StartDate: 2021-07-28 20:01:21+00:00 CpuId: 24x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla P4 CommitSHA: e62d1b4cda6999c32b7e3ad885b05b8538aca548 CommitTime: 2021-07-28 21:51:55 +0200 CommitAuthor: Ole Schütt CommitSubject: Offload: Add timing ranges and mem_info Trying to pull image cp2k-toolchain-cuda-pascal... success :-) Trying to pull image cp2k-cuda-pascal... success :-) #################### Running Image cp2k-cuda-pascal #################### ========== Fetching Git Commit ========== CommitSHA: e62d1b4cda6999c32b7e3ad885b05b8538aca548 CommitTime: 2021-07-28 21:51:55 +0200 CommitAuthor: Ole Schütt CommitSubject: Offload: Add timing ranges and mem_info ========== Running Test ========== Compiling cp2k... done. ========== Running Regtests ========== --------------------------- GIT ------------------------------------------ CommitSHA: e62d1b4cda6999c32b7e3ad885b05b8538aca548 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr: 46cd0928465ee6bf21d82e5aac0a1970dcb54501 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 CommitTime: 2021-07-28 21:51:55 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: Offload: Add timing ranges and mem_info --------------------------- 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 362099 362099 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- ARCH-file ------------------------------------ CC = gcc CXX = g++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__GRID_CUDA -D__DBCSR_ACC -D__PW_CUDA -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__SCALAPACK -D__COSMA -D__ELPA -D__ELPA_NVIDIA_GPU -D__GSL -D__HDF5 -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SPLA -D__SIRIUS # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openblas-0.3.10/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.5/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/COSMA-2.5.0/include' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/nvidia/include/elpa_openmp-2021.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/nvidia/include/elpa_openmp-2021.05.001/elpa' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.3/include' -I'/opt/cp2k-toolchain/install/SpLA-1.4.0/include' -I/opt/cp2k-toolchain/install/sirius-7.2.5/include/cuda -std=c11 -Wall -Wextra -Werror $(DFLAGS) -I/usr/local/cuda/include FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openblas-0.3.10/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.5/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/COSMA-2.5.0/include' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/nvidia/include/elpa_openmp-2021.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/nvidia/include/elpa_openmp-2021.05.001/elpa' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.3/include' -I'/opt/cp2k-toolchain/install/SpLA-1.4.0/include' -I/opt/cp2k-toolchain/install/sirius-7.2.5/include/cuda $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openblas-0.3.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.10/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-4/lib' -L'/opt/cp2k-toolchain/install/libxc-5.1.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.5/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-2.5.0-cuda/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/COSMA-2.5.0-cuda/lib' -L'/opt/cp2k-toolchain/install/elpa-2021.05.001/nvidia/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2021.05.001/nvidia/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/spglib-1.16.