evGW_H2O_PBE.inp -17.052437673848036 OK ( 4.55 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855201140 OK ( 11.35 sec) evGW_OH_PBE.inp -16.414920515653780 OK ( 7.04 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185083329 OK ( 4.27 sec) G0W0_H2O_PBE_periodic.inp -17.144843116451906 OK ( 25.78 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 3.24 sec) evGW_OH_PBE_svd.inp -16.452864482256576 OK ( 7.08 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671217566 OK ( 4.20 sec) scGW0_H2O_PBE.inp -17.118441200805211 OK ( 4.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gw (54 of 265) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-kp-1 (58 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650720 OK ( 6.79 sec) si8_kerker.inp -31.15224294859120 OK ( 6.90 sec) si8_pulay.inp -31.16058546019470 OK ( 6.82 sec) si8_broy.inp -31.14863007620939 OK ( 7.05 sec) si8_pulay_md.inp -31.16148751713635 OK ( 26.15 sec) si8_pulay_skip.inp -31.16145405092693 OK ( 12.27 sec) si8_pulay_reduce.inp -31.16058546019445 OK ( 6.98 sec) si8_pulay_restore.inp -31.16058546019470 OK ( 6.88 sec) si8_pulay_inverse.inp -31.16058546019461 OK ( 6.93 sec) si8_pulay_inv_dbcsr.inp -31.16058546019007 OK ( 6.93 sec) si8_pulay_off.inp -33.01431207828379 OK ( 6.89 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986723 OK ( 7.10 sec) si8_pulay_mocubes.inp -31.16058546019470 OK ( 7.09 sec) si7c_kerker_test4.inp -32.89092890929143 OK ( 8.21 sec) si7c_kerker_test4_nopmix.inp -32.96309487122834 OK ( 8.42 sec) si7c_pulay_gapw.inp -32.83710556026531 OK ( 11.06 sec) si7c_broy_gapw.inp -32.76991775845819 OK ( 12.43 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208427 OK ( 15.48 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739009 OK ( 2.89 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873961 OK ( 14.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-5 (49 of 265) done in 207.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-kp-3 (59 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861111 OK ( 4.53 sec) H2O-field-gopt-lsd.inp -16.84348812829900 OK ( 7.44 sec) H2O-field.inp -15.90320150373306 OK ( 1.20 sec) H2O-field-lsd.inp -15.92914916395208 OK ( 2.00 sec) HF-field.inp -24.70767796237125 OK ( 9.53 sec) HF-field-gopt.inp -24.70292863028967 OK ( 26.96 sec) HF-field-debug.inp - OK ( 47.74 sec) HF-dfilter-debug.inp - OK ( 24.86 sec) HF-dfield-gopt.inp -24.70417205608769 OK ( 19.44 sec) HF-dfield.inp -24.70404339826430 OK ( 9.84 sec) HF-dfield-debug.inp - OK ( 41.68 sec) HF-loc-field.inp -24.70412191165752 OK ( 10.07 sec) HF-loc-field-gopt.inp -24.72100063320880 OK ( 29.59 sec) HF-loc-field-debug.inp - OK ( 22.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-p-efield (40 of 265) done in 271.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-slab (60 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 57.65 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 58.54 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 3.04 sec) w512_pint_gle.inp -3.5646497002020938 OK ( 4.23 sec) w512_pint_pile.inp 3.1079980573539614 OK ( 5.15 sec) w512_pint_piglet.inp 218.99114652708553 OK ( 38.34 sec) w512_pint_qtb_fp0.inp 3.1097152626523572 OK ( 6.20 sec) w512_pint_qtb_fp1.inp 3.1102704018032385 OK ( 6.71 sec) w512_pint_qtb_fp1-1.restart 8.5170440538047920 OK ( 7.70 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 0.64 sec) he32_density.inp -2.1415575929544158E-005 OK ( 4.48 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 35.30 sec) he32_only_worm_restart.inp 3.1056893819001900E-004 OK ( 13.73 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 35.15 sec) water-in-helium-striding.inp 9.2149634888322771E-002 OK ( 35.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Pimd/regtest-2 (34 of 265) done in 349.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/ATOM/regtest-pseudo (61 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408546 OK ( 18.88 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606963 OK ( 22.93 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sccs-1 (57 of 265) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/DFTB/regtest-scc (62 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089235 OK ( 2.06 sec) H2O-hfx-2.inp -75.88215405089232 OK ( 2.26 sec) H2O-hfx-3.inp -75.90339016479410 OK ( 2.23 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 7.57 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 7.67 sec) H2O_pw.inp -3.7204188635 OK ( 5.43 sec) H2O_pw_a.inp -3.7270114713 OK ( 5.30 sec) H2O_pw_b.inp -1.9046706475 OK ( 4.74 sec) 4H2O-disk.inp -301.75610704463645 OK ( 8.80 sec) 4H2O-mix-disk-ram.inp -301.75610704463645 OK ( 8.79 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463645 OK ( 19.15 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 21.66 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 13.03 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 13.45 sec) H2O-hfx-atprop.inp -16.95511512921416 OK ( 2.62 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 12.18 sec) H2O-hfx-ls-rtp.inp -16.83980778496807 OK ( 6.42 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496807 OK ( 6.67 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 10.42 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 13.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hfx (50 of 265) done in 193.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/DFTB/regtest-scc-2 (63 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328111 OK ( 2.28 sec) H2O_pao_exp.inp -17.202700832967260 OK ( 16.74 sec) H2O_pao_fock.inp -17.202700809207620 OK ( 37.70 sec) H2O_pao_rotinv.inp -17.202692126975876 OK ( 91.70 sec) H2O_pao_eq_prim.inp -17.202700829853740 OK ( 1.10 sec) H2O_pao_gth.inp -17.202684748185533 OK ( 38.00 sec) H2O_pao_exp_cluster.inp -17.202700830166105 OK ( 1.43 sec) H2O_pao_exp_cluster_sp.inp -17.202702680110527 OK ( 1.08 sec) H2O_pao_exp_sp.inp -17.202699850736295 OK ( 1.08 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 35.62 sec) H2O_pao_exp_hybrid.inp -17.202700830086066 OK ( 6.95 sec) H2O_pao_fock_hybrid.inp -17.202700806800468 OK ( 11.21 sec) H2O_pao_rotinv_hybrid.inp -17.202694076105796 OK ( 31.39 sec) H2O_pao_gth_hybrid.inp -17.202681595946526 OK ( 4.12 sec) H2O_ref2.inp -17.202822380855661 OK ( 2.35 sec) H2O_pao_rotinv_restart.inp -17.202811347276125 OK ( 2.23 sec) H2O_pao_check_grad.inp - OK ( 19.82 sec) H2O_pao_mixing.inp -17.204697953018268 OK ( 21.87 sec) H2O_pao_minimal.inp -17.140031230470623 OK ( 2.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-pao-2 (37 of 265) done in 348.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/DFTB/regtest-debug (64 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.65 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.67 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.95 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/DFTB/regtest-debug (64 of 265) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-3 (65 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 7.61 sec) hcn_ts_r.inp 0.0841824087 OK ( 7.37 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 6.58 sec) hcn_ts_fix_e.inp -0.0641024763 OK ( 16.22 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 15.48 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 15.41 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 15.17 sec) hcn_md.inp -16.50121471895395 OK ( 9.59 sec) hcn_meta_coord.inp -16.65113632013815 OK ( 11.32 sec) hcn_meta_chaincoord.inp -16.64019903493737 OK ( 11.83 sec) hcn_meta_chaincoord_kind.inp -16.64019903493737 OK ( 11.40 sec) H2O_meta_pop.inp -17.15519749563098 OK ( 10.95 sec) H2O_meta_langevin.inp -17.16840565115277 OK ( 14.14 sec) Au13ico_mtd.inp -433.32355790140514 OK ( 27.97 sec) Au12_rmsd_AB_mtd.inp -397.79481882171979 OK ( 20.86 sec) Au12_rmsd_A_mtd.inp -397.77606915971251 OK ( 20.80 sec) H2O-tpss_lsd.inp -34.34058398103669 OK ( 9.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-2-3 (47 of 265) done in 250.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ot (66 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.28 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.38 sec) h2o_pint_qs_nve.inp -17.137404051037063 OK ( 12.18 sec) h2o_pint_qs_nose.inp -17.129537082566632 OK ( 12.96 sec) h2o_pint_qs_nose_restart.inp -17.129536882732690 OK ( 13.00 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.26 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.26 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.27 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.27 sec) he32_only.inp -2.1415575929544158E-005 OK ( 61.46 sec) he32_only_restart.inp -1.4377236656991888E-005 OK ( 60.66 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 60.09 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 60.65 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 62.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Pimd/regtest-1 (33 of 265) done in 400.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-1 (67 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.81 sec) si8_broy_stm.inp -30.92831595126396 OK ( 6.20 sec) si8_broy_wc.inp 1902.3466149699 OK ( 4.92 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 7.91 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 8.09 sec) si8_broy_dav_t300.inp -30.97124289409469 OK ( 7.65 sec) si8_broy_dav_t300_r.inp -31.06536104796952 OK ( 10.32 sec) si8_broy_dav_t5000_r.inp -31.15851464034251 OK ( 7.14 sec) si8_broy_dav_t300_lsd.inp -30.97300207097196 OK ( 13.38 sec) si8_broy_std_md.inp -31.06548770703475 OK ( 17.60 sec) si8_broy_dav_md.inp -31.07283550686628 OK ( 18.18 sec) si8_broy_davsparse_md.inp -31.06607603274097 OK ( 17.23 sec) si8_broy_ch.inp -30.95911274385515 OK ( 13.68 sec) mao_1.inp -34.30168601758719 OK ( 16.99 sec) mao_2.inp -34.30168601758719 OK ( 16.85 sec) mao_3.inp -34.30168601758719 OK ( 18.03 sec) mao_4.inp -16.76483187199734 OK ( 18.90 sec) mao_5.inp -17.15424637321076 OK ( 5.20 sec) local_energy.inp -34.30165995965544 OK ( 6.46 sec) local_stress.inp -31.06560242697207 OK ( 22.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-8 (46 of 265) done in 257.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ps-implicit-2-1 (68 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 1.77 sec) H2O-6.inp -17.14603641519601 OK ( 0.72 sec) H2-geo-1.inp -0.58531808516493 OK ( 1.41 sec) H2-geo-2.inp -1.12365243716354 OK ( 4.31 sec) H2-geo-3.inp -1.12364549811054 OK ( 3.75 sec) H2-geo-4.inp -1.09108573600833 OK ( 10.85 sec) H2-geo-5.inp -1.15154865140326 OK ( 22.89 sec) Cu.inp -64.51883502594849 OK ( 1.63 sec) H2O-debug-1.inp -8.12084591824420 OK ( 4.52 sec) H2O-debug-2.inp -16.00183627257294 OK ( 2.19 sec) H2O-debug-3.inp -15.74262975093196 OK ( 1.37 sec) H2O-debug-4.inp -15.74262975093196 OK ( 1.60 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 8.80 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 17.60 sec) H2O-debug-7.inp -34.01122049555120 OK ( 15.25 sec) C2H4-meta.inp -14.34735860769571 OK ( 1.75 sec) test-pdb.inp -115.77996962538714 OK ( 4.74 sec) H2O+SC.inp - OK ( 2.94 sec) spin_restraint.inp -4.63868802468069 OK ( 4.67 sec) H2O-meta_g.inp -17.16168353866057 OK ( 7.41 sec) H2O-meta_hydro.inp -77.65379785769628 OK ( 7.42 sec) H2O-7.inp -17.14737299451047 OK ( 2.70 sec) H2O_wavelet_free.inp -16.59417144640913 OK ( 2.06 sec) H2O_wavelet_free2.inp -16.58217277110850 OK ( 2.10 sec) H2O_wavelet_XZ.inp -16.58705134722981 OK ( 1.74 sec) NO2-EFG-1.inp 0.2895206349753394E+00 OK ( 1.48 sec) H2O-8.inp -16.99998002341538 OK ( 1.43 sec) H2O-9.inp -17.16151288984428 OK ( 10.08 sec) H.inp -0.40345508311902 OK ( 1.62 sec) basis_none_1.inp -17.10569678759898 OK ( 20.15 sec) basis_none_2.inp -17.11076726695870 OK ( 15.51 sec) cell-1.inp -21.0495583581 OK ( 1.62 sec) cell-2.inp -21.0496558677 OK ( 1.42 sec) He3_multi_ddapc.inp -7.33496694525846 OK ( 2.55 sec) N.inp -9.66927782045850 OK ( 1.01 sec) N_notfixedMM.inp -9.66080047890003 OK ( 1.01 sec) h2o-otdiag.inp -17.09951347030689 OK ( 4.67 sec) h2o-diag.inp -16.10105776251689 OK ( 0.66 sec) h2o-diag-sub.inp -17.10796281427773 OK ( 1.54 sec) h2o-otdiag-lsd.inp -12.43939517338370 OK ( 5.53 sec) H2O-extpot.inp -17.140002715568841 OK ( 5.90 sec) H-extpot.inp 0.367583149161542 OK ( 2.19 sec) H2O-analytic_vee.inp -17.165089831920145 OK ( 8.54 sec) H2O-read_cube.inp -17.165069594406514 OK ( 4.85 sec) 2H2O_meta_welltemp.inp -34.16302155139682 OK ( 4.80 sec) ND3_meta_welltemp.inp -11.80921591725154 OK ( 2.79 sec) H2O-gapw.inp -17.13880431623733 OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-4 (45 of 265) done in 282.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-rtp-3 (69 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-kp-3 cc1.inp -45.38964266770518 OK ( 58.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-kp-3 (59 of 265) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dft-vdw-corr-3 (70 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499794 OK ( 27.16 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505700 OK ( 27.48 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146385 OK ( 35.57 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349953 OK ( 46.64 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153636 OK ( 40.90 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mom-2 (53 of 265) done in 183.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-opt (71 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.45 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.41 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.63 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.78 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.78 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.65 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.69 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.75 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.24 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.46 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.46 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.22 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.33 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.18 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.22 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.23 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.68 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.60 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 3.00 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.64 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.86 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.88 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 4.17 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.54 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.61 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.62 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.56 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.60 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.71 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.85 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.94 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.75 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.94 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.88 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.91 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 5.85 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 5.89 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 6.32 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 6.10 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.61 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 10.86 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 4.35 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 4.49 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.68 sec) UO2-4x4x4-core-shell-debug.inp 0.0000024837 OK ( 2.14 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.67 sec) UO2-4x4x4-autofit.inp -948.240950199940926 OK ( 1.87 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.30 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.50 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.27 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.29 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.25 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.34 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-7-1 (52 of 265) done in 190.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hfx-block (72 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083589267 OK ( 11.85 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083460366 OK ( 36.61 sec) H2O-ADMMP-OPTX.inp -16.85527517093384 OK ( 3.78 sec) H2O-ADMMS.inp -16.85334183947313 OK ( 5.39 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905323 OK ( 37.07 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257310 OK ( 51.10 sec) O2-triplett-ADMMS.inp -31.21968910715366 OK ( 10.02 sec) H2O-ADMMS-OPTX.inp -16.85655784132828 OK ( 4.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-admm-qps (56 of 265) done in 170.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ls-rtp (73 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 95.95 sec) Ar_2.inp -1055.79170847234036 OK ( 7.72 sec) Ar_3.inp -1055.30526447111242 OK ( 7.78 sec) Al_1_4.inp -8.27931596226239 OK ( 43.01 sec) H_sym.inp - OK ( 3.69 sec) cc1.inp -45.64761389790357 OK ( 54.06 sec) cc2.inp -46.03625569798427 OK ( 56.90 sec) C_bs.inp -11.26359819446578 OK ( 7.53 sec) C_band1.inp -45.08915810850813 OK ( 17.43 sec) C_band2.inp -45.08915810850813 OK ( 16.59 sec) C_band3.inp -45.08903830921217 OK ( 22.82 sec) ccn1.inp 12.8455 OK ( 19.34 sec) ccn2.inp 12.8456 OK ( 24.71 sec) ccn3.inp 3.7586 OK ( 9.49 sec) ccn4.inp 3.7586 OK ( 13.40 sec) cc2_lri.inp -55.63725190069061 OK ( 41.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-kp-2 (36 of 265) done in 457.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/SE/regtest-force-mixing (74 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672730 OK ( 51.90 sec) H2plus2_implicit_md.inp -0.480570779548693 OK ( 36.67 sec) Hplus_dbl_cstr_md.inp -0.240556884153759 OK ( 20.74 sec) H2O_dbl_cstr_otcg.inp -17.21985837789023 OK ( 21.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ps-implicit-2-1 (68 of 265) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-xc (75 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-rel h2o-1.inp -75.93975427735188 OK ( 9.02 sec) h2o-2.inp -75.93978939364186 OK ( 9.31 sec) h2o-3.inp -75.94409355455541 OK ( 32.73 sec) h2o-4.inp -75.95928404004339 OK ( 34.15 sec) h2o-5.inp -75.51398967153798 OK ( 30.49 sec) Hg_rel.inp -19596.66535607703554 OK ( 114.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-rel (55 of 265) done in 237.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hfx-wfn-fitting (76 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418929 OK ( 18.01 sec) H2-block-02.inp -5.92585104418929 OK ( 18.48 sec) H2-block-03.inp -5.92585104418929 OK ( 17.77 sec) H2-block-04.inp -5.92585104418929 OK ( 17.70 sec) H2-block-05.inp -6.05772455352273 OK ( 4.19 sec) H2-block-06.inp -5.79943194410603 OK ( 37.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hfx-block (72 of 265) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-tddfpt (77 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395059 OK ( 1.09 sec) NO2_lsd.inp -41.80953286582694 OK ( 3.21 sec) Ar-2.inp -21.04944231395059 OK ( 1.17 sec) Ar-3.inp -21.04610871679241 OK ( 0.78 sec) H2O_tddfpt.inp - OK ( 6.94 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 14.36 sec) Ar-4.inp -21.02354170107188 OK ( 2.27 sec) Ar-5.inp -20.99356122928002 OK ( 1.02 sec) pyridine.inp -57.88808976772813 OK ( 2.38 sec) Ar-12.inp -20.98454527375587 OK ( 0.35 sec) Ar-6.inp -63.10192148105368 OK ( 0.73 sec) Ar-7.inp -63.10192148105187 OK ( 0.74 sec) Ar-8.inp -63.10192148105187 OK ( 0.71 sec) Ar-9.inp -63.29915444324211 OK ( 1.17 sec) Ar-10.inp -63.29916456439327 OK ( 0.99 sec) Ar-11.inp -63.29916456439327 OK ( 0.98 sec) Ar-13.inp -21.19887770475346 OK ( 2.43 sec) K2.inp -0.37652979317666 OK ( 1.91 sec) H2.inp -1.06345574964567 OK ( 0.47 sec) H2O-geoopt.inp -17.15265559026893 OK ( 2.61 sec) H2O-fixed.inp -17.15247383327702 OK ( 2.64 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.77 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.79 sec) H2-inpp.inp - OK ( 0.64 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.75 sec) core_pp_1.inp -17.06757316686475 OK ( 0.43 sec) core_pp_2.inp -16.52445511182577 OK ( 0.66 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.19 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.85 sec) Ar-fine-1.inp -21.10344502369167 OK ( 0.54 sec) H2O-none.inp -17.64549062000264 OK ( 0.47 sec) H2O-noheader.inp -17.64549062000264 OK ( 0.41 sec) h4.t1.inp -2.09271001057907 OK ( 0.62 sec) h4.t2.inp -1.16908577343929 OK ( 0.76 sec) h4.t3.inp -2.02728809228923 OK ( 0.82 sec) h4.t4.inp 2.20545334174386 OK ( 0.78 sec) h4.t5.inp -2.09271001057907 OK ( 0.64 sec) h2.t1.inp -1.13667556232085 OK ( 8.05 sec) h2.t2.inp -1.13667556232085 OK ( 7.69 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 31.30 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 1.18 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 1.10 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 1.20 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 1.26 sec) Ne_debug.inp -34.33457110264325 OK ( 4.75 sec) ghost_md.inp 0.00000000000000 OK ( 3.63 sec) hf.inp -19.51410572393320 OK ( 0.43 sec) He_PBE.inp -1.14398524502663 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-1 (67 of 265) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-tddfpt-stda (78 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543724 OK ( 0.71 sec) geo_opt_cg_2pnt.inp -35.282422123859661 OK ( 0.71 sec) geo_opt_cg_fit.inp -35.282422125840156 OK ( 1.41 sec) geo_opt_cg_gold.inp -35.282422125930701 OK ( 1.28 sec) geo_opt_lbfgs.inp -35.282422125160906 OK ( 0.42 sec) cell_opt_direct_bfgs.inp -35.644084205321619 OK ( 1.26 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340683 OK ( 1.38 sec) cell_opt_direct_cg_gold.inp -35.644084195146640 OK ( 3.65 sec) cell_opt_direct_lbfgs.inp -35.644084204264772 OK ( 0.65 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653564 OK ( 4.45 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151601717 OK ( 2.29 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939272 OK ( 5.14 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204606798 OK ( 4.56 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084196158886 OK ( 1.73 sec) cs_geo_opt_bfgs.inp -34.165775691654943 OK ( 1.10 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241922 OK ( 0.75 sec) cs_geo_opt_cg_fit.inp -34.165775838192239 OK ( 1.94 sec) cs_geo_opt_cg_gold.inp -34.165775835825713 OK ( 1.74 sec) cs_geo_opt_lbfgs.inp -34.165775670048276 OK ( 0.37 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233505 OK ( 1.74 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049041 OK ( 1.11 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578641 OK ( 3.26 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212178 OK ( 0.55 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 3.05 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395400491972 OK ( 1.37 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859426083 OK ( 2.64 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395862493197 OK ( 2.01 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395778916525 OK ( 1.37 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867265730 OK ( 0.71 sec) cell_sym_cubic.inp -129.122479135876119 OK ( 2.65 sec) cell_sym_hexagonal.inp -129.052065335514726 OK ( 3.12 sec) cell_sym_monoclinic.inp -129.286370223810621 OK ( 3.03 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702924791 OK ( 2.94 sec) cell_sym_none.inp -129.286370226367836 OK ( 2.95 sec) cell_sym_orthorhombic.inp -129.286369453595199 OK ( 2.68 sec) cell_sym_rhombohedral.inp -129.034371050829463 OK ( 2.16 sec) cell_sym_tetragonal_ab.inp -129.236924333138518 OK ( 2.50 sec) cell_sym_tetragonal_ac.inp -129.221950279054965 OK ( 2.34 sec) cell_sym_tetragonal_bc.inp -129.123186086817554 OK ( 2.33 sec) cell_sym_tetragonal.inp -129.236924333138518 OK ( 2.59 sec) cell_sym_triclinic.inp -129.286370226367836 OK ( 3.04 sec) cell_opt_constraint_none.inp -1210.562919202088324 OK ( 2.22 sec) cell_opt_constraint_xy.inp -1210.460826328313715 OK ( 2.38 sec) cell_opt_constraint_z.inp -1210.524637046745966 OK ( 2.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-opt (71 of 265) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-libxc (79 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903233 OK ( 8.86 sec) argon06.inp -85.18920856558509 OK ( 4.46 sec) argon07.inp -85.02497817793960 OK ( 13.57 sec) argon08.inp -85.02306261372587 OK ( 12.94 sec) argon09.inp -85.02787775598858 OK ( 6.92 sec) argon10.inp -85.02786470427050 OK ( 6.90 sec) argon11.inp -84.67837136855245 OK ( 12.70 sec) argon12.inp -84.67843111945309 OK ( 16.76 sec) argon13.inp -84.81673425599568 OK ( 7.38 sec) argon14.inp -84.69943317947222 OK ( 3.83 sec) argon-beef.inp -42.46387625350556 OK ( 18.09 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.60 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 3.06 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 9.49 sec) dftd3bj_t4.inp -84.2983390350 OK ( 6.51 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dft-vdw-corr-3 (70 of 265) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ps-implicit-2-2 (80 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-3 H+.inp 0.01842623370785 OK ( 0.89 sec) H+.TI.inp 0.01842623370778 OK ( 0.89 sec) He2H-.inp -0.64219584186801 OK ( 0.78 sec) H+-bloechl.inp 0.01842328533406 OK ( 0.63 sec) He2H-bloechl-md.inp -0.53855807719401 OK ( 1.42 sec) He2H-bloechl.inp -0.33998448719838 OK ( 0.62 sec) H2O-bloechl.inp -17.15579833528902 OK ( 4.33 sec) H2O-bloechl-Spl.inp -17.15578542650915 OK ( 4.49 sec) H2O-bloechl-restraint.inp -17.14839328265629 OK ( 5.33 sec) CN.inp 0.751382 OK ( 0.82 sec) rsgrid-dist-1.inp -1.71460241037700 OK ( 3.77 sec) 2H2O_bsse.inp -0.000221 OK ( 2.21 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.42 sec) 3H2O_bsse.inp -1.271011 OK ( 4.02 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 4.07 sec) OH-H2O-bsse.inp -0.112213 OK ( 10.20 sec) H2O-langevin-1.inp -17.14549194468292 OK ( 1.77 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 1.24 sec) H2O-ref-1.inp -17.14023455320297 OK ( 2.43 sec) H2O-ref-2.inp -17.14023455845740 OK ( 1.32 sec) H2O-ata.inp -17.14619630189613 OK ( 1.63 sec) CN-lowdin.inp 1.000000 OK ( 0.82 sec) H-ROKS.inp -0.47437344093798 OK ( 1.16 sec) N-ROKS.inp -9.72861898224371 OK ( 1.28 sec) O2-ROKS.inp -31.86289250218325 OK ( 4.65 sec) H+solv1.inp -0.10460403923655 OK ( 3.37 sec) H2O-solv.inp -14.76967241543435 OK ( 3.48 sec) H2O-solv2.inp -14.76967241543435 OK ( 3.42 sec) H2O-xc_none.inp -13.34544293762804 OK ( 2.86 sec) dynamics.inp -15.53408184282209 OK ( 0.74 sec) CH3OH.inp - OK ( 0.81 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 3.58 sec) rsgrid-dist-3.inp -16.47649111001150 OK ( 4.48 sec) dynamics-2.inp -17.19699427513621 OK ( 3.48 sec) ghost_overlap.inp -17.10554013359491 OK ( 2.43 sec) ghost_overlap_vdw.inp -17.10561530430221 OK ( 2.38 sec) NO2-mulliken.inp 1.000000 OK ( 3.82 sec) NO2-lowdin.inp 1.000000 OK ( 3.86 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053506 OK ( 1.22 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242800 OK ( 8.21 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577859 OK ( 31.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-3 (65 of 265) done in 180.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-1 (81 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.69 sec) ch2o-2.inp -5.75087368892707 OK ( 0.24 sec) ch2o-3.inp -5.75463060809440 OK ( 0.86 sec) H+.inp 0.23499952945092 OK ( 0.94 sec) ch2o-4.inp -5.75087369849488 OK ( 0.73 sec) ch2o-5.inp -5.75463063389099 OK ( 2.45 sec) ch2o.inp -5.75087391751537 OK ( 0.19 sec) ch2o-r.inp -5.75087391754637 OK ( 0.15 sec) ch2o-p.inp -5.75087391754637 OK ( 0.25 sec) co.inp -5.04980895105760 OK ( 0.17 sec) h2o-1.inp -130.55701160134808 OK ( 3.96 sec) h2o-2.inp -130.54671457543006 OK ( 2.97 sec) h2o-3.inp -130.53135445145836 OK ( 3.30 sec) h2o-4.inp -130.55701202522698 OK ( 4.01 sec) h2o.inp -130.41378131485655 OK ( 1.68 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 3.85 sec) ch2o-ot1.inp -5.75817760657270 OK ( 0.41 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.36 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.45 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.37 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.32 sec) h2o-5.inp -130.55701160134808 OK ( 4.50 sec) test-lsd.inp -5.75878702495209 OK ( 1.66 sec) fa_atprop.inp -5.75463073188988 OK ( 0.66 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.19 sec) h2o_atprop.inp -130.55609411129308 OK ( 11.79 sec) h2o_md.inp -130.43511524968508 OK ( 7.07 sec) h2o_emd.inp -4.06522754234819 OK ( 5.17 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.99 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 6.96 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 3.54 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 3.58 sec) h2o_disp1.inp -130.41378131485655 OK ( 2.12 sec) h2o_disp2.inp -130.75835613183929 OK ( 1.93 sec) h2o_disp3.inp -130.76542984866680 OK ( 8.55 sec) h2o-6.inp -131.25337252595827 OK ( 7.88 sec) h2o-7.inp -131.26536755467680 OK ( 11.92 sec) h2o-atprop1.inp -130.77763634728416 OK ( 11.57 sec) h2o-atprop2.inp -131.68099550861834 OK ( 12.11 sec) h2o-atprop3.inp -131.33465894123026 OK ( 8.09 sec) c_kp1.inp -13.76936383448731 OK ( 17.75 sec) c_kp2.inp -13.76786043591555 OK ( 12.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/DFTB/regtest-scc (62 of 265) done in 208.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-6-2 (82 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718459 OK ( 8.79 sec) wfn_mix_1.inp -16.04727679179257 OK ( 3.90 sec) wfn_mix_2.inp -17.19408422718460 OK ( 16.02 sec) wfn_mix_loc-0.inp -17.18852591875705 OK ( 12.47 sec) wfn_mix_loc-1.inp -16.86459883778820 OK ( 5.36 sec) wfn_mix_loc_mark-0.inp -17.18852591875705 OK ( 13.52 sec) wfn_mix_loc_mark-1.inp -16.75084004876545 OK ( 3.64 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 11.41 sec) H2O-delta-01.inp -16.81088193411485 OK ( 24.27 sec) H2O-delta-02.inp -17.17819891050900 OK ( 11.84 sec) H2O-delta-03.inp -16.81088185881686 OK ( 23.64 sec) H2O-delta-04.inp -17.17819854564586 OK ( 11.76 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 11.40 sec) H2O_added_mos_emd.inp -17.16616425765392 OK ( 6.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-rtp-3 (69 of 265) done in 179.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-12 (83 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.71 sec) C2H4.inp -13.40449179131762 OK ( 3.58 sec) He2_ddapc_constraint.inp -5.12409717641080 OK ( 4.76 sec) He2_ddapc_constraint-2.inp -45.93921121966017 OK ( 4.89 sec) He2_ddapc_constraint-3.inp -6.83736408113951 OK ( 5.87 sec) He2_none.inp -5.14307655580281 OK ( 2.38 sec) He2_none_full_all.inp -5.14633419449058 OK ( 5.70 sec) He2_none_full_single.inp -5.14635296460561 OK ( 4.75 sec) He2_none_full_inverse.inp -5.14635321506102 OK ( 4.73 sec) He2_lumos.inp - OK ( 14.52 sec) H2O-geo-ot-evals.inp -16.79779859561375 OK ( 1.98 sec) H2O-geo-ot-mols.inp -33.56384349082652 OK ( 3.55 sec) H2O-geo-ot-pdos.inp -17.11010057083331 OK ( 6.56 sec) H2O-geo-pdos.inp -17.11090886162133 OK ( 5.81 sec) H2O-geo-pdos_comp.inp -17.11090886166297 OK ( 9.43 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083335 OK ( 11.21 sec) H2O-geo-pdos_comp_list.inp -17.11090886166297 OK ( 9.51 sec) H2O-geo-ot-lumo-all.inp -17.08951226957502 OK ( 6.40 sec) sic_ddapc_rt.inp -13.49756236388696 OK ( 2.30 sec) He2_ddapc_constraint-4.inp -5.11306984458309 OK ( 4.42 sec) H2-BECKE-MD.inp -1.22343353229862 OK ( 20.96 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 12.43 sec) sic_energy.inp -16.68885651353235 OK ( 1.01 sec) C2H4-elf.inp -13.40989428421623 OK ( 2.29 sec) He_a_xyz.inp -2.79892971636457 OK ( 0.42 sec) He_a_xz.inp -2.79892418663775 OK ( 0.41 sec) He_a_yz.inp -2.79892418663775 OK ( 0.41 sec) He_a_xy.inp -2.79892418663775 OK ( 0.43 sec) He_a_x.inp -2.79892988624896 OK ( 0.45 sec) He_a_y.inp -2.79892988624896 OK ( 0.46 sec) He_a_z.inp -2.79892988624896 OK ( 0.44 sec) H2O-geo-dos-1.inp -17.11090886164503 OK ( 5.68 sec) H2O-geo-dos-2.inp -17.11090886164503 OK ( 5.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ot (66 of 265) done in 196.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-lvlshift (84 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 1.69 sec) base2.inp -4.08611630192435 OK ( 13.82 sec) base3.inp -4.08519715577319 OK ( 25.86 sec) str1.inp -4.08612900850098 OK ( 12.20 sec) str2.inp -32.67544573650540 OK ( 71.68 sec) str3.inp -4.08521550626912 OK ( 75.64 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/DFTB/regtest-scc-2 (63 of 265) done in 207.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-plus_u (85 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 45.75 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 45.83 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 46.12 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 47.91 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 43.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-slab (60 of 265) done in 235.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ps-implicit-1-3 (86 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227502 OK ( 26.46 sec) C-HF-q4-semi.inp 7.4532330444 OK ( 12.68 sec) C-rsPBE-q4-semi.inp 7.3738759139 OK ( 14.23 sec) C-rsPBE-q4-num.inp 7.3738759904 OK ( 9.10 sec) C-rsPBE-q4-num-herm.inp 7.3738759238 OK ( 5.62 sec) H-B3LYP-q1.inp 2.5428629564 OK ( 21.10 sec) O-B97-q6.inp 30.4819187893 OK ( 19.71 sec) O-PBE0-q6.inp 2055.4451963789 OK ( 49.65 sec) O_KG.inp 0.9385716533E-01 OK ( 0.11 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.12 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.46 sec) C_nlcc_3.inp 21.5251200397 OK ( 9.01 sec) C_nlcc_4.inp 1463.9165946672 OK ( 50.24 sec) upf1.inp -5.352864657647 OK ( 0.78 sec) upf2.inp -5.363886120382 OK ( 0.56 sec) ecp1.inp -5.362932801635 OK ( 0.11 sec) ecp2.inp -5.362932801635 OK ( 0.12 sec) ecp3.inp -14.882766372377 OK ( 0.14 sec) C_basis1.inp -37.747721651890 OK ( 0.61 sec) C_basis2.inp -37.728835366125 OK ( 0.10 sec) C_basis3.inp -13.923782735900 OK ( 0.61 sec) C_grb.inp -5.360945665362 OK ( 0.79 sec) Li_NLCC.inp 0.5527955347 OK ( 2.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/ATOM/regtest-pseudo (61 of 265) done in 246.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-admm-4 (87 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.92 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 1.70 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 8.99 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 8.94 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.96 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 2.18 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 9.18 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.95 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 2.21 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 5.55 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 9.04 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 4.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-tddfpt (77 of 265) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/ATOM/regtest-1 (88 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-kp-1 c_1.inp -45.10384660417729 OK ( 16.02 sec) c_2.inp -45.68042106170541 OK ( 28.84 sec) c_3.inp -45.66762356227684 OK ( 18.96 sec) c_4.inp -45.66762356227684 OK ( 18.54 sec) c_5.inp -46.02680478900011 OK ( 11.06 sec) c_6.inp -45.65758013574271 OK ( 11.20 sec) c_gapw.inp -302.06260708586109 OK ( 29.09 sec) c_gapwxc.inp -45.66746891467081 OK ( 24.57 sec) cn_1.inp -49.27303752713593 OK ( 26.05 sec) c_dos.inp -45.65699752126637 OK ( 78.38 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-kp-1 (58 of 265) done in 273.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gw-ic-model (89 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055959 OK ( 7.30 sec) H2O-ls-emd-ewindow.inp 0.05293807927567 OK ( 4.93 sec) H2O-ls-emd-ngs.inp -17.02550719537816 OK ( 2.62 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 2.74 sec) H2O-ls-rtp.inp -17.08907732641315 OK ( 4.98 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641315 OK ( 1.27 sec) H2O-ls-emd-scf-restart.inp -17.08906866055959 OK ( 1.80 sec) H2O-ls-emd-mcweeny.inp -17.08906866055959 OK ( 6.36 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336592 OK ( 2.15 sec) emd-KG.inp -18.11820168769539 OK ( 3.93 sec) H2plus-ls-rtp.inp -0.52809706445738 OK ( 3.45 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 3.18 sec) H2O-ls-emd-mixing.inp -17.08894042536568 OK ( 11.85 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816929 OK ( 83.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ls-rtp (73 of 265) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-almo-md (90 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 124.89 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 26.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/SE/regtest-force-mixing (74 of 265) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-pao-1 (91 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 28.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gw-ic-model (89 of 265) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ri-mp2 (92 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.05 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.06 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.03 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.05 sec) 3He_PBE.inp -1.898978064584 OK ( 0.05 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.04 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.04 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.06 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.04 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.05 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.05 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.07 sec) 1H2_PBE.inp -1.15888443195058 OK ( 19.79 sec) 3H2_PBE.inp -0.79527067237622 OK ( 33.66 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 20.16 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 34.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-xc (75 of 265) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-almo-2 (93 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 8.48 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 21.94 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 5.33 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.40 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.46 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 4.26 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 9.43 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 4.19 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 5.34 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 5.23 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 1.46 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 6.15 sec) water_xTB.inp 0.185374E+00 OK ( 14.47 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 15.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-tddfpt-stda (78 of 265) done in 116.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071323 OK ( 16.11 sec) CH3-PBE0.inp -7.36936246287972 OK ( 12.10 sec) CH3-PBE0_TC.inp -7.35880126707147 OK ( 26.38 sec) CH4-HSE06.inp -8.07752172778783 OK ( 10.10 sec) CH4-HSE06_2.inp -8.07752172778783 OK ( 10.20 sec) CH4-HSE06_TC_2.inp -8.07752172778783 OK ( 15.90 sec) CH4-rsLDA.inp -8.07876568953576 OK ( 11.66 sec) CH4-PBE0.inp -8.07859057522752 OK ( 8.08 sec) CH4-PBE0_TC.inp -8.06493647354301 OK ( 15.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hfx-wfn-fitting (76 of 265) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nonortho (94 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gapw-4 (95 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886991 OK ( 42.48 sec) H2O_mixed_periodic_planar.inp -17.23057683721645 OK ( 46.78 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192259 OK ( 25.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ps-implicit-2-2 (80 of 265) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/SE/regtest (96 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223791 OK ( 12.90 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 13.18 sec) c2h2-gpw-off.inp -12.47387109223790 OK ( 13.14 sec) c2h2-gpw-off.inp 0.261219 OK ( 12.51 sec) c2h2-gpw-reduce.inp -12.47387109223790 OK ( 12.82 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 12.72 sec) c2h2-gpw-restore.inp -12.47387109223791 OK ( 12.68 sec) c2h2-gpw-restore.inp 0.261219 OK ( 12.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-lvlshift (84 of 265) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-7-2 (97 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525975 OK ( 7.21 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825752 OK ( 5.62 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541994 OK ( 5.64 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825752 OK ( 5.46 sec) MD-1.inp -8.09070010111086 OK ( 21.70 sec) MD-2_OT.inp -8.08815690678401 OK ( 21.05 sec) MD-2_no_OT.inp -8.08817594713595 OK ( 21.62 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-admm-4 (87 of 265) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nmr-uks-1 (98 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012366 OK ( 25.16 sec) Ar_mixed_planar.inp -21.07446762463940 OK ( 20.97 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739741 OK ( 3.62 sec) Ar_spatial_dep_dielec.inp -33.08869360711060 OK ( 16.60 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132521 OK ( 46.66 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ps-implicit-1-3 (86 of 265) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hfx-periodic (99 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205328859 OK ( 0.67 sec) H2O-qmmm-gauss-1.inp -16.70851092184205 OK ( 9.89 sec) H2O-qmmm-gauss-2.inp -16.86188849952047 OK ( 1.54 sec) H2O-qmmm-gauss-3.inp -16.83342020737293 OK ( 1.82 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 3.13 sec) H2O-qmmm-gauss-5.inp -16.86188849952047 OK ( 1.53 sec) H2O-qmmm-gauss-6.inp -16.78375982393495 OK ( 1.43 sec) H2O-qmmm-gauss-7.inp -16.89896479548571 OK ( 1.43 sec) H2O-qmmm-gauss-8.inp -16.87501328403223 OK ( 1.43 sec) H2O-qmmm-gauss-9.inp -16.69361998788366 OK ( 1.23 sec) H2O-qmmm-gauss-10.inp -16.76034008277604 OK ( 1.05 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.78 sec) H2O-qmmm-gauss-12.inp -16.85836829399373 OK ( 1.52 sec) H2O-qmmm-gauss-13.inp -16.67363982385618 OK ( 3.12 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 2.14 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 6.50 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 1.63 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 2.88 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 2.84 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 4.76 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 4.69 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136609 OK ( 26.88 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620358950 OK ( 38.25 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-1 (81 of 265) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hybrid-4 (100 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142588 OK ( 3.36 sec) H2O-rks-otcg.inp 0.00810424620532 OK ( 4.53 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 3.76 sec) H2O-uks-otcg.inp 0.00708256745168 OK ( 6.74 sec) H2O-rks-diag-mulliken.inp 0.04016461164778 OK ( 3.59 sec) H2O-rks-otcg-mulliken.inp 0.04016161483977 OK ( 5.24 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 3.96 sec) H2O-uks-otcg-mulliken.inp 0.04340807277386 OK ( 5.74 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 1.63 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.56 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 2.35 sec) H2O-uks-otcg-lowdin.inp 0.03279099851070 OK ( 2.76 sec) H2O-rks-u_ramping.inp 0.04016157907234 OK ( 10.79 sec) H2O-uks-u_ramping.inp 0.04016672562851 OK ( 18.19 sec) H2O-rks-u_ramping_reset.inp 0.04016030371128 OK ( 14.17 sec) H2O-uks-u_ramping_reset.inp 0.04016518519105 OK ( 23.