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -L'/opt/cp2k-toolchain/install/libvori-210412/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-210412/lib' -L'/opt/cp2k-toolchain/install/SpFFT-1.0.3/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-1.0.3/lib/cuda' -L'/opt/cp2k-toolchain/install/SpLA-1.4.0/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/SpLA-1.4.0/lib/cuda' -L'/opt/cp2k-toolchain/install/sirius-7.2.5/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.2.5/lib/cuda' -L'/usr/local/cuda-11.3/targets/x86_64-linux/lib' -Wl,-rpath='/usr/local/cuda-11.3/targets/x86_64-linux/lib' -L'/usr/local/cuda-11.3/targets/x86_64-linux/lib/stubs' -Wl,-rpath='/usr/local/cuda-11.3/targets/x86_64-linux/lib/stubs' LIBS = -lsirius -lcusolver -lspla -lspfft -lsymspg -lhdf5 -lhdf5_hl -lz -lgsl -lgslcblas -lelpa_openmp -lcosma_prefixed_pxgemm -lcosma -lcosta -lTiled-MM -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lmpicxx -lopenblas -lvori -lstdc++ -lstdc++ -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt # GPUVER = P100 OFFLOAD_CC = nvcc OFFLOAD_FLAGS = -g -arch sm_60 -O3 -Xcompiler='-fopenmp' --std=c++11 $(DFLAGS) # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- Discovering programs ... =========== FC (psmp) =========== mpif90 --version GNU Fortran (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (psmp) =========== gcc --version gcc (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. ========== OFFLOAD_CC (psmp) ========== nvcc --version nvcc: NVIDIA (R) Cuda compiler driver Copyright (c) 2005-2021 NVIDIA Corporation Built on Mon_May__3_19:15:13_PDT_2021 Cuda compilation tools, release 11.3, V11.3.109 Build cuda_11.3.r11.3/compiler.29920130_0 =========== AR (psmp) =========== 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 (psmp) ========== 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 (psmp) ========= /usr/bin/env python3 --version Python 3.8.10 ----------------------- External Modules --------------------------------- Discovering programs ... DBCSR Version: 2.1.0 (2020-12-09) ---------------------------- Modules ------------------------------------- Module system not installed. ************************** testing started ***************************** -------------------------- Settings ------------------------------------ MPI ranks: 2 OpenMP threads: 2 GPU devices: 1 Workers: 6 Timeout [s]: 400 Work base dir: /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13 Keep alive: True Debug: False ARCH: local_cuda VERSION: psmp Flags: omp,libint,fftw3,libxc,elpa,elpa_nvidia_gpu,parallel,mpi3,scalapack,cosma,pw_cuda,xsmm,dbcsr_acc,spglib,sirius,libvori,libbqb,grid_cuda ------------------------------------------------------------------------ Copying test files...done Skipping QS/regtest-rma because its requirements are not satisfied. Skipping LIBTEST/libvori because it doesn't work with the cp2k shell. Skipping LIBTEST/libbqb because it doesn't work with the cp2k shell. Skipping QS/regtest-rma-3D because its requirements are not satisfied. Skipping TMC/regtest_ana_on_the_fly because its requirements are not satisfied. Skipping TMC/regtest because it doesn't work with the cp2k shell. Skipping TMC/regtest_ana_post_proc because it doesn't work with the cp2k shell. Skipping QS/regtest-pexsi because its requirements are not satisfied. Skipping Fist/regtest-plumed2 because its requirements are not satisfied. Skipping Fist/regtest-quip because its requirements are not satisfied. Launched 265 test directories and 6 worker... >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/UNIT parallel_rng_types_unittest OK ( 0.11 sec) grid_unittest OK ( 2.09 sec) libcp2k_unittest OK ( 2.09 sec) memory_utilities_unittest OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/UNIT (1 of 265) done in 4.30 