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-plus_u (85 of 265) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gapw (101 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.45 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.45 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.27 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.24 sec) water_massive.inp -0.643671130135E+01 OK ( 1.07 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.52 sec) acn-3.inp - OK ( 1.17 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.34 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.30 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.30 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.29 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.30 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.61 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.92 sec) test_pair.inp -0.138093943980071 OK ( 0.12 sec) test_ub1.inp 3.217393655177664 OK ( 0.05 sec) test_ub2.inp 2.580760859555949 OK ( 0.06 sec) mfi.inp 0.433855168086E+00 OK ( 1.99 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.48 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.40 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.60 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.28 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.30 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.55 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.59 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.43 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.46 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.24 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.25 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.23 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.20 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.25 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 1.33 sec) interface.inp -0.582242994901E+00 OK ( 0.20 sec) interface-2.inp - OK ( 0.19 sec) mfi_geo.inp 0.1229559807 OK ( 1.28 sec) mfi_geo2.inp 0.0119785072 OK ( 2.13 sec) mfi_geo3.inp 0.0000039863 OK ( 2.62 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.08 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.05 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.12 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.10 sec) argon_opt_cell.inp -0.1961398027 OK ( 30.66 sec) argon_opt_cell_ks.inp -0.1951724746 OK ( 24.86 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.86 sec) Si_tersoff.inp -4.9278652447 OK ( 3.52 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 0.80 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 0.78 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.37 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.33 sec) ch4legendre.inp 0.000337730329915 OK ( 0.04 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-12 (83 of 265) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nmr-6 (102 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249670 OK ( 31.02 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 31.48 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272434 OK ( 31.12 sec) si8_noort_broy_wc_direct_ene.inp 555.1771780031 OK ( 32.71 sec) si8_lsd_broy_stm.inp -30.92831595126385 OK ( 9.90 sec) si8_lsd_broy_wc_ene.inp 1440.4655686759 OK ( 8.26 sec) si8_lsd_broy_wc.inp 2032.3788478298 OK ( 8.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-6-2 (82 of 265) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ot-1 (103 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/ATOM/regtest-1 Ac.inp -24338.791030113960 OK ( 0.13 sec) Ag.inp -5315.691187428911 OK ( 0.59 sec) Al.inp -242.815232497788 OK ( 0.36 sec) Am.inp -30427.792798441951 OK ( 0.73 sec) Ar.inp -526.694446799818 OK ( 0.33 sec) As.inp -2260.822276847688 OK ( 0.52 sec) At.inp -21838.167125322681 OK ( 0.11 sec) Au.inp -19017.203789898009 OK ( 0.23 sec) Ba.inp -8135.267022793061 OK ( 0.20 sec) Be.inp -12.028666750855 OK ( 0.09 sec) Bi.inp -21538.492056252599 OK ( 0.81 sec) B.inp -24.642996122822 OK ( 0.38 sec) Bk.inp -29092.102935137067 OK ( 0.36 sec) Br.inp -2573.230344502083 OK ( 0.10 sec) Ca.inp -36.624348718726 OK ( 0.12 sec) Cd.inp -4755.162250522528 OK ( 0.07 sec) Ce.inp -7580.953295739564 OK ( 0.33 sec) Cf.inp -32945.088998310450 OK ( 0.18 sec) C.inp -37.800453482379 OK ( 0.34 sec) Cl.inp -12.014421996940 OK ( 0.14 sec) Cm.inp -32145.587504855070 OK ( 0.18 sec) Co.inp -1380.064008932947 OK ( 0.31 sec) Cr.inp -1048.280115347612 OK ( 0.34 sec) Cs.inp -7783.852858866982 OK ( 0.49 sec) Cu.inp -1660.947580362264 OK ( 0.57 sec) Dy.inp -12424.359254432246 OK ( 0.46 sec) Er.inp -13365.376348109572 OK ( 0.39 sec) Es.inp -28975.418149043006 OK ( 0.07 sec) Eu.inp -11038.900942216102 OK ( 0.44 sec) Fe.inp -1269.185907354048 OK ( 0.07 sec) F.inp -24.155930244393 OK ( 0.10 sec) Fm.inp -31274.345815344670 OK ( 0.38 sec) Fr.inp -24256.533496930373 OK ( 0.41 sec) Ga.inp -141.305136524845 OK ( 0.15 sec) Gd.inp -10382.687670791549 OK ( 0.34 sec) Ge.inp -2076.605271023541 OK ( 0.72 sec) He.inp -2.855160426154 OK ( 0.05 sec) Hf.inp -14315.157855084746 OK ( 0.22 sec) Hg.inp -18489.969415112224 OK ( 0.79 sec) H.inp -0.457648648451 OK ( 0.07 sec) Ho.inp -12061.463640656366 OK ( 0.43 sec) I.inp -6277.337937891361 OK ( 0.06 sec) In.inp -5742.002592064514 OK ( 0.47 sec) Ir.inp -16809.392853649275 OK ( 0.56 sec) K.inp -599.894767798057 OK ( 0.07 sec) Kr.inp -1202.238539503367 OK ( 0.15 sec) La.inp -8907.178393447972 OK ( 0.14 sec) Li.inp -7.448964316275 OK ( 0.05 sec) Lr.inp -33560.761446558667 OK ( 0.25 sec) Lu.inp -13847.754838319990 OK ( 0.15 sec) Md.inp -32034.920390459065 OK ( 0.23 sec) Mg.inp -199.838235999810 OK ( 0.06 sec) Mn.inp -1148.426745992359 OK ( 0.26 sec) Mo.inp -7.280764062212 OK ( 0.12 sec) Na.inp -162.164361900050 OK ( 0.78 sec) Nb.inp -3788.706944734592 OK ( 0.27 sec) Nd.inp -9285.360557295473 OK ( 0.81 sec) Ne.inp -128.741292431383 OK ( 0.60 sec) Ni.inp -1507.584369129007 OK ( 0.65 sec) N.inp -54.324392743876 OK ( 0.15 sec) No.inp -32781.062987846919 OK ( 0.17 sec) Np.inp -26324.227023421783 OK ( 0.16 sec) O.inp -74.916452218172 OK ( 0.13 sec) Os.inp -16293.593739778873 OK ( 0.30 sec) Pa.inp -25009.637645804218 OK ( 0.32 sec) Pb.inp -19523.620036653592 OK ( 0.56 sec) Pd.inp -4937.941493761919 OK ( 0.61 sec) P.inp -341.025422074612 OK ( 0.95 sec) Pm.inp -9651.249736044898 OK ( 0.40 sec) Po.inp -20670.502303047499 OK ( 0.33 sec) Pr.inp -8895.969300207915 OK ( 0.23 sec) Pt.inp -16995.855824396443 OK ( 0.21 sec) Pu.inp -27028.459891878887 OK ( 0.68 sec) Ra.inp -14723.104398983745 OK ( 0.13 sec) Rb.inp -2936.319637163682 OK ( 0.49 sec) Re.inp -15779.783125021531 OK ( 0.18 sec) Rh.inp -4682.991529519679 OK ( 0.11 sec) Rn.inp -21819.776384259407 OK ( 0.83 sec) Ru.inp -4438.882360361498 OK ( 0.34 sec) Sb.inp -6310.230407621431 OK ( 0.28 sec) Sc.inp -758.665287388327 OK ( 0.26 sec) Se.inp -2401.120959563858 OK ( 0.44 sec) Si.inp -289.360567005379 OK ( 0.33 sec) S.inp -398.093297681922 OK ( 0.32 sec) Sm.inp -10038.122558654821 OK ( 0.62 sec) Sn.inp -6019.814831869664 OK ( 0.34 sec) Sr.inp -3129.388218546491 OK ( 0.27 sec) Ta.inp -14795.474901677377 OK ( 0.40 sec) Tb.inp -11229.649115708398 OK ( 0.23 sec) Tc.inp -4206.714144398897 OK ( 0.18 sec) Te.inp -6614.277191170415 OK ( 0.48 sec) Th.inp -24362.665311389988 OK ( 0.60 sec) Ti.inp -849.069869775764 OK ( 0.43 sec) Tl.inp -18964.980392422698 OK ( 0.18 sec) Tm.inp -12943.673231341234 OK ( 0.60 sec) U.inp -25598.130377186135 OK ( 1.09 sec) V.inp -941.660675122607 OK ( 0.12 sec) W.inp -15283.018032218457 OK ( 0.38 sec) Xe.inp -5307.534782330827 OK ( 0.31 sec) Yb.inp -13395.794054369169 OK ( 0.23 sec) Y.inp -3333.557345854183 OK ( 0.17 sec) Zn.inp -1699.535304184785 OK ( 0.13 sec) Zr.inp -3536.662607697583 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/ATOM/regtest-1 (88 of 265) done in 124.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557671324510 OK ( 14.81 sec) RI_MP2_H2O_MME.inp -17.054236987682280 OK ( 3.33 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399838774 OK ( 11.25 sec) RI_MP2_CH3.inp -7.284101370683603 OK ( 6.73 sec) opt_basis_O_ext_init.inp -0.09704622655486 OK ( 11.69 sec) opt_basis_O_auto_gen.inp -0.09700205009178 OK ( 12.88 sec) opt_basis_O_num_func.inp -0.09706589843885 OK ( 11.46 sec) RI_MP2_CH3_auto.inp -7.283986189880866 OK ( 6.98 sec) RI_MP2_H2O_svd.inp -17.049450983956834 OK ( 5.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ri-mp2 (92 of 265) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-cdft (104 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest-2-2 (105 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359573 OK ( 21.90 sec) almo-md-full-x-then-scf.inp -136.986095054993257 OK ( 33.17 sec) almo-md-no-aspc.inp -136.473484272131145 OK ( 11.65 sec) xalmo-scf-md.inp -136.705599283542085 OK ( 22.02 sec) almo-md.inp -136.622582484215002 OK ( 12.76 sec) almo-md-wannier.inp -136.473478973448891 OK ( 9.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-almo-md (90 of 265) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gapw-1 (106 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581170 OK ( 5.72 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470402 OK ( 7.37 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455455 OK ( 6.84 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474713 OK ( 15.15 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581170 OK ( 4.27 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997514 OK ( 4.68 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455845 OK ( 13.69 sec) H2O-tpssx_libxc.inp -33.88300963208539 OK ( 3.92 sec) diamond_br89_libxc_uks.inp -11.06581614908335 OK ( 89.89 sec) diamond_br89_libxc.inp -11.06581614908335 OK ( 45.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-libxc (79 of 265) done in 206.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ps-implicit-1-1 (107 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916424 OK ( 1.62 sec) H2_pao_exp.inp -1.160920889695198 OK ( 23.48 sec) H2_pao_fock.inp -1.160920879048493 OK ( 21.20 sec) H2_pao_rotinv.inp -1.160920882475962 OK ( 6.28 sec) H2_pao_gth.inp -1.160920853943427 OK ( 13.06 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 8.86 sec) H2_pao_exp_checkgrad.inp - OK ( 3.44 sec) H2_pao_fock_checkgrad.inp - OK ( 5.98 sec) H2_pao_rotinv_checkgrad.inp - OK ( 3.91 sec) H2_pao_gth_checkgrad.inp - OK ( 12.40 sec) H2_pao_fock_checkforces.inp - OK ( 5.85 sec) H2_pao_rotinv_checkforces.inp - OK ( 5.70 sec) H2O_hybrid_ML.inp -17.187378917526949 OK ( 2.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-pao-1 (91 of 265) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-pao-4 (108 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.69 sec) CH4-PBE0_TC.inp -7.94392207394993 OK ( 6.85 sec) CH3-PBE0_TC.inp -7.34351803811806 OK ( 8.55 sec) CH3-PBE0_TC_LRC.inp -7.35848767039027 OK ( 12.78 sec) CH4-PBE0_TC_LRC.inp -7.96099821193443 OK ( 9.07 sec) farming-1.inp - OK ( 14.28 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853807 OK ( 1.83 sec) Ne-periodic-shortrange.inp -772.98184640121008 OK ( 13.35 sec) wB97X-V.inp -1.11098988553847 OK ( 4.57 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hybrid-4 (100 of 265) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-kind (109 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nonortho graphite.inp -0.195249325152E+02 OK ( 2.35 sec) graphite2.inp -0.197272966931E+02 OK ( 2.50 sec) graphite3.inp -0.195249325152E+02 OK ( 2.26 sec) graphite-stm.inp - OK ( 21.99 sec) graphite-lumo.inp -15.517030 OK ( 5.75 sec) graph_b111.inp 2.15956188E+01 OK ( 30.28 sec) graph_b111_gapw.inp 1.70660770E+01 OK ( 53.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nonortho (94 of 265) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-polar (110 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 1.15 sec) mol.inp -0.713831957463E+02 OK ( 25.82 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.48 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.47 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.10 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.11 sec) water_3_fdbg.inp -348.94150458005106 OK ( 2.84 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 3.38 sec) water_3_full.inp -12.8190719912 OK ( 1.89 sec) water_3_full_num.inp -12.8190719693 OK ( 1.87 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 8.53 sec) water_3_walls.inp -0.127764135533E+02 OK ( 8.21 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 8.44 sec) zwitt.inp -0.336338875788E+02 OK ( 6.85 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 8.79 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 9.11 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 8.94 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 10.93 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/SE/regtest (96 of 265) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-5 (111 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.33 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482423017 OK ( 0.27 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.54 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.59 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.58 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.62 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333299 OK ( 0.65 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 0.65 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699706 OK ( 0.76 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 0.78 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.53 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.47 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.60 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735594 OK ( 0.72 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 0.78 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.75 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.75 sec) UO2-switch2binary_restart-2.inp -77.379440574247951 OK ( 0.77 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.70 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358807 OK ( 0.82 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788053 OK ( 0.69 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 1.25 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 1.36 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 2.10 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 0.89 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232780 OK ( 0.52 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 0.91 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722188 OK ( 0.67 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950220080 OK ( 1.22 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.47 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101262 OK ( 0.89 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618482 OK ( 0.65 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 1.26 sec) UO2-2x2x2-cascade-1.inp -77.223324647984811 OK ( 2.91 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.49 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114723 OK ( 0.67 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089653 OK ( 0.57 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.50 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266279 OK ( 0.68 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972923 OK ( 0.55 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232780 OK ( 0.55 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.59 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.58 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.54 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.65 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.54 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070552 OK ( 1.08 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068065 OK ( 0.34 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070651 OK ( 0.37 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853711 OK ( 5.23 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827850187 OK ( 0.31 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854734 OK ( 0.41 sec) UO2-4x4x4-fixd.inp -619.588154772235043 OK ( 1.04 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.54 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.78 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 2.16 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-7-2 (97 of 265) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nmr-1 (112 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501110 OK ( 3.49 sec) H2O-trunc-auto.inp -75.99943504501110 OK ( 3.59 sec) H2O-coul-0.inp -76.02314790926957 OK ( 2.59 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 5.57 sec) CH3-trunc-auto.inp -39.13005530524273 OK ( 5.28 sec) CH3-trunc-1.inp -39.36116309744165 OK ( 6.67 sec) CH3-trunc-auto-md.inp -0.387264301930E+02 OK ( 11.91 sec) CH3-coul-0.inp -39.39910229689069 OK ( 6.23 sec) h2o-respa.inp -76.02310918725250 OK ( 30.69 sec) h2o-respa_restart.inp -76.02267217093622 OK ( 20.37 sec) H2O-id-auto.inp -88.00800458675086 OK ( 2.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hfx-periodic (99 of 265) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ot-2 (113 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gapw-4 CO.inp -111.98853660284692 OK ( 1.90 sec) CO_xastpxfh.inp -92.34078808086227 OK ( 5.28 sec) CO_xastpxfh_locall.inp -92.76703520816118 OK ( 6.67 sec) CO_xastpxfh_150Ry.inp -92.84739365620385 OK ( 7.64 sec) CO_xastpxfh_pdos.inp -92.34078808086227 OK ( 7.01 sec) H2O_gpw.inp -17.10774257570847 OK ( 5.85 sec) Ne-BP.inp -128.04346037104037 OK ( 8.20 sec) H2O_gpw_full_gapw.inp -17.10774257570847 OK ( 6.17 sec) H2O_Onopaw.inp -17.10774257570847 OK ( 5.98 sec) H2O_allnopaw.inp -16.14000416637819 OK ( 41.92 sec) H2O_Hnopaw_pp.inp -14.67461500144417 OK ( 1.27 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.83 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.94 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.94 sec) H2O_Onopaw_gop.inp -17.10699808931149 OK ( 5.35 sec) Fe.inp -1169.32261586006098 OK ( 1.51 sec) H2O_constant_extpot_GAPW.inp -17.15693243216048 OK ( 6.70 sec) H2O_uniform_efield_GAPW.inp -17.15696477358606 OK ( 8.51 sec) O2_xas_beta_spin.inp -20.79715367779685 OK ( 13.97 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gapw-4 (95 of 265) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-almo-1 (114 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681317E+03 OK ( 9.21 sec) O2-UKS-NMR-2.inp 0.681804E+03 OK ( 10.54 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 9.45 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 4.34 sec) O2-UKS-NMR-5.inp 0.681804E+03 OK ( 10.36 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 10.56 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 10.42 sec) O2-UKS-NMR-8.inp 0.681804E+03 OK ( 10.36 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 9.33 sec) O2-UKS-NMR-10.inp 0.681071E+03 OK ( 10.34 sec) O2-UKS-NMR-11.inp 0.681804E+03 OK ( 10.68 sec) O2-UKS-NMR-12.inp 0.679905E+03 OK ( 10.51 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nmr-uks-1 (98 of 265) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-1-4 (115 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942830 OK ( 4.08 sec) HeH-water-cdft-state-1.inp - OK ( 18.52 sec) HeH-water-cdft-state-2.inp - OK ( 13.02 sec) HeH-water-mixed-cdft-1.inp 0.318940758388 OK ( 5.53 sec) HeH-water-mixed-cdft-2.inp 0.318940758388 OK ( 7.75 sec) HeH-water-mixed-cdft-3.inp -2.564762048089017 OK ( 15.00 sec) HeH-water-mixed-cdft-4.inp -2.564762048076221 OK ( 20.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-cdft (104 of 265) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest-3-4 (116 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649562495 OK ( 6.87 sec) almo-no-deloc.inp -137.557304847840385 OK ( 6.10 sec) s-almo-no-deloc.inp -376.100811039360565 OK ( 12.50 sec) s-almo-no-deloc-odd-ne.inp -115.255611360343551 OK ( 13.84 sec) FH-chain.inp -98.108319996509096 OK ( 7.38 sec) ion-pair.inp -115.006279639491794 OK ( 61.99 sec) LiF.inp -127.539319485669168 OK ( 24.36 sec) zero-electron-frag.inp -98.728605260076506 OK ( 11.92 sec) matrix-iterate.inp -127.379124535159335 OK ( 30.90 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-almo-2 (93 of 265) done in 185.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mp2-3 (117 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414041 OK ( 1.42 sec) H2O-gapw-all.inp -75.88129901177520 OK ( 1.93 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.75 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.82 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.73 sec) H2O-gapwxc-gth.inp -17.16421780562355 OK ( 3.48 sec) H2S-gapw.inp -11.26886317831731 OK ( 1.15 sec) HF_gapw_all_LB.inp -98.78814781392676 OK ( 2.21 sec) OF_gapw_all_lsd_LB.inp -174.10093734491997 OK ( 3.98 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.75 sec) He2-all.inp -5.00398521082518 OK ( 1.29 sec) He2-all-md.inp -5.02915069982152 OK ( 7.86 sec) H2O-gapw-gth-pvh.inp -17.16034506414041 OK ( 1.56 sec) H2O-gapw-all_noortho.inp -75.88145710711734 OK ( 4.08 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 1.24 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 1.34 sec) Be_GAPW.inp -14.78558413889715 OK ( 0.85 sec) Na_atom.inp -154.80563563673761 OK ( 17.37 sec) h2o_dist.inp -17.10541211309456 OK ( 3.12 sec) H2S-gapw-gop.inp -11.25667348799455 OK ( 3.09 sec) H2S-gapw-ot.inp -11.03318649928835 OK ( 1.37 sec) H2S-gapw-gop-ot.inp -11.25777225805323 OK ( 3.45 sec) xrd.inp - OK ( 1.95 sec) HF_gapw_TPSS.inp -100.48458714814136 OK ( 50.54 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gapw (101 of 265) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sccs-2 (118 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725451667 OK ( 10.05 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266030 OK ( 11.73 sec) Ar_mixed_cuboidal.inp -21.07447022552281 OK ( 23.69 sec) Ar_mixed_cylindrical.inp -21.07447169544828 OK ( 22.56 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467270 OK ( 3.03 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467270 OK ( 3.05 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550721 OK ( 7.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ps-implicit-1-1 (107 of 265) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dm-ls-scf-3 (119 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488256950 OK ( 4.47 sec) ZrF2-PM6.inp -986.05934590967706 OK ( 1.61 sec) Hg_cat.inp -17.60873200000000 OK ( 0.34 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.10 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.09 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.11 sec) Fe2.inp -841.18110698087833 OK ( 0.78 sec) FeC.inp -545.05816363206486 OK ( 0.56 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.64 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.56 sec) FeH_8cat.inp -46.77363824958218 OK ( 0.52 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.10 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968341988 OK ( 4.03 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488256950 OK ( 4.37 sec) CH3Cl2.inp -675.24590158166939 OK ( 2.59 sec) c2h5cl.inp -567.95662868872773 OK ( 23.10 sec) sio2.inp -655.26147156431955 OK ( 7.46 sec) stp1.inp -1789.84713338782808 OK ( 0.39 sec) stp2.inp -1866.80999960499707 OK ( 0.50 sec) stp3.inp -1830.57737362865964 OK ( 0.47 sec) stp4.inp -1855.59205973407984 OK ( 0.45 sec) stp6.inp -1789.84713338782808 OK ( 0.37 sec) scan_zn_1w_cp2k.inp -282.31129947389377 OK ( 4.49 sec) zn_1w_debug.inp -329.29454943701990 OK ( 22.50 sec) H2O-32.inp -10178.11028409525898 OK ( 7.57 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.74 sec) 2h2o_disp1.inp -649.05174548613320 OK ( 0.30 sec) 2h2o_disp2.inp -649.05174548613320 OK ( 0.31 sec) 2h2o_disp3.inp -649.14047694570934 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest-2-2 (105 of 265) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hole-funct (120 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ot-1 H2O.inp -17.13993294347305 OK ( 2.27 sec) H2O-print.inp -17.13993294347305 OK ( 5.96 sec) H2O-OT-1.inp -17.13993288711866 OK ( 2.80 sec) H2O-OT-2.inp -17.13993271169239 OK ( 2.45 sec) H2O-OT-3.inp -17.14010565296117 OK ( 7.85 sec) H2O-OT-4.inp -17.13983663796180 OK ( 1.40 sec) H2O-OT-5.inp -17.14028120016573 OK ( 0.84 sec) H2O-OT-6.inp -17.14023441038940 OK ( 4.36 sec) H2-1.inp -0.81434928939885 OK ( 3.34 sec) H2-2.inp -0.80551808334119 OK ( 2.76 sec) H2-3.inp -0.81893458480537 OK ( 3.37 sec) Ar-14.inp -20.95260103651540 OK ( 0.53 sec) Ar-15.inp -20.94915328744438 OK ( 0.75 sec) Ar-16.inp -20.95260103651540 OK ( 0.51 sec) Ar-17.inp -20.94915310647807 OK ( 0.59 sec) Ar-18.inp -20.95260103651540 OK ( 0.54 sec) Ar-19.inp -20.94915329488923 OK ( 0.67 sec) Ar-20.inp -20.95260103651540 OK ( 0.48 sec) Ar-21.inp -20.94915329581156 OK ( 0.67 sec) H2O-7.inp -16.61131960956056 OK ( 0.66 sec) H2O-8.inp -16.81098263922691 OK ( 2.69 sec) H2O-9.inp -16.81101028393629 OK ( 1.70 sec) H2O-10.inp -16.81101154661030 OK ( 1.90 sec) H2O-OT-ASPC-1.inp -17.13993294752105 OK ( 4.44 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 3.46 sec) H2O-OT-ASPC-3.inp -17.13994199189048 OK ( 4.99 sec) H2O-OT-ASPC-4.inp -17.13994198373829 OK ( 4.61 sec) H2O-OT-ASPC-5.inp -17.13993068768174 OK ( 2.54 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 2.28 sec) H2O-bs_input.inp -17.13993294347305 OK ( 2.32 sec) H2O-broyden-1.inp -17.16150836032287 OK ( 4.68 sec) H2O-broyden-2.inp -17.16049547839555 OK ( 3.87 sec) H2O-inverse_up.inp -17.14017488222630 OK ( 3.87 sec) H2O-magnetic.inp 0.00000000 OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ot-1 (103 of 265) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/MC/regtest (121 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 3.88 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 2.18 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 3.98 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 3.70 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 3.08 sec) no-gapw-1.inp 0.243661E+04 OK ( 9.82 sec) no-gapw-2.inp 0.134947E+05 OK ( 4.15 sec) no-gapw-3.inp 0.135135E+05 OK ( 5.32 sec) no-gapw-4.inp 0.380130E+03 OK ( 8.99 sec) no-gapw-5.inp 0.163574E+05 OK ( 3.10 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 4.09 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 4.05 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 9.88 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 10.05 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 4.27 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 3.45 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 2.46 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.55 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 2.22 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.87 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 4.91 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 4.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nmr-6 (102 of 265) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest-3-2 (122 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005855 OK ( 12.28 sec) H2_dist_0.9_pao.inp -1.153696829899695 OK ( 13.44 sec) H2_dist_1.2_pao.inp -1.105593015895805 OK ( 11.03 sec) H2_dist_0.9_GP.inp -1.153605590905078 OK ( 1.04 sec) H2_dist_0.9_NN.inp -1.153602373735724 OK ( 3.73 sec) H2_dist_0.9_LAZY.inp -1.153510619360496 OK ( 1.02 sec) H2_GP_pot_checkforces.inp - OK ( 7.24 sec) H2_GP_overlap_checkforces.inp - OK ( 6.58 sec) H2_GP_r12_checkforces.inp - OK ( 7.20 sec) H2_LAZY_checkforces.inp - OK ( 7.46 sec) H2_NN_r12_checkforces.inp - OK ( 9.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-pao-4 (108 of 265) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-bs (123 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276413 OK ( 10.15 sec) CH3_GPW.inp -7.299545357478265 OK ( 18.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mp2-3 (117 of 265) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dft-filtermat (124 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703269 OK ( 18.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sccs-2 (118 of 265) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nmr-4 (125 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-kind ch2o_1.inp -22.56644338703085 OK ( 1.11 sec) ch2o_2.inp -22.56644338703085 OK ( 1.17 sec) ch2o_3.inp -59.93603129436918 OK ( 1.17 sec) ch2o_4.inp -59.93603129436918 OK ( 1.09 sec) ch2o_5.inp -22.56644338703085 OK ( 1.14 sec) ch2o_6.inp -59.93603129436918 OK ( 1.18 sec) ch2o_7.inp -22.56644338703085 OK ( 1.10 sec) ch2o_8.inp -22.56644338703085 OK ( 1.12 sec) ch2o_9.inp -22.56644338703085 OK ( 1.03 sec) H2_upf.inp -1.13501867061727 OK ( 11.97 sec) H2O_upf.inp -17.11482869862602 OK ( 21.43 sec) CH2O_upf.inp -22.74201145775057 OK ( 28.64 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-kind (109 of 265) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-7 (126 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 1.02 sec) h2o_LRraman_loc.inp 0.00915 OK ( 17.77 sec) h2o_LRraman_noort.inp 0.02330 OK ( 7.22 sec) H2O_md_polar.inp 0.63532 OK ( 42.02 sec) xTB_LRraman.inp 0.80485 OK ( 0.41 sec) xTB_LRraman_loc.inp 0.80485 OK ( 0.40 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 4.66 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-polar (110 of 265) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-pol (127 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 16.26 sec) JAC_us.inp -0.123302841454E+03 OK ( 15.95 sec) JAC_gen.inp -0.125331681881E+03 OK ( 17.01 sec) arginine.inp 0.109450724370E+00 OK ( 0.54 sec) arginine0.inp 0.115267385339E+00 OK ( 0.38 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.38 sec) water_reord.inp 0.183700943310E-02 OK ( 1.46 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.63 sec) liquid.inp -0.857747949868E+02 OK ( 1.77 sec) wat125.inp -0.201482786158E+01 OK ( 0.67 sec) wat125_Tanneal.inp 125.767 OK ( 0.59 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.56 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.66 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.22 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.22 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.54 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.05 sec) acn-2.inp - OK ( 1.12 sec) H2OFe-5_75-2.inp - OK ( 0.54 sec) I3.inp 0.130398739829E+02 OK ( 0.33 sec) water_tip4p.inp -0.111390529409E-01 OK ( 2.62 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-5 (111 of 265) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-6 (128 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 4.44 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 3.58 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 4.98 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 4.35 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 4.65 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 4.94 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 4.98 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 4.42 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 5.06 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 4.28 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 4.46 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 4.96 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 4.50 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 4.45 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 17.37 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nmr-1 (112 of 265) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ps-implicit-1-2 (129 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167794 OK ( 0.65 sec) N3-2.inp -29.65932125326026 OK ( 3.02 sec) N3-3.inp -29.49104040641636 OK ( 3.41 sec) N3-4.inp -29.21393266859013 OK ( 3.34 sec) N3-5.inp -29.50636857433578 OK ( 6.21 sec) N3-6.inp -29.47155900749038 OK ( 3.42 sec) N3-7.inp -29.34245996480404 OK ( 4.13 sec) N3-8.inp -27.49588880552258 OK ( 2.75 sec) N3-9.inp -29.51855562995461 OK ( 2.57 sec) N3-10.inp -29.76885496566688 OK ( 1.90 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 0.93 sec) H2O-sic-ad-2.inp -16.19211475613392 OK ( 1.27 sec) H-1.inp -0.48747822927140 OK ( 0.57 sec) H-2.inp -0.48747588716604 OK ( 0.50 sec) H2O-1.inp -15.42239209735921 OK ( 0.49 sec) H2O.inp -17.16150637179468 OK ( 2.37 sec) H2O-dist-1.inp -34.28553811389432 OK ( 1.03 sec) H2O-dist-2.inp -34.28553811389432 OK ( 1.10 sec) H2O-dist-3.inp -34.28553811389431 OK ( 1.08 sec) H2O-dist-4.inp -34.28553811389432 OK ( 1.04 sec) H2O-dist-8.inp -33.47012389901160 OK ( 0.45 sec) H2_trip.inp -0.71619563505474 OK ( 1.09 sec) C-sic-1.inp -5.25260234791277 OK ( 2.45 sec) C-sic-2.inp -5.28420620593518 OK ( 1.64 sec) C_ot.inp -5.33746454516257 OK ( 0.82 sec) C_fermi.inp -5.34109284627951 OK ( 0.70 sec) Al_fermi.inp -8.17296838739047 OK ( 4.22 sec) H2O-plan-2.inp - OK ( 2.37 sec) H2O-plan-3.inp - OK ( 3.29 sec) H2O-broy.inp -15.92280592863554 OK ( 1.02 sec) H2O-dist-17.inp -33.47012389901160 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ot-2 (113 of 265) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest-2-1 (130 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-almo-1 almo-x.inp -137.653122943845290 OK ( 5.42 sec) almo-guess.inp -137.653042892985866 OK ( 13.42 sec) almo-scf.inp -137.652214083394540 OK ( 14.16 sec) almo-d.inp -85.963944793037783 OK ( 22.98 sec) almo-fullx.inp -137.653899517154883 OK ( 6.84 sec) almo-fullx-then-scf.inp -137.653043387275460 OK ( 10.34 sec) almo-then-wannier.inp -137.653091045560501 OK ( 7.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-almo-1 (114 of 265) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dft-vdw-corr-2 (131 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931275 OK ( 7.05 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832584 OK ( 7.86 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 1.65 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057248 OK ( 1.56 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241285 OK ( 0.56 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729801 OK ( 3.10 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 1.28 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835317 OK ( 7.32 sec) CH_GV09_1.0.inp -4.43307760726294 OK ( 11.98 sec) H2O_GV09_1.0.inp -13.36025091212544 OK ( 14.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hole-funct (120 of 265) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sparsity (132 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gapw-1 CO.inp -110.24233125201310 OK ( 1.00 sec) CO_xastphh.inp -100.25171072116429 OK ( 2.12 sec) CO_xastphh_r.inp -90.51322995242256 OK ( 4.17 sec) CO_xastpfh.inp -79.09997117400113 OK ( 5.63 sec) CH3SH_xastpfh_overlap.inp -430.51912534155088 OK ( 40.98 sec) CH3SH_xastpfh_list.inp -430.51907934798180 OK ( 11.39 sec) c8_pmix_gapw_all.inp -302.63376739633389 OK ( 14.84 sec) c8_pmix_gapw_all_xashh.inp -297.77088288745216 OK ( 11.46 sec) c8_broy_gapw_all.inp -303.76231051467488 OK ( 3.22 sec) c8_broy_gapw_all_xashh.inp -296.95066303780044 OK ( 28.87 sec) CO_xastpfh_gsot.inp -79.09997113686421 OK ( 7.67 sec) CO_xastpflex.inp -104.77564814878420 OK ( 25.03 sec) CO_xastpflex_c0.3l0.7.inp -96.35021596128036 OK ( 3.57 sec) CO_xastpflex_c0.3.inp -96.24333752598213 OK ( 3.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gapw-1 (106 of 265) done in 177.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-admm-2 (133 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668979034 OK ( 11.14 sec) Al2O3.inp -202.455703790502184 OK ( 4.60 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 7.04 sec) Co_complex.inp -134.129933982047078 OK ( 2.67 sec) N3_rp_md.inp -270.165560049582723 OK ( 19.95 sec) N3_dp_md.inp -270.165693708853496 OK ( 19.79 sec) N3_rp_dp_md.inp -270.165612978419688 OK ( 20.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest-3-4 (116 of 265) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-double-hybrid-2 (134 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 2.16 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 4.54 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 4.44 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 2.46 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.35 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 4.55 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 3.94 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.46 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 7.15 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.93 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.52 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 3.20 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 2.48 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 2.19 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.49 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 2.45 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 3.10 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 4.77 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.17 sec) water_charge_array.inp -0.396436748361E-03 OK ( 2.01 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.71 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.83 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 2.40 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 2.52 sec) argon_atprop.inp -0.211229963864E+00 OK ( 3.10 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 2.90 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 7.53 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 2.53 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-1-4 (115 of 265) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest (135 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508256 OK ( 7.02 sec) H2O_DSD-BLYP.inp -76.311305833142583 OK ( 7.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-double-hybrid-2 (134 of 265) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dm-ls-scf-1 (136 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.73 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.79 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112373 OK ( 0.58 sec) H2_curvy-1.inp -27.808687287775605 OK ( 3.43 sec) H2_curvy-2.inp -27.808687287775605 OK ( 9.85 sec) H2_curvy-3.inp -27.808687287775605 OK ( 3.75 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 2.25 sec) H2O-ewindow-01.inp -17.178459065025759 OK ( 11.41 sec) H2O-dft-ecube.inp -51.496123149381305 OK ( 7.72 sec) H2O-dipole.inp 0.48621123 OK ( 5.48 sec) H2O-restart-write.inp -51.496123149381305 OK ( 5.44 sec) H2O-restart-read.inp -51.496123418414044 OK ( 2.42 sec) H2O-restart-read-curvy.inp -51.496124073690709 OK ( 3.42 sec) H2O-curvy-prop.inp -17.163926787927682 OK ( 6.34 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.74 sec) H2O-dftb-tc2-2.inp -65.156509348964903 OK ( 0.75 sec) ch4_DIIS-TRS4.inp -7.995026750654200 OK ( 1.47 sec) cho_DIIS-TRS4.inp -22.137028020221305 OK ( 2.31 sec) C_TRS4.inp -5.308573553342577 OK ( 6.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dm-ls-scf-3 (119 of 265) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-admm-dm (137 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833921692 OK ( 15.74 sec) cu2cl6_m3_std.inp -169.43148332547537 OK ( 15.83 sec) cu2cl6_m1_clp6cud9.inp -183.98920658851489 OK ( 15.78 sec) cu2cl6_m3_clp6cud9.inp -183.76051965979468 OK ( 15.70 sec) o2.inp -31.67129696553090 OK ( 18.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-bs (123 of 265) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-md-extrap (138 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641290515 OK ( 16.27 sec) Si_bulk8-2.inp -31.297821641290515 OK ( 16.79 sec) Si_bulk8-3.inp -31.297821641294149 OK ( 16.05 sec) Si_bulk8-4.inp -31.297821641289612 OK ( 16.43 sec) Si_bulk8-5.inp -31.297821636827130 OK ( 16.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dft-filtermat (124 of 265) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-double-hybrid-3 (139 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 4.14 sec) MC_QS_restart.inp -51.34909000 OK ( 5.11 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 3.74 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 3.49 sec) GEMC_swap_box1.inp 0.55872200 OK ( 5.75 sec) canonical.inp 0.55333815 OK ( 0.24 sec) canonical_bias.inp 0.38566238 OK ( 0.83 sec) virial.inp -.723498E+03 OK ( 1.28 sec) hmc.inp -2.49775342 OK ( 20.45 sec) MC_QS_cluster.inp -123.50714373284490 OK ( 48.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/MC/regtest (121 of 265) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ps-implicit-2-3 (140 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.18 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 24.19 sec) deca_cg.inp -0.710872118265618 OK ( 0.63 sec) deca_sc.inp -0.252779471272457 OK ( 1.11 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.09 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.18 sec) nacl_cg.inp -160.303854183954797 OK ( 3.15 sec) nacl_sc.inp -160.303854183864075 OK ( 6.42 sec) quartz_cg.inp 0.110910625643E+02 OK ( 17.95 sec) quartz_sc.inp 0.110910625668E+02 OK ( 17.25 sec) flibe.inp -0.117512040363E+01 OK ( 0.32 sec) fli_small1.inp 1.310083443876858 OK ( 0.07 sec) fli_small2.inp -0.280532103030175 OK ( 0.06 sec) fli_small3.inp -0.204261021617205 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-pol (127 of 265) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-2-2 (141 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797673 OK ( 11.70 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672589 OK ( 13.10 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209137 OK ( 14.22 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230160 OK ( 2.60 sec) Ar_neumann.inp -21.07453252008636 OK ( 22.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ps-implicit-1-2 (129 of 265) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-epr-1 (142 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400332 OK ( 7.34 sec) si8_broy_kry.inp -31.06534449817255 OK ( 11.85 sec) si8_broy_kry_r.inp -31.06537126808087 OK ( 25.19 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 7.36 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 8.16 sec) si8_broy_lsd.inp -31.14863007679918 OK ( 12.77 sec) md-01.inp -0.116386167897E+01 OK ( 12.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-7 (126 of 265) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-4 (143 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.32 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.42 sec) JAC_distr.inp -0.123353543684E+03 OK ( 17.39 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.48 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.22 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.95 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.93 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 6.96 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.23 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.40 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.18 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.26 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.32 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.40 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.58 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.50 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.44 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.48 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.44 sec) cubane_15.inp 0.1143720633 OK ( 0.75 sec) cubane_0.inp 0.1143720633 OK ( 0.77 sec) cf_genpot_debug.inp - OK ( 0.43 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.36 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.41 sec) argon_ext.inp 0.184419373617E-01 OK ( 1.33 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.22 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.20 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.21 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.74 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.71 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.51 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.55 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-6 (128 of 265) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-3 (144 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.05 sec) O2.inp -23.350344185743417 OK ( 4.77 sec) H2O-3.inp -23.374149178307519 OK ( 16.06 sec) N3-rp_colvar.inp -270.215634431174863 OK ( 18.01 sec) Periclase.inp -44.998481897028569 OK ( 5.75 sec) Periclase_2.inp -42.823082214803890 OK ( 12.57 sec) H2O-MNDO-KDSOd.inp -351.37908064005387 OK ( 5.56 sec) LM-KSDO.inp -5270.28169316255571 OK ( 8.66 sec) LM-KSDO-D.inp -5270.37710158086793 OK ( 12.71 sec) SiO2.inp -2190.75485623782060 OK ( 17.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest-3-2 (122 of 265) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hybrid-3 (145 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 1.56 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 4.79 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 3.97 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 11.90 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 1.45 sec) c2h2_list-1.inp 0.287924E+03 OK ( 5.94 sec) no_list-1.inp 0.111932E+04 OK ( 9.87 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 8.45 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 12.54 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 5.74 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 3.08 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 4.08 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 12.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nmr-4 (125 of 265) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-excl-R (146 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587660 OK ( 2.09 sec) Ar-ref-2.inp -42.09263109461519 OK ( 2.53 sec) Ar-ref-3.inp -42.11488990470021 OK ( 10.27 sec) Ar-ref-4.inp -42.28547136845754 OK ( 13.07 sec) Ar-ref-5.inp -42.11488990470016 OK ( 4.25 sec) Ar-ref-6.inp -42.28547136845751 OK ( 5.47 sec) Ar-ref-7.inp -42.28547136845751 OK ( 5.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sparsity (132 of 265) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-3 (147 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320068 OK ( 6.92 sec) CH3_B2PLYP_allelec.inp -39.834792818664035 OK ( 18.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-double-hybrid-3 (139 of 265) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-excl-G (148 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287971 OK ( 9.96 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371465 OK ( 11.95 sec) CH3-BP-CAUCHY.inp -7.36936246287972 OK ( 10.01 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371466 OK ( 11.79 sec) CH4-BP-MO_DIAG.inp -8.07859057522752 OK ( 5.85 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522752 OK ( 5.79 sec) CH4-BP-NONE.inp -8.07630758920435 OK ( 5.