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-embed H2O_H2_pbe.inp OK ( 25.56 sec) H2O_H2_pbe_mp2.inp OK ( 28.93 sec) H2O_H2_pbe_rpa_restart.inp OK ( 7.98 sec) H4_H8_pbe_pbe0_const_pot.inp OK ( 35.84 sec) H_H_pbe_pbe0_triplet.inp OK ( 6.13 sec) H_H_pbe_pbe0_triplet_restart.inp OK ( 6.68 sec) H_H_pbe_pbe0_singlet_roks.inp OK ( 10.25 sec) H2O_H2_pbe_grid.inp OK ( 9.97 sec) H_H_pbe_pbe0_triplet_grid.inp OK ( 6.11 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp OK ( 5.26 sec) H_H_given_embed.inp OK ( 1.92 sec) H2O_H2_pbe_baerends_uks.inp OK ( 16.17 sec) H2O_H2_pbe_FAB.inp OK ( 12.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-embed (2 of 265) done in 173.74 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp OK ( 31.27 sec) Cubic_RPA_H2O_check_filtering.inp OK ( 4.46 sec) Cubic_RPA_2x_H2_check_filtering.inp OK ( 5.70 sec) Cubic_RPA_CH3.inp OK ( 15.49 sec) Cubic_RPA_H2O_standard_svd.inp OK ( 12.89 sec) RPA_kpoints_H2O.inp OK ( 29.11 sec) RPA_kpoints_H2O_batched.inp OK ( 70.78 sec) RPA_kpoints_from_Gamma_H2O.inp OK ( 11.38 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-rpa-cubic-scaling (3 of 265) done in 181.08 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/xTB/regtest-5 AdeThyvdW.inp OK ( 62.33 sec) ice.inp OK ( 8.93 sec) ice2.inp OK ( 13.66 sec) Ru_geo.inp OK ( 9.73 sec) ef_stress1.inp OK ( 22.07 sec) ef_stress2.inp OK ( 4.65 sec) ef_stress3.inp OK ( 71.70 sec) ef_stress4.inp OK ( 6.62 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/xTB/regtest-5 (4 of 265) done in 199.68 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Pimd/regtest-2 water-micro-helium.inp OK ( 33.08 sec) water-micro-helium-therminit.inp OK ( 39.63 sec) w512_pint_nose.inp OK ( 2.23 sec) w512_pint_gle.inp OK ( 2.97 sec) w512_pint_pile.inp OK ( 3.26 sec) w512_pint_piglet.inp OK ( 26.75 sec) w512_pint_qtb_fp0.inp OK ( 3.93 sec) w512_pint_qtb_fp1.inp OK ( 4.63 sec) w512_pint_qtb_fp1-1.restart OK ( 5.11 sec) centroid_velocity_init.inp OK ( 0.43 sec) he32_density.inp OK ( 2.89 sec) he32_only_worm.inp OK ( 27.00 sec) he32_only_worm_restart.inp OK ( 26.08 sec) water-in-helium-worm.inp OK ( 20.58 sec) water-in-helium-striding.inp OK ( 23.94 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Pimd/regtest-2 (5 of 265) done in 222.51 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Pimd/regtest-1 h2o_pint_fist_nose.inp OK ( 0.50 sec) h2o_pint_fist_nose_restart.inp OK ( 0.23 sec) h2o_pint_qs_nve.inp OK ( 8.37 sec) h2o_pint_qs_nose.inp OK ( 4.26 sec) h2o_pint_qs_nose_restart.inp OK ( 4.85 sec) h2o_pint_exact_harm.inp OK ( 0.18 sec) h2o_pint_rpmd.inp OK ( 0.16 sec) h2o_pint_constraints_nose.inp OK ( 0.21 sec) h2o_pint_constraints_exact.inp OK ( 0.21 sec) he32_only.inp OK ( 38.39 sec) he32_only_restart.inp OK ( 50.30 sec) water-in-helium.inp OK ( 38.60 sec) water-in-helium-restart.inp OK ( 56.48 sec) water-in-helium-lastforce.inp OK ( 41.49 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Pimd/regtest-1 (6 of 265) done in 244.23 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/DFTB/regtest-scc-2 base1.inp OK ( 3.89 sec) base2.inp OK ( 8.42 sec) base3.inp OK ( 20.57 sec) str1.inp OK ( 6.17 sec) str2.inp OK ( 41.77 sec) str3.inp OK ( 48.50 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/DFTB/regtest-scc-2 (7 of 265) done in 129.32 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-kp-2 Ar_1.inp OK ( 34.46 sec) Ar_2.inp OK ( 2.44 sec) Ar_3.inp OK ( 2.46 sec) Al_1_4.inp OK ( 21.70 sec) H_sym.inp OK ( 1.10 sec) cc1.inp OK ( 16.40 sec) cc2.inp OK ( 16.11 sec) C_bs.inp OK ( 1.70 sec) C_band1.inp OK ( 7.79 sec) C_band2.inp OK ( 7.66 sec) C_band3.inp OK ( 14.92 sec) ccn1.inp OK ( 6.68 sec) ccn2.inp OK ( 7.69 sec) ccn3.inp OK ( 4.90 sec) ccn4.inp OK ( 5.75 sec) cc2_lri.inp OK ( 8.