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-admm-2 (133 of 265) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/ATOM/regtest-2 (149 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273375 OK ( 0.12 sec) c2h4.inp -311.78373390456733 OK ( 0.17 sec) ch2o.inp -475.58698781898659 OK ( 0.28 sec) ch4.inp -180.05471494670982 OK ( 0.15 sec) ch4-restart.inp -180.05471494670988 OK ( 0.09 sec) h2o.inp -348.56201315272017 OK ( 0.51 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.92 sec) h2op.inp -325.35457974557710 OK ( 0.26 sec) hcn.inp -346.49686119222844 OK ( 0.17 sec) hf.inp -499.98506659307861 OK ( 0.60 sec) nh4.inp -256.98965446201584 OK ( 0.30 sec) st.inp -2068.33296097918992 OK ( 1.35 sec) ch4-ot.inp -180.05385433112988 OK ( 0.67 sec) h2o_lsd-ot.inp -348.56201309940298 OK ( 12.39 sec) O-ROKS.inp -316.09951999999998 OK ( 0.10 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.84 sec) NO2-ROKS.inp -746.41195758854076 OK ( 0.73 sec) hf_z.inp -499.28113628477752 OK ( 0.76 sec) h2o_meta.inp -0.127588615393E+02 OK ( 6.78 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.16 sec) b2h6_pm6.inp -191.26932146375464 OK ( 0.54 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.60 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.52 sec) md.inp -233.396761017515246 OK ( 4.00 sec) O2-ROKS-PM6.inp -580.14588779285623 OK ( 1.06 sec) hcl.inp -279.22122951626665 OK ( 9.59 sec) hcl_ot.inp -279.22471953348963 OK ( 24.53 sec) hcl_z.inp -279.21403016786422 OK ( 8.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest-2-1 (130 of 265) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-lrigpw (150 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523576 OK ( 11.73 sec) CH3-BP-NONE_DM.inp -7.36784986947975 OK ( 9.82 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149081 OK ( 11.39 sec) CH4-BP-NONE_DM.inp -8.07630758920453 OK ( 5.79 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364826 OK ( 6.66 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825752 OK ( 5.18 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554872 OK ( 7.52 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-admm-dm (137 of 265) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-lrigpw-2 (151 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021795 OK ( 2.28 sec) extrap-2.inp -34.29743946997384 OK ( 2.69 sec) extrap-3.inp -34.29743946993879 OK ( 2.53 sec) extrap-4.inp -23.96815293125795 OK ( 2.74 sec) extrap-5.inp -34.29743946993879 OK ( 2.56 sec) extrap-6.inp -34.29743970376501 OK ( 2.40 sec) extrap-7.inp -24.76638357918758 OK ( 2.78 sec) extrap-8.inp -34.29743792264635 OK ( 2.09 sec) extrap-9.inp -34.29743942804329 OK ( 2.82 sec) extrap-10.inp -34.29743946993879 OK ( 2.47 sec) extrap-1-far.inp -34.03789069166113 OK ( 2.21 sec) extrap-2-far.inp -34.03789067208657 OK ( 2.13 sec) extrap-3-far.inp -34.03789067213823 OK ( 2.20 sec) extrap-4-far.inp -34.03789067214959 OK ( 2.31 sec) extrap-5-far.inp -34.03789067213823 OK ( 2.16 sec) extrap-6-far.inp -34.03789055570286 OK ( 2.27 sec) extrap-7-far.inp -34.03789064672558 OK ( 2.67 sec) extrap-8-far.inp -34.03789067213739 OK ( 2.17 sec) extrap-9-far.inp -34.03789088339504 OK ( 2.84 sec) extrap-10-far.inp -34.03789067213823 OK ( 2.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-md-extrap (138 of 265) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-admm-3 (152 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055038399 OK ( 2.46 sec) H2-big-2.inp -27.808422055525501 OK ( 2.45 sec) H2-big-3.inp -27.808586398677392 OK ( 2.55 sec) H2-big-4.inp -27.808505168772420 OK ( 2.46 sec) H2-big-5.inp -18.233645147452201 OK ( 1.12 sec) H2-big-6.inp -18.233645147452201 OK ( 0.94 sec) H2-big-7.inp -27.808422055038399 OK ( 4.52 sec) H2-big-8.inp -27.808422055038399 OK ( 4.12 sec) H2-big-9.inp -27.808395635728719 OK ( 2.33 sec) H2-big-10.inp -27.861568980404265 OK ( 10.14 sec) H2-big-11.inp -27.861591621513405 OK ( 19.18 sec) H2-big-12.inp -27.808422055038399 OK ( 2.38 sec) H2O-32-se-ls-2.inp -91.844809918117349 OK ( 2.53 sec) H2-big-nimages.inp -27.808422055038399 OK ( 2.43 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.67 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537362 OK ( 2.28 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dm-ls-scf-1 (136 of 265) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-3 (153 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.90 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.95 sec) dftd3_t6.inp -84.2986351038 OK ( 6.23 sec) dftd3_t7.inp -84.2986244998 OK ( 6.61 sec) dftd3_t8.inp -0.00115782786021 OK ( 9.47 sec) dftd3_t9.inp -0.00115772641844 OK ( 3.31 sec) dftd3_t10.inp -0.00117296325816 OK ( 3.34 sec) dftd3_t11.inp -84.2986400085 OK ( 6.58 sec) dftd3_t12.inp -0.00117296325816 OK ( 3.34 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.91 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.94 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.95 sec) argon-vdW-DF1.inp -85.04054534692186 OK ( 1.88 sec) argon-vdW-DF2.inp -85.20254545254929 OK ( 1.81 sec) argon-vdW-DF-cx.inp -84.54205188165830 OK ( 1.80 sec) argon-vdW-DF1-C09.inp -84.50117957603338 OK ( 1.82 sec) argon-vdW-DF-optB88.inp -84.83650261177439 OK ( 3.51 sec) argon-vdW-DF-optPBE.inp -84.83934531955916 OK ( 3.67 sec) argon-vdW-DF2-b86r.inp -84.62927314675946 OK ( 1.81 sec) argon-vdW-DF-cx0p.inp -42.30331559084073 OK ( 25.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dft-vdw-corr-2 (131 of 265) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gw-cubic (154 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223328 OK ( 7.92 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401879 OK ( 3.60 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312705 OK ( 3.44 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702195 OK ( 10.97 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245479476 OK ( 3.22 sec) Li-hybrid-MCY3.inp -7.46323602712938 OK ( 14.49 sec) Ne-hybrid-MCY3.inp -128.86159937474287 OK ( 4.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hybrid-3 (145 of 265) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-double-hybrid-1 (155 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134862 OK ( 41.81 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042298 OK ( 20.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ps-implicit-2-3 (140 of 265) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mp2-4 (156 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842984 OK ( 7.64 sec) H2O-meta.inp -17.16168353866057 OK ( 7.34 sec) H2O-meta_res0.inp -17.16173774136891 OK ( 3.20 sec) H2O-meta_res1.inp -17.16200759021130 OK ( 1.82 sec) H2O-meta_res2.inp -17.16019189141385 OK ( 4.57 sec) H2O-meta_res3.inp -17.16211383662708 OK ( 4.70 sec) H2O-tpss.inp -34.47564039700901 OK ( 3.12 sec) H2O-tpss_new.inp -34.47564039700901 OK ( 2.94 sec) farming.inp - OK ( 5.63 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 7.94 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 4.22 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 4.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-2-2 (141 of 265) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sym-3 (157 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.18 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.35 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.22 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.51 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.19 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.34 sec) al2o3.inp -0.281494799779E+03 OK ( 0.84 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.44 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.54 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.58 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.66 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.80 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.38 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.46 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.43 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.23 sec) NaCl.inp -0.754271873807E+02 OK ( 0.76 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.61 sec) water_2_TS.inp -0.0007023080 OK ( 5.27 sec) water_2_TS_CG.inp -0.0034700359 OK ( 11.89 sec) argon.inp -0.0001787063 OK ( 2.54 sec) 2d_pot.inp -0.3565466437 OK ( 0.11 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.72 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.66 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.13 sec) agpt.inp -0.292077327941E+01 OK ( 1.54 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.26 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.05 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-3 (144 of 265) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-6-4 (158 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest H2O-MNDO.inp -351.41062851273375 OK ( 0.16 sec) c2h4.inp -311.78373390456733 OK ( 0.13 sec) ch2o.inp -475.58698781898704 OK ( 0.26 sec) ch4.inp -180.05471494670982 OK ( 0.14 sec) ch4-restart.inp -180.05471494670988 OK ( 0.10 sec) h2o.inp -348.56201315272023 OK ( 0.57 sec) h2o_lsd.inp -348.56201315083587 OK ( 0.85 sec) h2op.inp -325.35457974557710 OK ( 0.25 sec) hcn.inp -346.49686119222844 OK ( 0.15 sec) hf.inp -499.98506659307861 OK ( 0.60 sec) nh4.inp -256.98965446201527 OK ( 0.30 sec) st.inp -2068.33296097613356 OK ( 1.48 sec) ch4-ot.inp -180.05385433112988 OK ( 0.61 sec) h2o_lsd-ot.inp -348.56201309940292 OK ( 12.20 sec) O-ROKS.inp -316.09951999999998 OK ( 0.08 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.81 sec) NO2-ROKS.inp -746.41195754911553 OK ( 0.78 sec) c2h4_rm1.inp -306.76506723639000 OK ( 0.13 sec) h2op_2.inp -329.25843413935570 OK ( 2.16 sec) h2po4.inp -2630.34613336683014 OK ( 6.79 sec) geom.inp -5484.98115383714867 OK ( 9.23 sec) b2h6_pm6.inp -191.26932146375555 OK ( 0.55 sec) ch2o_pm6.inp -440.23051289700982 OK ( 0.48 sec) hcn_pm6.inp -314.52868313880975 OK ( 0.49 sec) H2O-MNDOD.inp -351.41062850631886 OK ( 0.68 sec) hcl.inp -277.98253318495534 OK ( 0.15 sec) brcl.inp -421.70439235431593 OK ( 0.39 sec) sih_x.inp -96.26092844300443 OK ( 0.22 sec) sih_y.inp -96.26092844300447 OK ( 0.19 sec) tio.inp -349.24954119989445 OK ( 0.23 sec) tio_noheader.inp -349.24954119989445 OK ( 0.41 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.15 sec) H2O-MNDO-si-nc.inp -351.41062851273375 OK ( 0.16 sec) h2o_gks.inp -312.50238362395942 OK ( 0.15 sec) h2o_gks_p.inp -312.50255232278477 OK ( 2.53 sec) h2o_gks_e.inp -312.28506268669889 OK ( 2.57 sec) ice-ewald-mol.inp -2502.02061965270104 OK ( 0.85 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.86 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.82 sec) dimer_atprop.inp -697.08211512093612 OK ( 2.30 sec) h2o_vib.inp 1922.908914 OK ( 5.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest (135 of 265) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/LIBTEST (159 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.39 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.33 sec) nh3-meta-ref.inp - OK ( 0.77 sec) nh3-meta-ref2.inp - OK ( 0.22 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.25 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.19 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.22 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.25 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.25 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.30 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.00 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.14 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.40 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.37 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.38 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.40 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.15 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.38 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.39 sec) loop.inp -0.110975214201E+01 OK ( 0.56 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.37 sec) cyhex.inp 0.334467445119E-01 OK ( 0.33 sec) cycbut.inp 0.146699955633E+00 OK ( 0.41 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.22 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.19 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.20 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.23 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.20 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.17 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.26 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.19 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.11 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.34 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.78 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.36 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.33 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.32 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.27 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.20 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.31 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.30 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.19 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.35 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 1.45 sec) nh3-meta-walks_2r.inp 0.146633526513E-01 OK ( 1.26 sec) H2O-meta-combine.inp 0.104312613924E-02 OK ( 0.30 sec) lewis.inp -25.423499443424980 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-4 (143 of 265) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-5-vib (160 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.21 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 ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-excl-R (146 of 265) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hfx-stress (161 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137119 OK ( 1.54 sec) C4H10-qmmm-gauss-1.inp -27.99615935897754 OK ( 1.01 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 1.32 sec) C4H10-qmmm-gauss-3.inp -16.28646466174764 OK ( 2.46 sec) C4H10-qmmm-gauss-4.inp -14.20640099562855 OK ( 2.40 sec) C4H10-qmmm-gauss-5.inp -14.20640099562825 OK ( 2.46 sec) C4H10-qmmm-gauss-6.inp -14.20640099562799 OK ( 2.41 sec) C4H10-qmmm-gauss-7.inp -14.93841856836978 OK ( 2.40 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 1.30 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 1.59 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 3.16 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 3.24 sec) sio2-qmmm-gauss-1.inp -487.25602648637795 OK ( 2.95 sec) sio2-qmmm-gauss-2.inp -487.31898448589783 OK ( 2.99 sec) sio2-qmmm-gauss-3.inp -488.02714102072395 OK ( 1.64 sec) constr.inp -28.2314151411 OK ( 6.16 sec) C4H10-qmmm-gauss-12.inp -14.20640099562810 OK ( 2.35 sec) constr_hb_mm.inp -30.72831524249629 OK ( 4.55 sec) constr_hb_qm.inp -30.55019251858225 OK ( 4.60 sec) water_3_dist.inp -0.171314409828E+02 OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-3 (147 of 265) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-admm-1 (162 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346237469288 OK ( 12.72 sec) H2O_B2PLYP.inp -76.294872753305086 OK ( 6.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-double-hybrid-1 (155 of 265) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sym-4 (163 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 13.74 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 19.06 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 18.31 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 13.11 sec) H2Om.inp -75.90112324269153 OK ( 11.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-epr-1 (142 of 265) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sym-2 (164 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.20 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.20 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 ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-excl-G (148 of 265) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gapw-3 (165 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.38 sec) He_1.inp -1.399307796698 OK ( 0.06 sec) He_2.inp -1.336212351224 OK ( 0.06 sec) He_3.inp -1.416270865184 OK ( 0.05 sec) He_4.inp -1.344280962964 OK ( 0.05 sec) He_5.inp -1.408879880907 OK ( 0.05 sec) F_1.inp -24.171954774816 OK ( 0.12 sec) F_2.inp -24.171954774816 OK ( 0.15 sec) F_3.inp -24.171954774816 OK ( 0.12 sec) F_4.inp -23.517790822115 OK ( 0.10 sec) F_5.inp -23.437623684262 OK ( 0.10 sec) U.inp -25598.253318868865 OK ( 8.94 sec) Ru.inp -15.9518066199 OK ( 3.42 sec) Ru_basis.inp -15.951806619855 OK ( 0.11 sec) Ru_conf.inp -15.9897774741 OK ( 6.13 sec) atom_1.inp -0.462506882641 OK ( 0.08 sec) atom_2.inp -0.356859139125 OK ( 0.10 sec) atom_3.inp -0.462506882641 OK ( 0.09 sec) atom_4.inp -0.146531730136 OK ( 0.10 sec) atom_5.inp -0.462506882641 OK ( 0.10 sec) atom_c1.inp -0.460470116001 OK ( 0.06 sec) atom_c2.inp -0.348633649362 OK ( 0.07 sec) atom_c3.inp -0.460470116001 OK ( 0.05 sec) atom_c4.inp -0.038182392054 OK ( 0.05 sec) atom_c5.inp -0.460470116001 OK ( 0.07 sec) slater_0.inp -2.847630187388 OK ( 0.02 sec) slater_1.inp -526.292493965898 OK ( 0.03 sec) slater_2.inp -24.243036046114 OK ( 0.40 sec) slater_3.inp -2.838751324071 OK ( 0.02 sec) slater_4.inp 8.063992740899 OK ( 0.07 sec) slater_5.inp 109583.1142107928 OK ( 0.06 sec) slater_6.inp 3762956.0625573313 OK ( 0.22 sec) slater_7.inp -2.8616551247 OK ( 1.31 sec) slater_8.inp -0.1875976021 OK ( 0.07 sec) slater_9.inp -525.7615443522 OK ( 0.38 sec) slater_10.inp -2.841058209720 OK ( 0.03 sec) Hg.inp -19601.624766751011 OK ( 4.29 sec) C.inp -37.799871796427 OK ( 0.32 sec) C_ADMM.inp -37.758721798836 OK ( 0.31 sec) C_tpss.inp -37.801438870459 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/ATOM/regtest-2 (149 of 265) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sym-5 (166 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557464116 OK ( 15.44 sec) H2O_ADMM_MP2.inp -17.098151921342605 OK ( 17.14 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mp2-4 (156 of 265) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ri-laplace-mp2 (167 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198517 OK ( 6.83 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522752 OK ( 5.81 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105875 OK ( 6.84 sec) CH4-BP-CAUCHY.inp -8.07859057522752 OK ( 5.78 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105875 OK ( 6.72 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554872 OK ( 7.58 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003746843 OK ( 7.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-admm-3 (152 of 265) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-pexsi (168 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615062 OK ( 2.94 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 3.84 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 4.35 sec) HeH-mixed-cdft-1.inp 509.054275708270 OK ( 0.87 sec) HeH-mixed-cdft-2.inp 509.054275708270 OK ( 0.93 sec) HeH-mixed-cdft-3.inp 544.950180203509 OK ( 0.89 sec) HeH-mixed-cdft-11.inp 616.641603573783 OK ( 0.87 sec) HeH-mixed-cdft-4.inp -2.432588089626533 OK ( 1.16 sec) HeH-mixed-cdft-5.inp -2.432588089626533 OK ( 1.17 sec) HeH-mixed-cdft-6.inp -2.438344396867626 OK ( 4.05 sec) HeH-mixed-cdft-7.inp -2.438344396867626 OK ( 4.10 sec) HeH-mixed-cdft-12.inp -2.84548287253439 OK ( 0.89 sec) HeH-mixed-cdft-8.inp 509.054275708269 OK ( 1.25 sec) HeH-mixed-cdft-9.inp -2.432588089626535 OK ( 1.49 sec) HeH-mixed-cdft-10.inp -2.438344396866898 OK ( 5.66 sec) HeH-mixed-cdft-13.inp -2.84548287253439 OK ( 1.13 sec) HeH-mixed-cdft-14.inp -2.432588089626534 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-3 (153 of 265) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sym-1 (169 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 15.80 sec) ch3.inp 2.83902802E+01 OK ( 9.73 sec) ch4-admm.inp -7.10695196E+00 OK ( 13.07 sec) h2o.inp 1.26297506E+01 OK ( 5.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hfx-stress (161 of 265) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-rpa-cubic-scaling (170 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731284144 OK ( 12.30 sec) H2_tz2p_lri_diag.inp -1.05776908391197 OK ( 3.73 sec) H2_tz2p_lri_ot.inp -1.10263848157862 OK ( 3.81 sec) O2_opt_lribas.inp 0.0001055025 OK ( 4.82 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 4.67 sec) O2_debug_ints.inp - OK ( 4.72 sec) H2O_lri_stress.inp -17.14960221355633 OK ( 4.11 sec) H2O_lri_inv_autoselect.inp -17.14529622380631 OK ( 2.01 sec) H2O_lri_shg.inp -10.25090613732501 OK ( 3.28 sec) H2O_lri_molopt.inp -17.16068964874854 OK ( 15.01 sec) H2O_lri_ppl.inp 0.00096169 OK ( 12.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-lrigpw (150 of 265) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-4-3 (171 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.07 sec) c_27_CdSb.inp - OK ( 0.07 sec) c_27_Cementite.inp - OK ( 0.11 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.10 sec) c_27_CrB.inp - OK ( 0.07 sec) c_27_Cu3Sb.inp - OK ( 0.08 sec) c_27_CuSbS2.inp - OK ( 0.10 sec) c_27_CuTe.inp - OK ( 0.08 sec) c_27_Fe2C.inp - OK ( 0.07 sec) c_27_FeB.inp - OK ( 0.11 sec) c_27_FeS2.inp - OK ( 0.06 sec) c_27_Ga3Pt5.inp - OK ( 0.07 sec) c_27_GeS.inp - OK ( 0.07 sec) c_27_gPu.inp - OK ( 0.06 sec) c_27_HgCl2.inp - OK ( 0.11 sec) c_27_I2.inp - OK ( 0.05 sec) c_27_KCNS.inp - OK ( 0.10 sec) c_27_MgB2C2.inp - OK ( 0.19 sec) c_27_MgB4.inp - OK ( 0.14 sec) c_27_MnP.inp - OK ( 0.07 sec) c_27_MoPt2.inp - OK ( 0.08 sec) c_27_PbCl2.inp - OK ( 0.10 sec) c_27_PtSn4.inp - OK ( 0.08 sec) c_27_ReSi2.inp - OK ( 0.06 sec) c_27_Sb2O3.inp - OK ( 0.11 sec) c_27_Sb2S3.inp - OK ( 0.09 sec) c_27_sGa.inp - OK ( 0.08 sec) c_27_SnS.inp - OK ( 0.06 sec) c_27_SSi2.inp - OK ( 0.07 sec) c_27_TiO2.inp - OK ( 0.14 sec) c_27_TiS2.inp - OK ( 0.07 sec) c_27_TlF.inp - OK ( 0.06 sec) c_28_aHg.inp - OK ( 0.04 sec) c_28_arsenic.inp - OK ( 0.07 sec) c_28_bPo.inp - OK ( 0.08 sec) c_28_CO.inp - OK ( 0.07 sec) c_28_corundum.inp - OK ( 0.10 sec) c_28_CoU.inp - OK ( 0.10 sec) c_28_CuPt.inp - OK ( 0.07 sec) c_28_Ga4Ni.inp - OK ( 0.08 sec) c_28_NH3.inp - OK ( 0.12 sec) c_28_NiSSb.inp - OK ( 0.08 sec) c_29_Al12W.inp - OK ( 0.12 sec) c_29_aN2.inp - OK ( 0.07 sec) c_29_BC8.inp - OK ( 0.06 sec) c_29_bixbyite.inp - OK ( 0.23 sec) c_29_SC16.inp - OK ( 0.09 sec) c_29_skutterudite.inp - OK ( 0.09 sec) c_2_aPu.inp - OK ( 0.09 sec) c_2_Cf.inp - OK ( 0.06 sec) c_2_P2I4.inp - OK ( 0.07 sec) c_31_aMn.inp - OK ( 0.19 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 ( 0.14 sec) c_31_Fe4C.inp - OK ( 0.08 sec) c_31_MgAgAs.inp - OK ( 0.14 sec) c_31_MgSnCu4.inp - OK ( 0.11 sec) c_31_SiF4.inp - OK ( 0.07 sec) c_31_sulvanite.inp - OK ( 0.09 sec) c_31_zincblende.inp - OK ( 0.11 sec) c_32_Ag2O.inp - OK ( 0.12 sec) c_32_aPo.inp - OK ( 0.08 sec) c_32_aReO3.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sym-3 (157 of 265) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-1-2 (172 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664243 OK ( 3.61 sec) c8_broy.inp -43.77621008751825 OK ( 3.28 sec) c8_broy_gop.inp -44.22132785401176 OK ( 6.15 sec) c8_broy_gapw.inp -41.31719460954830 OK ( 6.52 sec) c8_broy_gapw_gop.inp -41.82739236901312 OK ( 13.86 sec) Ne_nlcc_md.inp -70.15254024270259 OK ( 8.16 sec) c8_broy_elpa.inp -43.77621008751825 OK ( 3.27 sec) Ne_GAPW_nlcc_md.inp -70.17028025545666 OK ( 7.97 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-6-4 (158 of 265) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-1-3 (173 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.25 sec) wat_freq_norot.inp 1736.710173 OK ( 0.23 sec) wat_freq_freeze.inp -37.593284 OK ( 0.20 sec) wat_mode_sel.inp - OK ( 0.21 sec) wat_mode_sel_range.inp - OK ( 0.22 sec) wat_md_vib_init.inp 167.336 OK ( 0.16 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.62 sec) N3dye_geoopt.inp 0.5616272352 OK ( 27.54 sec) N3dye_vib_bfgs.inp 1503.825736 OK ( 4.48 sec) N3dye_vib_bfgs2.inp 1721.151836 OK ( 1.75 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.81 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.73 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.45 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.70 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-5-vib (160 of 265) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-rtp-2 (174 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920481814 OK ( 10.54 sec) RI_laplace_MP2_CH3.inp -7.261764758834430 OK ( 13.03 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732492925 OK ( 12.47 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ri-laplace-mp2 (167 of 265) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-6-3 (175 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.08 sec) c_17_rutile.inp - OK ( 0.09 sec) c_17_sCrFe.inp - OK ( 0.23 sec) c_17_SeTl.inp - OK ( 0.09 sec) c_17_Si2U3.inp - OK ( 0.09 sec) c_17_SiU3.inp - OK ( 0.07 sec) c_17_TCC.inp - OK ( 0.09 sec) c_17_ThH2.inp - OK ( 0.07 sec) c_17_V4Zn5.inp - OK ( 0.10 sec) c_17_zircon.inp - OK ( 0.11 sec) c_1_AsKSe2.inp - OK ( 0.08 sec) c_1_FeS2.inp - OK ( 0.09 sec) c_21_bainite.inp - OK ( 0.08 sec) c_21_bquartz.inp - OK ( 0.06 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.08 sec) c_22_Al5C3N.inp - OK ( 0.11 sec) c_22_bgraphite.inp - OK ( 0.07 sec) c_22_BN.inp - OK ( 0.07 sec) c_22_moissanite4.inp - OK ( 0.10 sec) c_22_moissanite6.inp - OK ( 0.10 sec) c_22_wurzite.inp - OK ( 0.05 sec) c_23_calcite.inp - OK ( 0.10 sec) c_23_Fe2P.inp - OK ( 0.09 sec) c_23_KAgCN2.inp - OK ( 0.13 sec) c_24_aLa.inp - OK ( 0.05 sec) c_24_AlB4Mg.inp - OK ( 0.08 sec) c_24_AlCCr2.inp - OK ( 0.10 sec) c_24_AlN3Ti4.inp - OK ( 0.14 sec) c_24_AsTi.inp - OK ( 0.10 sec) c_24_BNk.inp - OK ( 0.07 sec) c_24_CaCu5.inp - OK ( 0.07 sec) c_24_CaIn2.inp - OK ( 0.09 sec) c_24_CMo.inp - OK ( 0.12 sec) c_24_CoSn.inp - OK ( 0.07 sec) c_24_Ctb.inp - OK ( 0.08 sec) c_24_Cu2Te.inp - OK ( 0.06 sec) c_24_CuS.inp - OK ( 0.09 sec) c_24_graphite.inp - OK ( 0.09 sec) c_24_hcpA3.inp - OK ( 0.08 sec) c_24_idealo.inp - OK ( 0.06 sec) c_24_InNi2.inp - OK ( 0.08 sec) c_24_lavesC14.inp - OK ( 0.10 sec) c_24_lavesC36.inp - OK ( 0.15 sec) c_24_Li3N.inp - OK ( 0.06 sec) c_24_LiBC.inp - OK ( 0.08 sec) c_24_londsalite.inp - OK ( 0.08 sec) c_24_MoS2.inp - OK ( 0.10 sec) c_24_Na3As.inp - OK ( 0.11 sec) c_24_Ni3Sn.inp - OK ( 0.07 sec) c_24_NiAs.inp - OK ( 0.11 sec) c_24_sHex.inp - OK ( 0.08 sec) c_24_tridymite.inp - OK ( 0.10 sec) c_24_W2B5.inp - OK ( 0.14 sec) c_25_AgAuSe.inp - OK ( 0.09 sec) c_25_AlPS4.inp - OK ( 0.08 sec) c_25_BaS3.inp - OK ( 0.07 sec) c_27_aIrV.inp - OK ( 0.08 sec) c_27_aNp.inp - OK ( 0.06 sec) c_27_aS.inp - OK ( 0.13 sec) c_27_aU.inp - OK ( 0.04 sec) c_27_bP.inp - OK ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.24 sec) c_27_CaCl2.inp - OK ( 0.07 sec) c_27_CaTiO3.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sym-2 (164 of 265) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-15 (176 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.26 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.13 sec) c_32_bcc.inp - OK ( 0.09 sec) c_32_bcristobalite.inp - OK ( 0.21 sec) c_32_Ca33Ge.inp - OK ( 0.22 sec) c_32_Ca7Ge.inp - OK ( 0.34 sec) c_32_causterite.inp - OK ( 0.19 sec) c_32_cferrite.inp - OK ( 0.72 sec) c_32_Cr23C6.inp - OK ( 0.47 sec) c_32_Cr3Si.inp - OK ( 0.10 sec) c_32_CsCl.inp - OK ( 0.10 sec) c_32_Cu2Mg.inp - OK ( 0.20 sec) c_32_Cu3Au.inp - OK ( 0.08 sec) c_32_diamond.inp - OK ( 0.17 sec) c_32_F3W3C.inp - OK ( 0.37 sec) c_32_fcc.inp - OK ( 0.12 sec) c_32_ferrite.inp - OK ( 0.15 sec) c_32_fluorite.inp - OK ( 0.26 sec) c_32_Ga4Ni3.inp - OK ( 0.30 sec) c_32_hausterite.inp - OK ( 0.21 sec) c_32_Heusler.inp - OK ( 0.35 sec) c_32_hferrite16.inp - OK ( 0.11 sec) c_32_hferrite54.inp - OK ( 0.23 sec) c_32_La2O3.inp - OK ( 0.15 sec) c_32_NaCl.inp - OK ( 0.24 sec) c_32_NbO.inp - OK ( 0.08 sec) c_32_NiTi2.inp - OK ( 0.28 sec) c_32_Pt3O4.inp - OK ( 0.11 sec) c_32_Sb2Tl7.inp - OK ( 0.16 sec) c_32_Si34.inp - OK ( 0.34 sec) c_32_Si46.inp - OK ( 0.24 sec) c_32_spinel.inp - OK ( 0.28 sec) c_32_UB12.inp - OK ( 0.20 sec) c_3_Te.inp - OK ( 0.05 sec) c_4_PbZrO3.inp - OK ( 0.08 sec) c_5_AgAuTe4.inp - OK ( 0.08 sec) c_5_AlCl3.inp - OK ( 0.08 sec) c_5_AsCu3S4.inp - OK ( 0.09 sec) c_5_aSe.inp - OK ( 0.16 sec) c_5_AsGa.inp - OK ( 0.07 sec) c_5_AsK3S4.inp - OK ( 0.15 sec) c_5_Au5Mn2.inp - OK ( 0.08 sec) c_5_AuTe2.inp - OK ( 0.12 sec) c_5_B2Pd5.inp - OK ( 0.09 sec) c_5_bSe.inp - OK ( 0.10 sec) c_5_CdTe.inp - OK ( 0.04 sec) c_5_CeNiC2.inp - OK ( 0.05 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.12 sec) c_5_GeS2.inp - OK ( 0.09 sec) c_5_HgBr2.inp - OK ( 0.05 sec) c_5_KClO3.inp - OK ( 0.05 sec) c_5_NiTi.inp - OK ( 0.08 sec) c_5_O2.inp - OK ( 0.07 sec) c_5_P84.inp - OK ( 0.47 sec) c_5_PdSn2.inp - OK ( 0.08 sec) c_5_Pu.inp - OK ( 0.09 sec) c_5_ZrO2.inp - OK ( 0.07 sec) c_7_AgZn.inp - OK ( 0.07 sec) c_7_BiI3.inp - OK ( 0.06 sec) c_7_cubane.inp - OK ( 0.09 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.15 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sym-4 (163 of 265) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hybrid-2 (177 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/LIBTEST test_01.inp - OK ( 7.97 sec) test_02.inp - OK ( 1.72 sec) test_pw.inp - OK ( 0.30 sec) test_pw_02.inp - OK ( 0.07 sec) test_pw_03.inp - OK ( 0.03 sec) test_pw_04.inp - OK ( 1.90 sec) test_pw_05.inp - OK ( 0.04 sec) test_cp_fm_gemm_01.inp - OK ( 1.66 sec) test_cp_fm_gemm_02.inp - OK ( 1.28 sec) eig.inp - OK ( 0.04 sec) dbcsr_mm_blas.inp - OK ( 0.09 sec) dbcsr_multistack.inp - OK ( 0.22 sec) dbcsr_types.inp - OK ( 0.25 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.38 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.34 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.32 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.37 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.32 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.25 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.27 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.27 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.24 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.25 sec) dbcsr_io_1.inp - OK ( 0.09 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 5.20 sec) test_eri_mme_accuracy.inp - OK ( 2.46 sec) test_eri_mme_accuracy_longrange.inp - OK ( 2.60 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 2.56 sec) test_eri_mme_performance.inp - OK ( 3.71 sec) test_minimax.inp - OK ( 0.80 sec) test_shg_integrals_01.inp - OK ( 3.89 sec) test_shg_integrals_02.inp - OK ( 1.81 sec) grid_ref_backend_ortho.inp -21.04944231395059 OK ( 1.18 sec) grid_validate_ortho.inp -21.04944231395059 OK ( 1.29 sec) grid_ref_backend_nonortho.inp -18.04976254477317 OK ( 0.61 sec) grid_validate_nonortho.inp -18.04976254477317 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/LIBTEST (159 of 265) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dm-ls-scf-2 (178 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.07 sec) c_8_Fe2P.inp - OK ( 0.10 sec) c_8_gSe.inp - OK ( 0.05 sec) c_8_Ni3S2.inp - OK ( 0.07 sec) c_9_LiNbO3.inp - OK ( 0.10 sec) c_9_moissanite.inp - OK ( 0.09 sec) c_9_NiS.inp - OK ( 0.08 sec) c_s24_CrCl3.inp - OK ( 0.10 sec) G_C1.inp - OK ( 0.04 sec) G_C2h.inp - OK ( 0.06 sec) G_C2.inp - OK ( 0.03 sec) G_C2v.inp - OK ( 0.03 sec) G_C3h.inp - OK ( 0.06 sec) G_C3.inp - OK ( 0.06 sec) G_C3v.inp - OK ( 0.05 sec) G_C4h.inp - OK ( 0.06 sec) G_C4.inp - OK ( 0.08 sec) G_C4v.inp - OK ( 0.04 sec) G_C5h.inp - OK ( 0.06 sec) G_C5.inp - OK ( 0.04 sec) G_C5v.inp - OK ( 0.06 sec) G_C6h.inp - OK ( 0.06 sec) G_C6.inp - OK ( 0.05 sec) G_C6v.inp - OK ( 0.04 sec) G_C7h.inp - OK ( 0.07 sec) G_C7.inp - OK ( 0.07 sec) G_C7v.inp - OK ( 0.05 sec) G_C8h.inp - OK ( 0.04 sec) G_C8.inp - OK ( 0.04 sec) G_C8v.inp - OK ( 0.04 sec) G_Ci.inp - OK ( 0.04 sec) G_Cinfv.inp - OK ( 0.03 sec) G_Cs.inp - OK ( 0.03 sec) G_D2d.inp - OK ( 0.03 sec) G_D2h.inp - OK ( 0.04 sec) G_D2.inp - OK ( 0.04 sec) G_D3d.inp - OK ( 0.04 sec) G_D3h.inp - OK ( 0.06 sec) G_D3.inp - OK ( 0.06 sec) G_D4d.inp - OK ( 0.07 sec) G_D4h.inp - OK ( 0.04 sec) G_D4.inp - OK ( 0.05 sec) G_D5d.inp - OK ( 0.04 sec) G_D5h.inp - OK ( 0.07 sec) G_D5.inp - OK ( 0.06 sec) G_D6d.inp - OK ( 0.05 sec) G_D6h.inp - OK ( 0.05 sec) G_D6.inp - OK ( 0.06 sec) G_D7d.inp - OK ( 0.04 sec) G_D7h.inp - OK ( 0.05 sec) G_D7.inp - OK ( 0.05 sec) G_D8d.inp - OK ( 0.03 sec) G_D8h.inp - OK ( 0.03 sec) G_D8.inp - OK ( 0.03 sec) G_Dinfh.inp - OK ( 0.07 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.11 sec) G_Kh.inp - OK ( 0.06 sec) G_Oh.inp - OK ( 0.04 sec) G_O.inp - OK ( 0.04 sec) G_S4.inp - OK ( 0.07 sec) G_S6.inp - OK ( 0.04 sec) G_S8.inp - OK ( 0.06 sec) G_Td.inp - OK ( 0.05 sec) G_Th.inp - OK ( 0.06 sec) G_T.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sym-5 (166 of 265) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-4-2 (179 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599902510805 OK ( 13.52 sec) 2H2O_dpa_2.inp -34.38595011379988 OK ( 14.01 sec) 2H2O_dpa_3.inp -34.38555815851108 OK ( 14.63 sec) 2H2O_dpa_4.inp -34.32111649977300 OK ( 13.38 sec) 2H2O_dpa_5.inp -34.38555811197450 OK ( 20.90 sec) 2H2O_dpa_6.inp -34.32111651913402 OK ( 20.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-lrigpw-2 (151 of 265) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/DFTB/regtest-nonscc (180 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287972 OK ( 9.60 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287971 OK ( 9.65 sec) CH3-BP-NONE.inp -7.36784986947975 OK ( 9.48 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172733 OK ( 11.21 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702646 OK ( 9.15 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348352 OK ( 16.40 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 7.96 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-admm-1 (162 of 265) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-2 (181 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gapw-3 CO.inp -113.27555193628893 OK ( 8.17 sec) CO_xastpxhh.inp -103.60211898341198 OK ( 23.29 sec) CO_xastpval.inp -113.27555193676130 OK ( 1.45 sec) CO_xastpxhh_loclist.inp -89.94440214383991 OK ( 5.04 sec) CO_xes_core1homo0.inp -112.77416154443719 OK ( 11.11 sec) CO_xes_core0.5.inp -103.51266887220314 OK ( 21.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gapw-3 (165 of 265) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest-4 (182 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.10 sec) c_10_Al3Ni2.inp - OK ( 0.10 sec) c_10_aSm.inp - OK ( 0.05 sec) c_10_BaPtSb.inp - OK ( 0.07 sec) c_10_bB.inp - OK ( 0.61 sec) c_10_Bi2Te3.inp - OK ( 0.06 sec) c_10_bO2.inp - OK ( 0.04 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.06 sec) c_10_Fe7W6.inp - OK ( 0.14 sec) c_10_H3Ho.inp - OK ( 0.16 sec) c_10_hgraphite.inp - OK ( 0.09 sec) c_10_LiNbO3.inp - OK ( 0.11 sec) c_10_Mo2B5.inp - OK ( 0.09 sec) c_10_omega.inp - OK ( 0.05 sec) c_10_WC.inp - OK ( 0.08 sec) c_12_Al2CdS4.inp - OK ( 0.09 sec) c_12_BPO4.inp - OK ( 0.06 sec) c_13_MoNi4.inp - OK ( 0.09 sec) c_13_PdS.inp - OK ( 0.08 sec) c_13_Te4Ti5.inp - OK ( 0.09 sec) c_14_cristaobalite.inp - OK ( 0.11 sec) c_14_keatite.inp - OK ( 0.15 sec) c_14_ST12.inp - OK ( 0.07 sec) c_15_BaS3.inp - OK ( 0.09 sec) c_15_chalcopyrite.inp - OK ( 0.09 sec) c_15_PZT.inp - OK ( 0.09 sec) c_15_stannite.inp - OK ( 0.08 sec) c_17_Al2Cu.inp - OK ( 0.08 sec) c_17_Al3Ti.inp - OK ( 0.07 sec) c_17_Al3Zr.inp - OK ( 0.11 sec) c_17_Al4Ba.inp - OK ( 0.07 sec) c_17_anatase.inp - OK ( 0.10 sec) c_17_aPa.inp - OK ( 0.06 sec) c_17_AsCuSiZr.inp - OK ( 0.07 sec) c_17_AuCu.inp - OK ( 0.06 sec) c_17_B50.inp - OK ( 0.31 sec) c_17_bBeO.inp - OK ( 0.09 sec) c_17_BCT5Si.inp - OK ( 0.06 sec) c_17_bNp.inp - OK ( 0.06 sec) c_17_bSn.inp - OK ( 0.08 sec) c_17_bU.inp - OK ( 0.11 sec) c_17_Cu2Sb.inp - OK ( 0.09 sec) c_17_CuTi3.inp - OK ( 0.05 sec) c_17_Ga2Hf.inp - OK ( 0.09 sec) c_17_gCuTi.inp - OK ( 0.10 sec) c_17_HoCoGa5.inp - OK ( 0.06 sec) c_17_In2S3.inp - OK ( 0.15 sec) c_17_In.inp - OK ( 0.09 sec) c_17_Ir3Si.inp - OK ( 0.08 sec) c_17_Mn12Th.inp - OK ( 0.10 sec) c_17_Mn3O4.inp - OK ( 0.12 sec) c_17_MoB.inp - OK ( 0.07 sec) c_17_MoSi2.inp - OK ( 0.09 sec) c_17_N2.inp - OK ( 0.07 sec) c_17_NbNi8.inp - OK ( 0.10 sec) c_17_NbP.inp - OK ( 0.09 sec) c_17_PbO.inp - OK ( 0.05 sec) c_17_PPr4.inp - OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sym-1 (169 of 265) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nmr-5 (183 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615062 OK ( 2.99 sec) HeH-cdft-newton-fd1.inp -2.432124885653704 OK ( 10.51 sec) HeH-cdft-md-newton-1-1.inp -2.438122049202005 OK ( 6.00 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661488418 OK ( 6.29 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661488418 OK ( 6.42 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301866 OK ( 8.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-4-3 (171 of 265) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-shell-pol (184 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137084518 OK ( 7.97 sec) si8_lsd_broy_wc_list.inp 992.1693046274 OK ( 8.08 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824357 OK ( 8.02 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 7.97 sec) c8_kerker.inp -44.11857062837842 OK ( 1.77 sec) c8_pmix.inp -43.56688833744339 OK ( 1.80 sec) c8_pmix_gapw.inp -41.11266625407829 OK ( 3.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-6-3 (175 of 265) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-stress (185 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.39 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.40 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.35 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.40 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.41 sec) ethene.inp 0.300193181240E-02 OK ( 0.50 sec) butane.inp 0.465913117368E-01 OK ( 1.76 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.74 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.63 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 1.02 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.62 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.47 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.48 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.52 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.44 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.25 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.54 sec) h2po4.inp -0.793833783008E+01 OK ( 0.73 sec) multi_psf.inp -0.379512460146E+01 OK ( 2.80 sec) multi_frag.inp -0.417322869047E+01 OK ( 7.07 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.00 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.30 sec) water_intern.inp 0.326709021725E-02 OK ( 0.14 sec) argon_msst.inp 0.400621469680E+03 OK ( 0.27 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.27 sec) h2.inp 0.0031286159 OK ( 0.03 sec) h2_parse.inp 0.0031286159 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-1-2 (172 of 265) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hirshfeld (186 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.55 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.87 sec) H+.inp 0.016349647995117 OK ( 0.56 sec) ef.inp 0.000237442973528 OK ( 0.06 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.35 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.13 sec) multipole_charge.inp -15.287642442896628 OK ( 0.07 sec) multipole_charge_check.inp -15.287641646632403 OK ( 0.06 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.04 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.05 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.04 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.04 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.05 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.05 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.05 sec) multipole_zero.inp 0.113890035603410 OK ( 0.06 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.63 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 2.45 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.65 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 4.50 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 2.01 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 1.91 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 4.33 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104731 OK ( 6.89 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.38 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.19 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-1-3 (173 of 265) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-image (187 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581170 OK ( 3.47 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728264 OK ( 5.37 sec) CH3-hybrid-handh-lsd.inp -39.50416074421332 OK ( 5.04 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535526 OK ( 5.20 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303178 OK ( 5.12 sec) NE-hybrid-HSE03-lda.inp -128.91384797313987 OK ( 4.99 sec) NE-hybrid-HSE06-lda.inp -128.80112152310465 OK ( 4.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hybrid-2 (177 of 265) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/NEB/regtest-4 (188 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733577341145 OK ( 11.23 sec) test_pexsi.inp -103.006481136742082 OK ( 8.10 sec) test_entropic_pexsi.inp -31.161826985037742 OK ( 20.41 sec) rho_mixing_pexsi.inp -43.839713739186834 OK ( 35.98 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-pexsi (168 of 265) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-meta (189 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 2.07 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 3.19 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 2.37 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 2.05 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 2.08 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 2.32 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.13 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 2.13 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.88 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 3.20 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 4.45 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 4.31 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 4.14 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 2.07 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468406 OK ( 7.13 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-rtp-2 (174 of 265) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mp2-2 (190 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615062 OK ( 2.88 sec) HeH-cdft-newton-fd1backward.inp -2.80099141221211 OK ( 2.83 sec) HeH-cdft-newton-fd2.inp -2.71320096233357 OK ( 3.58 sec) HeH-cdft-newton-fd1central.inp -2.76357592458645 OK ( 3.57 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852832314463 OK ( 9.68 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516505 OK ( 2.12 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831989952 OK ( 11.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-4-2 (179 of 265) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ot-refine-2 (191 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977748 OK ( 0.75 sec) ace_ala_nme_pm6_01.inp -67.527159993652504 OK ( 2.67 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 2.88 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 2.92 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 1.90 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 1.98 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 2.03 sec) ace_ala_nme_pm6_07.inp -67.527159822622934 OK ( 2.68 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 2.91 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 2.87 sec) ace_ala_nme_pm6_10.inp -67.527164714465016 OK ( 1.91 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 2.02 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 2.01 sec) H2O-32-dftb-trs4.inp -32.574186126112373 OK ( 0.56 sec) H2O-32-dftb-ls-5.inp -65.156508922081997 OK ( 0.79 sec) H2O-32-dftb-ls-6.inp -65.156509160977748 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dm-ls-scf-2 (178 of 265) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-2-1 (192 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 7.92 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 8.26 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 9.43 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 8.84 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 15.93 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005379631 OK ( 8.95 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644237931 OK ( 8.12 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 19.70 sec) G0W0_OH_PBE.inp 11.80 OK ( 14.33 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 5.18 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 14.