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-kp-2 (8 of 265) done in 160.68 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp OK ( 15.01 sec) CH3-BP-MO_NO_DIAG.inp OK ( 6.34 sec) CH3-BP-CAUCHY.inp OK ( 6.68 sec) CH4-BP-CAUCHY_SUBSPACE.inp OK ( 7.74 sec) H2+-BLOCKED-PURIFY-FULL.inp OK ( 6.83 sec) H2O-ADMMP-OPTX.inp OK ( 7.84 sec) O2-triplet-ADMMS.inp OK ( 51.35 sec) MD-1.inp OK ( 22.62 sec) H2-geo-ALL.inp OK ( 20.23 sec) MD-2-ALL.inp OK ( 21.32 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-admm-gapw (9 of 265) done in 165.96 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-debug-1 h2o_dipole.inp OK ( 27.58 sec) h2o_polar.inp OK ( 29.42 sec) h2o_pdip.inp OK ( 24.36 sec) h2o_periodic.inp OK ( 21.05 sec) h2o_gga.inp OK ( 31.58 sec) h2o_gapw.inp OK ( 32.99 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-debug-1 (10 of 265) done in 166.98 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/SIRIUS/regtest-1 Au.inp OK ( 17.45 sec) Fe.inp OK ( 11.62 sec) Fe_dos.inp OK ( 15.25 sec) He-full-potential.inp OK ( 21.53 sec) SrVO.inp OK ( 27.85 sec) LiF.inp OK ( 4.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/SIRIUS/regtest-1 (11 of 265) done in 97.75 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-debug-2 h2o_lri.inp OK ( 40.25 sec) h2o_pade_fd.inp OK ( 41.37 sec) h2o_hfx.inp OK ( 17.72 sec) h2o_hfx_admm.inp OK ( 25.66 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-debug-2 (12 of 265) done in 125.00 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-pao-2 H2O_ref.inp OK ( 4.94 sec) H2O_pao_exp.inp OK ( 24.99 sec) H2O_pao_fock.inp OK ( 40.12 sec) H2O_pao_rotinv.inp OK ( 93.19 sec) H2O_pao_eq_prim.inp OK ( 0.90 sec) H2O_pao_gth.inp OK ( 56.81 sec) H2O_pao_exp_cluster.inp OK ( 1.98 sec) H2O_pao_exp_cluster_sp.inp OK ( 0.82 sec) H2O_pao_exp_sp.inp OK ( 1.29 sec) H2O_pao_exp_cluster_MD.inp OK ( 86.12 sec) H2O_pao_exp_hybrid.inp OK ( 19.60 sec) H2O_pao_fock_hybrid.inp OK ( 20.07 sec) H2O_pao_rotinv_hybrid.inp OK ( 52.02 sec) H2O_pao_gth_hybrid.inp OK ( 5.03 sec) H2O_ref2.inp OK ( 1.66 sec) H2O_pao_rotinv_restart.inp OK ( 1.62 sec) H2O_pao_check_grad.inp OK ( 28.60 sec) H2O_pao_mixing.inp OK ( 29.93 sec) H2O_pao_minimal.inp OK ( 3.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-pao-2 (13 of 265) done in 472.76 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-pod helium-pbe-3A.inp OK ( 7.99 sec) helium-pbe-4A.inp OK ( 9.25 sec) helium-pbe-5A.inp OK ( 4.57 sec) ethylene-pbe-4A.inp OK ( 12.34 sec) furane-pbe-4A.inp OK ( 25.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-pod (14 of 265) done in 59.23 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-p-efield H2O-field-gopt.inp OK ( 8.48 sec) H2O-field-gopt-lsd.inp OK ( 5.97 sec) H2O-field.inp OK ( 0.70 sec) H2O-field-lsd.inp OK ( 1.07 sec) HF-field.inp OK ( 12.87 sec) HF-field-gopt.inp OK ( 38.27 sec) HF-field-debug.inp OK ( 57.49 sec) HF-dfilter-debug.inp OK ( 23.74 sec) HF-dfield-gopt.inp OK ( 19.45 sec) HF-dfield.inp OK ( 9.41 sec) HF-dfield-debug.inp OK ( 32.56 sec) HF-loc-field.inp OK ( 8.83 sec) HF-loc-field-gopt.inp OK ( 28.53 sec) HF-loc-field-debug.inp OK ( 19.34 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-p-efield (15 of 265) done in 266.72 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-4 H2O-5.inp OK ( 4.42 sec) H2O-6.inp OK ( 2.12 sec) H2-geo-1.inp OK ( 2.25 sec) H2-geo-2.inp OK ( 4.55 sec) H2-geo-3.inp OK ( 3.31 sec) H2-geo-4.inp OK ( 8.82 sec) H2-geo-5.inp OK ( 17.71 sec) Cu.inp OK ( 9.28 sec) H2O-debug-1.inp OK ( 6.66 sec) H2O-debug-2.inp OK ( 6.15 sec) H2O-debug-3.inp