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gw-cubic (154 of 265) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dft-vdw-corr-1 (193 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.15 sec) ch2o-2.inp -5.82159061359820 OK ( 0.25 sec) ch2o-3.inp -5.81373413468792 OK ( 0.28 sec) ch2o-r.inp -5.81373413468792 OK ( 0.27 sec) h2-1.inp -0.70875565358819 OK ( 0.12 sec) h2-2.inp -0.70875565358819 OK ( 0.07 sec) h2-3.inp -0.70875565358819 OK ( 0.07 sec) h2-4.inp -0.71042952969307 OK ( 0.27 sec) h2o-32_1.inp -131.08636939008781 OK ( 1.18 sec) h2o-32_2.inp -131.07999691054349 OK ( 1.20 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.77 sec) h2o-32_4.inp -131.07520911521178 OK ( 5.11 sec) MoS.inp -2.99616182900092 OK ( 0.41 sec) n2.inp -4.86560729572790 OK ( 1.61 sec) s2.inp -4.83731808711857 OK ( 0.53 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.16 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.41 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 1.23 sec) co2_1.inp -8.55586246566686 OK ( 0.14 sec) co2_2.inp -8.55586246566686 OK ( 0.12 sec) co2_3.inp -8.55586246566686 OK ( 0.12 sec) si_kp1.inp -10.06358203475393 OK ( 2.04 sec) si_kp2.inp - OK ( 11.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/DFTB/regtest-nonscc (180 of 265) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/DFTB/regtest (194 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429570143 OK ( 18.43 sec) input_shell.inp -178.836492433078092 OK ( 18.51 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-shell-pol (184 of 265) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/xTB/regtest (195 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.39 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.49 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.43 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.16 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.18 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.20 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.20 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.17 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.39 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.16 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.57 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.16 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.17 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.37 sec) water_IPBV.inp -0.774426618559E+01 OK ( 0.88 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 0.73 sec) sod.inp 0.119421504330E+02 OK ( 0.45 sec) sod2.inp 0.119421504330E+02 OK ( 0.45 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.32 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.35 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.74 sec) H2O-ST_debug.inp 0.0000019781 OK ( 4.81 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.52 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.50 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 5.03 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 5.00 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-2 (181 of 265) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-9 (196 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 4.84 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 4.75 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 3.11 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 12.00 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 11.68 sec) o2-gapw-uks-4.inp 0.766189E+03 OK ( 7.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nmr-5 (183 of 265) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-gapw (197 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest-4 4ring1.inp -596.99320472938962 OK ( 4.75 sec) 4ring2.inp -596.99253708764297 OK ( 4.64 sec) 5ring1.inp -747.21035426293304 OK ( 4.28 sec) 5ring2.inp -747.21035426293247 OK ( 4.36 sec) 5ring3.inp -747.20965558442686 OK ( 4.40 sec) 6ring1.inp -896.90110401255595 OK ( 4.15 sec) 6ring2.inp -896.90118006226896 OK ( 4.18 sec) 6ring3.inp -896.90058084917496 OK ( 4.17 sec) 6ring4.inp -896.90057395775955 OK ( 4.02 sec) 6ring5.inp -896.90289451062029 OK ( 4.13 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest-4 (182 of 265) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-4-1 (198 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260921 OK ( 2.87 sec) 2gly_IT-NEB-CV.inp -1.78745287537804 OK ( 5.59 sec) 2gly_IT-NEB-CV-res.inp -1.79824935493042 OK ( 2.20 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294882041 OK ( 7.05 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84464286960116 OK ( 6.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/NEB/regtest-4 (188 of 265) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-4 (199 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 0.62 sec) htest_2.inp -17.14603641519601 OK ( 0.68 sec) htest_3.inp -17.14603641519601 OK ( 0.76 sec) htest_4.inp -17.14603641519601 OK ( 0.70 sec) htest_5.inp -17.14603641519601 OK ( 0.68 sec) htest_6.inp -17.14603641519601 OK ( 0.96 sec) htest_7.inp -17.13771713041179 OK ( 0.95 sec) htest_8.inp -17.13771713041179 OK ( 0.99 sec) htest_9.inp -17.13771713041179 OK ( 1.22 sec) hlsd_1.inp -16.81101156813314 OK ( 1.22 sec) hlsd_2.inp -16.81101156813314 OK ( 1.73 sec) hlsd_3.inp -16.81101156813314 OK ( 1.21 sec) hlsd_4.inp -16.81101156813314 OK ( 1.21 sec) hlsd_5.inp -16.81101156813314 OK ( 1.53 sec) hlsd_6.inp -16.80070757658133 OK ( 1.71 sec) hlsd_7.inp -16.80070757658133 OK ( 1.67 sec) hlsd_8.inp -16.80070757658133 OK ( 2.18 sec) hlsd_9.inp -16.80070757658133 OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hirshfeld (186 of 265) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/TMC/regtest (200 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669214 OK ( 0.52 sec) h2o_ot_chol_diis_1.inp -17.13847256795213 OK ( 0.63 sec) h2o_ot_lwdn_1.inp -17.09607220197869 OK ( 0.57 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.65 sec) o2_ot_chol_1.inp -31.70785812512971 OK ( 0.72 sec) o2_ot_chol_diis_1.inp -31.82229826058682 OK ( 0.82 sec) o2_ot_lwdn_1.inp -31.70373819277846 OK ( 0.77 sec) o2_ot_lwdn_diis_1.inp -31.81621403029155 OK ( 0.86 sec) h2o_ot_precond_2.inp -15.99989407904090 OK ( 0.28 sec) h2o_ot_precond_3.inp -15.99989407904090 OK ( 0.30 sec) h2o_ot_precond_5.inp -15.99918948167222 OK ( 0.31 sec) h2o_ot_precond_6.inp -15.99918948167222 OK ( 0.29 sec) h2o_ot_precond_7.inp -15.97103079420190 OK ( 0.31 sec) h2o_ot_precond_8.inp -15.97103079420190 OK ( 0.29 sec) h2o_ot_precond_10.inp -16.03148125390910 OK ( 0.31 sec) h2o_ot_precond_11.inp -16.03148125390910 OK ( 0.32 sec) no_ot_precond_2.inp -24.42342773822932 OK ( 0.40 sec) no_ot_precond_3.inp -24.42342773822932 OK ( 0.40 sec) no_ot_precond_5.inp -24.52785846600641 OK ( 0.44 sec) no_ot_precond_6.inp -24.52785846600641 OK ( 0.43 sec) no_ot_precond_7.inp -24.50843741735972 OK ( 0.47 sec) no_ot_precond_8.inp -24.50843741735972 OK ( 0.49 sec) no_ot_precond_10.inp -24.51330398781535 OK ( 0.46 sec) no_ot_precond_11.inp -24.51330398781535 OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ot-refine-2 (191 of 265) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-1-1 (201 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976295 OK ( 7.05 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976296 OK ( 7.60 sec) Cu-H2-qmmm-image-2.inp -1.15440438005073 OK ( 6.97 sec) Cu-H2-qmmm-image-3.inp -1.11673069976314 OK ( 11.33 sec) Cu-H2-qmmm-image-4.inp -1.11520145054557 OK ( 2.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-image (187 of 265) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-chi-1 (202 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 29.10 sec) acid_water_meta.inp -79.84585655596989 OK ( 6.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-meta (189 of 265) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-14 (203 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 8.78 sec) H2-vib_tc.inp -5.75138548 OK ( 8.59 sec) H2O-2.inp -17.14619644944913 OK ( 1.49 sec) H2O-3.inp -17.14553123442895 OK ( 1.61 sec) H2O-4.inp -17.14677584577025 OK ( 1.60 sec) ZrO.inp -62.20520122490140 OK ( 1.02 sec) Ar-12.inp -21.04251999575905 OK ( 1.50 sec) Ar-13.inp -21.12624107439708 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-2-1 (192 of 265) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-10 (204 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612490447 OK ( 18.29 sec) H2O-02.inp -17.157097357548071 OK ( 16.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mp2-2 (190 of 265) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ot-refine (205 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.68 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.64 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.70 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.75 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.73 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.69 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.76 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.68 sec) fixed_points.inp 17.200199874623529 OK ( 0.05 sec) mtd_test0.inp -0.752844452884E-02 OK ( 13.31 sec) mtd_test0_hill.inp -0.827793953458E-02 OK ( 13.23 sec) mtd_test0_cuthill.inp -0.876148634947E-02 OK ( 13.43 sec) mtd_test0_hillslow.inp -0.975271933340E-02 OK ( 13.71 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 13.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-15 (176 of 265) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-1 (206 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.19 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.19 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.17 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.21 sec) epc_1.inp -4.07357205844602 OK ( 0.28 sec) epc_2.inp -4.07355023693330 OK ( 0.21 sec) epc_3.inp -4.10500910796087 OK ( 0.24 sec) epc_4.inp -4.07358020377115 OK ( 0.30 sec) fdeb_1.inp - OK ( 2.44 sec) fdeb_2.inp - OK ( 2.49 sec) fdeb_3.inp - OK ( 2.19 sec) fdeb_4.inp - OK ( 2.90 sec) fdeb_5.inp - OK ( 2.36 sec) fdeb_6.inp - OK ( 2.79 sec) fdeb_7.inp - OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/DFTB/regtest (194 of 265) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/SE/regtest_2 (207 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113285 OK ( 4.59 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.43 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.13 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.16 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.84 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.63 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.29 sec) dftd3_t3.inp -0.00021588485204 OK ( 1.02 sec) dftd3src1.inp -0.02610167828267 OK ( 5.51 sec) dftd3src2.inp -0.01190472610032 OK ( 13.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dft-vdw-corr-1 (193 of 265) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mp2-1 (208 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.03 sec) TMC_1pot_H2ONH4.inp 0.20328768924022134 OK ( 0.17 sec) TMC_prot_reorder.inp 4.7761910846989535 OK ( 1.87 sec) TMC_atom_swap_test.inp 0.84895905876093902 OK ( 0.37 sec) TMC_PT.inp 0.55029051152245467 OK ( 0.24 sec) TMC_NPT.inp 4.4183527090890706 OK ( 0.69 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 1.74 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 1.52 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 1.12 sec) TMC_sub_box.inp - OK ( 1.53 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.14 sec) TMC_test_restart_1.inp 0.55218050338752245 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/TMC/regtest (200 of 265) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gapw-2 (209 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615062 OK ( 2.87 sec) HeH-cdft-secant.inp -2.43380161366968 OK ( 4.22 sec) HeH-cdft-broyden-bt1.inp -2.43247404298173 OK ( 6.94 sec) HeH-cdft-broyden-bt2.inp -2.43226496743104 OK ( 6.66 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788181228 OK ( 4.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-4-1 (198 of 265) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-2-erf (210 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 3.97 sec) crys_per_qmmm_anal.inp -0.03306937253986 OK ( 3.95 sec) crys_per_qmmm_spln.inp -0.03306936689277 OK ( 4.14 sec) crys_per_qmmm_none.inp -0.08375440741159 OK ( 2.20 sec) acn-qmmm-re.inp -14.78512402427888 OK ( 1.38 sec) acn-conn-1.inp -291.98859131190136 OK ( 5.00 sec) wat_nacl.inp -16.691503876247431 OK ( 3.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-4 (199 of 265) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-md-lgvregion (211 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432163E-02 OK ( 4.49 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 6.59 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 6.04 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 11.25 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 4.89 sec) SiC-stress-tpss.inp 1.331451E+00 OK ( 27.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-stress (185 of 265) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-2-swave (212 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.34 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.32 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.36 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.33 sec) epc_1.inp -5.77019903377017 OK ( 0.39 sec) epc_2.inp -5.77017237051011 OK ( 0.33 sec) epc_3.inp -5.77019903377017 OK ( 0.36 sec) epc_4.inp -5.77021119370205 OK ( 0.43 sec) fdeb_1.inp - OK ( 2.60 sec) fdeb_2.inp - OK ( 2.51 sec) fdeb_3.inp - OK ( 2.43 sec) fdeb_4.inp - OK ( 2.91 sec) fdeb_5.inp - OK ( 2.36 sec) fdeb_6.inp - OK ( 2.91 sec) fdeb_7.inp - OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/xTB/regtest (195 of 265) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-8 (213 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728869 OK ( 4.80 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 4.67 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475107 OK ( 15.30 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 8.14 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-gapw (197 of 265) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-2 (214 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 1.24 sec) h2o_ot_refine_2.inp -17.09533893327904 OK ( 1.23 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 1.42 sec) h2o_ot_refine_diis_2.inp -17.13286784415028 OK ( 1.41 sec) o2_ot_refine_1.inp -31.50322326962598 OK ( 2.07 sec) o2_ot_refine_2.inp -31.29867256671332 OK ( 1.97 sec) o2_ot_refine_diis_1.inp -31.68975974949755 OK ( 2.50 sec) o2_ot_refine_diis_2.inp -31.26277230138908 OK ( 2.35 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 2.09 sec) o2_ot_refine_roks.inp -31.23722653728787 OK ( 2.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ot-refine (205 of 265) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-almo-eda (215 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.37 sec) pot_input.inp 0.427871243040E-01 OK ( 0.12 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.15 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.15 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.15 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.14 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.15 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.12 sec) gmax.inp -0.108299222629E+01 OK ( 0.19 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.21 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.74 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.77 sec) argon.inp -0.211229963864E+00 OK ( 1.47 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.53 sec) water_1.inp 0.374760458659E-02 OK ( 1.93 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.34 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.30 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.27 sec) water_2.inp 0.268336530288E-02 OK ( 1.85 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-1-1 (201 of 265) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-gauss (216 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.59 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.72 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.59 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.81 sec) argon-gle_r.inp -0.170320310332E+00 OK ( 1.81 sec) water_mm3.inp 0.003534941656640 OK ( 0.03 sec) lamol.inp 0.808816509404E+00 OK ( 2.44 sec) imp_test_11.inp 0.804574647188983 OK ( 0.06 sec) imp_test_12.inp 0.804574647188983 OK ( 0.16 sec) imp_test_21.inp 0.804574647188983 OK ( 0.04 sec) imp_test_22.inp 0.804574647188983 OK ( 0.03 sec) opbend_test.inp 3.691532536434223 OK ( 0.05 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.07 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.07 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.05 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.04 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.06 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.07 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.07 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.05 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.06 sec) ignore.inp -0.911636536623E-06 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-14 (203 of 265) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest-3-3 (217 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566768 OK ( 25.80 sec) C2H4_GRRM.inp -13.92453880694743 OK ( 0.56 sec) h2o_GRRM.inp 1465.664690 OK ( 3.65 sec) C2H4_frozen_GRRM.inp -13.92453880694743 OK ( 0.57 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 2.48 sec) C2H4_SCINE.inp -13.13721155240707 OK ( 0.93 sec) h2o_SCINE.inp 1465.664690 OK ( 3.57 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gpw-9 (196 of 265) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-epr-2 (218 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 4.29 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 4.28 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 10.24 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 10.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-chi-1 (202 of 265) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ot-1-vib (219 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235008203 OK ( 9.13 sec) Li.inp -7.442887463667492 OK ( 15.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mp2-1 (208 of 265) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-elpa-qr (220 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668621 OK ( 3.50 sec) water-cdft-1.inp 7.980507208154 OK ( 0.74 sec) water-cdft-2.inp 7.980507208154 OK ( 0.78 sec) water-cdft-3.inp 7.980507208154 OK ( 0.72 sec) water-cdft-4.inp 7.980507208154 OK ( 0.71 sec) water-cdft-5.inp 7.980507208154 OK ( 0.70 sec) water-cdft-6.inp 7.980507208154 OK ( 0.75 sec) water-cdft-9.inp 9.993315307080 OK ( 10.96 sec) water-cdft-7.inp 7.895327942825 OK ( 0.67 sec) water-cdft-8.inp 7.980463707323 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-1 (206 of 265) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-all-electron (221 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.34 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.38 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.32 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.36 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.37 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.38 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.24 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.26 sec) nh3-meta-2.inp 0.646119453310E-02 OK ( 1.24 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.26 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 2.29 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 2.82 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 2.89 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.39 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 1.40 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 1.37 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-10 (204 of 265) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hybrid-1 (222 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.45 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.68 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.81 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.60 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.06 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.63 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.25 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.63 sec) Si_tersoff_qmmm.inp -3418.06809308966194 OK ( 8.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/SE/regtest_2 (207 of 265) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/FARMING/regtest-1 (223 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 2.31 sec) NO2-ROKS.inp -203.77833570926907 OK ( 5.99 sec) C-levelshift.inp -37.44694658478046 OK ( 2.58 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 7.70 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-gapw-2 (209 of 265) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/TMC/regtest_ana_post_proc (224 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.39 sec) G87_2.inp -0.145433971013E+01 OK ( 3.42 sec) G96.inp -0.136974966200E+01 OK ( 3.37 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.41 sec) water.inp -0.217671791224E-04 OK ( 2.14 sec) water_vel.inp 0.326955141886E-03 OK ( 1.97 sec) water_2.inp 0.210987116850E-02 OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-8 (213 of 265) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/FE/regtest-1 (225 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029768 OK ( 2.34 sec) langevin_regions-2.inp -34.29678091854905 OK ( 2.44 sec) langevin_regions-3.inp -34.28350497029768 OK ( 2.35 sec) langevin_regions-4.inp -34.28727330165569 OK ( 2.37 sec) langevin_regions-5.inp -34.36743843099309 OK ( 3.60 sec) langevin_regions-6.inp -34.36335813031052 OK ( 3.60 sec) langevin_regions-7.inp -34.37404120268091 OK ( 3.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-md-lgvregion (211 of 265) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-9 (226 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073054601 OK ( 20.52 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-almo-eda (215 of 265) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ot-refine-3 (227 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615062 OK ( 2.83 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.77 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.76 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.60 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.68 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.63 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.69 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.77 sec) HeH-cdft-5.inp 0.1451730892980 OK ( 1.51 sec) HeH-cdft-6.inp 0.1451730892980 OK ( 1.54 sec) HeH-cdft-7.inp 0.1451730892980 OK ( 1.50 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.58 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-2 (214 of 265) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-11 (228 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.56 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.12 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.15 sec) TMC_ana_dip_cl.inp - OK ( 0.13 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.13 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.20 sec) TMC_ana_extend_trajectory.inp - OK ( 0.56 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/TMC/regtest_ana_post_proc (224 of 265) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-as (229 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088632 OK ( 3.49 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104203 OK ( 3.47 sec) H2O-hybrid-pbe0.inp -76.31995335312705 OK ( 3.48 sec) H2O-hybrid-b3lyp.inp -76.37338940401879 OK ( 3.37 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hybrid-1 (222 of 265) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-rtp-1 (230 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.02 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.03 sec) gss-gss.inp -0.141427140569007 OK ( 0.04 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.05 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.02 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.02 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.05 sec) pnt-gss.inp -0.191065289715061 OK ( 0.02 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.04 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.02 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.03 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.04 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.02 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.04 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.02 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.04 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.03 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.04 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.04 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.02 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.03 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.04 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.03 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.04 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-gauss (216 of 265) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-13 (231 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.49 sec) farming-2.inp - OK ( 1.54 sec) farming-3.inp - OK ( 0.95 sec) farming-4.inp - OK ( 1.51 sec) farming-5.inp - OK ( 1.98 sec) farming-6.inp - OK ( 0.74 sec) farming-7.inp - OK ( 1.65 sec) farming-8.inp - OK ( 1.62 sec) farming-9.inp - OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/FARMING/regtest-1 (223 of 265) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nmr-3 (232 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 3.65 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 4.72 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 11.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-all-electron (221 of 265) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/NEB/regtest-2 (233 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519605 OK ( 7.74 sec) si128-elpa-qr.inp 0.24150048519604 OK ( 7.67 sec) si128-elpa-qr-unsafe.inp 0.24150048519605 OK ( 7.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-elpa-qr (220 of 265) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-3-1 (234 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 14.29 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 5.06 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 7.16 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-epr-2 (218 of 265) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mom-1 (235 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881088 OK ( 4.04 sec) wfn_ex2.inp -636.12635360967431 OK ( 3.83 sec) wfn_ex3.inp -636.12635356502938 OK ( 4.25 sec) wfn_ex4.inp -636.12635359100341 OK ( 4.60 sec) H2O-4.inp -636.04298707893372 OK ( 6.86 sec) LiH.inp 1.045281E+01 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest-3-3 (217 of 265) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/NEB/regtest-1 (236 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 4.40 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.50 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/FE/regtest-1 (225 of 265) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-pao-3 (237 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.61 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.39 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.36 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.61 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.54 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.39 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.66 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.41 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.34 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.42 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.39 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.42 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-9 (226 of 265) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/optimize_input/regtest-1 (238 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.36 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.38 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.39 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.35 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.41 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.34 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.40 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.37 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.39 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.39 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-11 (228 of 265) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-spin-spin-1 (239 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 6.24 sec) check_ex_14.inp 0.005020140884419 OK ( 0.10 sec) test_ex_14.inp 0.005020140884419 OK ( 0.10 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.12 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.04 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.02 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.03 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.03 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-13 (231 of 265) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-properties/resp (240 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-as h2o.inp -17.12434837130649 OK ( 2.79 sec) be.inp -14.49107600944466 OK ( 11.96 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-as (229 of 265) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nmr-2 (241 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683761 OK ( 0.84 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683762 OK ( 0.93 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232659 OK ( 1.41 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232659 OK ( 1.46 sec) h2o_ot_refine_3.inp -17.08884672065211 OK ( 0.61 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.56 sec) o2_ot_refine_3.inp -31.60858514413142 OK ( 0.86 sec) o2_ot_refine_4.inp -31.58768162895719 OK ( 0.78 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.30 sec) h2o_ot_precond_2.inp -16.06790080254976 OK ( 0.30 sec) h2o_ot_precond_3.inp -16.02559849783372 OK ( 0.32 sec) h2o_ot_precond_4.inp -15.85782186391535 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ot-refine-3 (227 of 265) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest-3-1 (242 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604437 OK ( 1.81 sec) 2gly_DIIS-NEB.inp -2.62726002520184 OK ( 1.64 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 1.26 sec) 2gly_DIIS-SD-2.inp -1.06490775790866 OK ( 1.64 sec) 2gly_DIIS-DNEB.inp -1.91989337360982 OK ( 1.63 sec) 2gly_DIIS-SM.inp 1.75820641299369 OK ( 1.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/NEB/regtest-2 (233 of 265) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.15 sec) driver.inp 0.1072347063760515E+03 OK ( 0.64 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 1.14 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/optimize_input/regtest-1 (238 of 265) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-field (243 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/FE/regtest-3 (244 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775511 OK ( 1.65 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.67 sec) 2gly_EB-NEB.inp 49.32408422891449 OK ( 1.55 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/NEB/regtest-1 (236 of 265) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564980 OK ( 3.00 sec) H2plus-rtp-1.inp -0.52809706564980 OK ( 1.27 sec) H2-rtp.inp -0.90223968349591 OK ( 2.01 sec) H2-emd.inp -0.902240019418E+00 OK ( 2.54 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.81 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 3.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-rtp-1 (230 of 265) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-optbas (245 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-elpa (246 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153342 OK ( 1.29 sec) He_pao_initguess_exp.inp -2.888972913350784 OK ( 0.69 sec) He_pao_initguess_fock.inp -2.888972913350784 OK ( 0.75 sec) He_pao_initguess_rotinv.inp -2.888972913350784 OK ( 0.75 sec) He_pao_initguess_gth.inp -2.888972913350784 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-pao-3 (237 of 265) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-linearscaling (247 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 7.80 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 4.40 sec) no-gapw-nics.inp 0.165144E+05 OK ( 2.97 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nmr-3 (232 of 265) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SWARM/regtest-glbopt-1 (248 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521129395 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408328613 OK ( 0.53 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429053 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743871 OK ( 0.53 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860732480 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723141 OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951300648 OK ( 0.50 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786989873 OK ( 0.53 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967973299 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135887319 OK ( 0.59 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144759367 OK ( 0.67 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635715764 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531197 OK ( 0.82 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103490553 OK ( 1.03 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616097 OK ( 1.65 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601244 OK ( 2.54 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462798298 OK ( 23.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-2-swave (212 of 265) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/TAMC/regtest (249 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-elpa H2O-6.inp -17.14603641519601 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-elpa (246 of 265) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS (250 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615062 OK ( 2.78 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 3.90 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 4.12 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573782 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-cdft-3-1 (234 of 265) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/NEB/regtest-3 (251 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-field efield.inp - OK ( 0.28 sec) dfield.inp - OK ( 0.15 sec) efield_md.inp 0.374760458659E-02 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-field (243 of 265) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-lsroks (252 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.49 sec) H-0.inp -0.319258384771667 OK ( 0.15 sec) H2-0.inp -0.993280881213762 OK ( 0.33 sec) H2.inp -0.037305167769230 OK ( 0.24 sec) H2O-MNDO.inp -12.913048351744973 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SE/regtest-3-1 (242 of 265) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-lrigpw (253 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418271 OK ( 1.42 sec) h2o_pbe_mom_s1.inp -16.95846444426296 OK ( 1.38 sec) h2o_pbe_mom_s2.inp -16.85959056543649 OK ( 1.52 sec) h2o_pbe_mom_s3.inp -16.81975343065702 OK ( 1.40 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 1.71 sec) h2o_pbe_mom_t2.inp -16.87080862224981 OK ( 1.35 sec) h2o_pbe_mom_t3.inp -16.82720533371020 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-mom-1 (235 of 265) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/FE/regtest-2 (254 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 2.96 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/FE/regtest-3 (244 of 265) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-fftw (255 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.68 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.49 sec) LJ10_mincrawl_1.inp -0.28422284E-01 OK ( 2.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/SWARM/regtest-glbopt-1 (248 of 265) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 1.03 sec) w3-filter.inp -51.14051793253513 OK ( 1.84 sec) w3-filter-2.inp -78.30555080313958 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-linearscaling (247 of 265) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.15 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 1.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/NEB/regtest-3 (251 of 265) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-quip (256 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/ATOM/regtest-libxc (257 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644795369 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061194751 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560860538 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633006 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229220 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696652391 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682583390 OK ( 0.53 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166177298 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069124780 OK ( 0.53 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474163767 OK ( 0.65 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554065 OK ( 0.63 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023092268 OK ( 0.90 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456137750 OK ( 1.66 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018772544 OK ( 7.92 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925145249 OK ( 7.70 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718380871 OK ( 8.43 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630216 OK ( 11.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-2-erf (210 of 265) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-plumed2 (258 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sto (259 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.66 sec) he2_bug_disp.inp 0.144732E+03 OK ( 2.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nmr-2 (241 of 265) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ri-laplace-mp2-cubic (260 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.78 sec) CH3OH_periodic.inp 2.456029 OK ( 0.71 sec) graphite.inp -1.073313 OK ( 2.95 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.76 sec) graphite_REPEAT.inp 0.006058 OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-properties/resp (240 of 265) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-quip (256 of 265) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dm-ls-scf-4 (261 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097603 OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QMMM/QS/regtest-lrigpw (253 of 265) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-almo-trustr (262 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nlmo (263 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-lsroks O2.inp -31.43642997434279 OK ( 3.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-lsroks (252 of 265) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/ATOM/regtest-libxc (257 of 265) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-plumed2 (258 of 265) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hfx-ri (264 of 265) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-gal19 (265 of 265) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 2.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/FE/regtest-2 (254 of 265) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 1.66 sec) ch4-gapw-issc-2.inp 0.1124132863261976E+01 OK ( 1.96 sec) no-gapw-issc-1.inp 0.2411285287400096E+03 OK ( 2.48 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.88 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 1.62 sec) he-polar-1.inp 0.136258E+02 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-spin-spin-1 (239 of 265) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983684 OK ( 2.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-fftw (255 of 265) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS C.inp -5.33863059845549 OK ( 7.66 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS (250 of 265) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/TAMC/regtest dimer.inp -31.336010776735037 OK ( 8.56 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/TAMC/regtest (249 of 265) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171474 OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/Fist/regtest-gal19 (265 of 265) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 2.63 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 2.79 sec) vib-mixed.inp 2160.693948 OK ( 7.52 sec) dip-mixed.inp -17.248506334912996 OK ( 1.93 sec) vib-int-mixed.inp 2284.489403 OK ( 32.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ot-1-vib (219 of 265) done in 53.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845309 OK ( 2.13 sec) opt-1.inp -.46916008E+03 OK ( 10.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-optbas (245 of 265) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sto H2O_t1.inp -75.65968909946601 OK ( 5.96 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-sto (259 of 265) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705911045 OK ( 1.12 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705911045 OK ( 1.14 sec) H2O-dft-ls-PROOT3.inp -17.031737715858675 OK ( 0.83 sec) H2O-dft-ls-PROOT4.inp -17.031737702676622 OK ( 0.82 sec) H2O-dft-ls-PROOT5.inp -17.031737600350901 OK ( 0.81 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154917 OK ( 0.80 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154917 OK ( 0.79 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154921 OK ( 0.79 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154846 OK ( 0.80 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706161358 OK ( 0.81 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705911045 OK ( 0.80 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705911045 OK ( 0.78 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154917 OK ( 0.78 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154921 OK ( 0.79 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154921 OK ( 0.79 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154917 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-dm-ls-scf-4 (261 of 265) done in 24.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 14.46 sec) Si-nlmos.inp 118.5296581662 OK ( 11.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-nlmo (263 of 265) done in 28.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086718682 OK ( 10.61 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944109 OK ( 11.70 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944101 OK ( 11.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-ri-laplace-mp2-cubic (260 of 265) done in 37.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725781762 OK ( 12.39 sec) FHchain-dogleg.inp -99.282984855903322 OK ( 35.97 sec) water-ionic-md-cauchy.inp -33.942337065603141 OK ( 5.59 sec) ice-block-diag-trustr.inp -137.557304501041529 OK ( 19.64 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-almo-trustr (262 of 265) done in 77.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846593178 OK ( 8.42 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104848868336 OK ( 8.30 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935900224 OK ( 5.01 sec) Cubic_RPA_CH3.inp -7.414901056475685 OK ( 11.78 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386948836 OK ( 7.42 sec) RPA_kpoints_H2O.inp -17.384612021187674 OK ( 90.10 sec) RPA_kpoints_H2O_batched.inp -17.384612021220516 OK ( 97.02 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520660 OK ( 32.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-rpa-cubic-scaling (170 of 265) done in 269.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524359018 OK ( 5.63 sec) H2O-hfx-identity.inp -75.70775582864802 OK ( 5.67 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303452109 OK ( 13.86 sec) H2O-hybrid-b3lyp.inp -76.15358900494211 OK ( 1.35 sec) CH-hfx-ri-mo.inp -37.91967383840102 OK ( 1.44 sec) CH-hfx-ri-rho.inp -38.26006228356549 OK ( 8.82 sec) CH3-ADMM.inp -7.36918928538551 OK ( 7.39 sec) CH3-hfx-converged.inp -7.21317273072002 OK ( 25.53 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949219643 OK ( 33.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/tests/QS/regtest-hfx-ri (264 of 265) done in 109.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-09-19_22-30-10 regtesting location last dir: /workspace/cp2k/regtesting/local/pdbg/LAST-local-pdbg --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=124.89, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=55.29179999999976, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=41.716399999999965, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=23.59199999999997, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=15.004000000000001, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=7.92, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3387 Total number of tests 3387 GREPME 0 0 3387 0 3387 X Summary: correct: 3387 / 3387; 25min Status: OK -------------------------------------------------------------------------- Regtest took 1478.00 seconds. -------------------------------------------------------------------------- Sat 19 Sep 2020 10:54:47 PM UTC *************************** testing ended ******************************** EndDate: 2020-09-19 22:54:48+00:00