OK ( 2.53 sec) H2O-debug-4.inp OK ( 2.39 sec) H2O-debug-5.inp OK ( 7.48 sec) H2O-debug-6.inp OK ( 8.86 sec) H2O-debug-7.inp OK ( 8.26 sec) C2H4-meta.inp OK ( 4.60 sec) test-pdb.inp OK ( 5.97 sec) H2O+SC.inp OK ( 4.97 sec) spin_restraint.inp OK ( 6.43 sec) H2O-meta_g.inp OK ( 7.87 sec) H2O-meta_hydro.inp OK ( 13.50 sec) H2O-7.inp OK ( 3.05 sec) H2O_wavelet_free.inp OK ( 1.24 sec) H2O_wavelet_free2.inp OK ( 1.40 sec) H2O_wavelet_XZ.inp OK ( 1.31 sec) NO2-EFG-1.inp OK ( 3.26 sec) H2O-8.inp OK ( 0.78 sec) H2O-9.inp OK ( 3.56 sec) H.inp OK ( 1.22 sec) basis_none_1.inp OK ( 11.85 sec) basis_none_2.inp OK ( 8.42 sec) cell-1.inp OK ( 1.66 sec) cell-2.inp OK ( 1.40 sec) He3_multi_ddapc.inp OK ( 2.67 sec) N.inp OK ( 0.91 sec) N_notfixedMM.inp OK ( 0.86 sec) h2o-otdiag.inp OK ( 12.06 sec) h2o-diag.inp OK ( 0.53 sec) h2o-diag-sub.inp OK ( 0.99 sec) h2o-otdiag-lsd.inp OK ( 8.81 sec) H2O-extpot.inp OK ( 4.89 sec) H-extpot.inp OK ( 1.41 sec) H2O-analytic_vee.inp OK ( 5.71 sec) H2O-read_cube.inp OK ( 2.89 sec) 2H2O_meta_welltemp.inp OK ( 6.56 sec) ND3_meta_welltemp.inp OK ( 2.17 sec) H2O-gapw.inp OK ( 2.32 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-4 (16 of 265) done in 230.06 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-cdft-diag He2-energy-diag.inp OK ( 4.69 sec) He2-cdft-diag-1.inp OK ( 2.42 sec) He2-cdft-diag-2.inp OK ( 2.23 sec) He2-mixed-cdft-diag-1.inp OK ( 1.63 sec) He2-mixed-cdft-diag-2.inp OK ( 1.13 sec) He2-mixed-cdft-diag-3.inp OK ( 1.33 sec) He2-mixed-cdft-diag-5.inp OK ( 1.01 sec) He2-mixed-cdft-diag-6.inp OK ( 1.34 sec) He2-mixed-cdft-diag-7.inp OK ( 1.17 sec) He2-cdft-alphabeta-diag-1.inp OK ( 1.96 sec) He2-cdft-alphabeta-diag-2.inp OK ( 2.58 sec) He2-mixed-cdft-alphabeta-diag-1.inp OK ( 1.36 sec) He2-cdft-alphabeta-diag-md-1.inp OK ( 13.70 sec) He2-cdft-alphabeta-diag-md-2.inp OK ( 12.03 sec) He2-cdft-alphabeta-diag-md-3.inp OK ( 15.36 sec) He2-cdft-alphabeta-diag-md-4.inp OK ( 15.86 sec) He2-cdft-alphabeta-diag-3.inp OK ( 8.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-cdft-diag (17 of 265) done in 88.01 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-xastdp He-LDA-extRI_XAS.inp OK ( 3.93 sec) Ne-LDA-e_range.inp OK ( 3.38 sec) H2O-B3LYP-full.inp OK ( 10.48 sec) H2O-B3LYP-full-restart.inp OK ( 1.17 sec) CO-PBE0.inp OK ( 6.43 sec) C2H2-PBE-ri_region.inp OK ( 9.50 sec) H2O-32-ot_solver.inp OK ( 22.12 sec) Ne-pbc-truncated.inp OK ( 5.06 sec) Ne-pbc-truncated-tc_metric.inp OK ( 4.50 sec) Ne-pbc-shortrange.inp OK ( 2.56 sec) Ne-pbc-shortrange-sr_metric.inp OK ( 3.04 sec) Ne-pbc-shortrange-ovlp_metric.inp OK ( 2.89 sec) SiH4-PBE0-admm-pseudo.inp OK ( 22.28 sec) CH3-PBE-uks.inp OK ( 13.09 sec) Ar-HF-2p-SOC-rcs.inp OK ( 3.21 sec) Ar-HF-2p-SOC-os.inp OK ( 4.68 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-xastdp (18 of 265) done in 118.31 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/DFTB/regtest-scc ch2o-1.inp OK ( 3.12 sec) ch2o-2.inp OK ( 0.53 sec) ch2o-3.inp OK ( 1.54 sec) H+.inp OK ( 0.41 sec) ch2o-4.inp OK ( 2.73 sec) ch2o-5.inp OK ( 5.21 sec) ch2o.inp OK ( 0.28 sec) ch2o-r.inp OK ( 0.32 sec) ch2o-p.inp OK ( 1.36 sec) co.inp OK ( 1.25 sec) h2o-1.inp OK ( 5.05 sec) h2o-2.inp OK ( 2.57 sec) h2o-3.inp OK ( 4.77 sec) h2o-4.inp OK ( 3.51 sec) h2o.inp OK ( 1.17 sec) h2o_hb_corr.inp OK ( 6.79 sec) ch2o-ot1.inp OK ( 0.41 sec) ch2o-ot2.inp OK ( 0.43 sec) ch2o-ot3.inp OK ( 0.43 sec) ch2o-ot4.inp OK ( 0.47 sec) ch2o-ot6.inp OK ( 0.45 sec) h2o-5.inp OK ( 2.78 sec) test-lsd.inp OK ( 1.67 sec) fa_atprop.inp OK ( 0.54 sec) fa2_atprop.inp OK ( 0.26 sec) h2o_atprop.inp OK ( 7.71 sec) h2o_md.inp OK ( 5.44 sec) h2o_emd.inp OK ( 7.35 sec) h2o_rtp.inp OK ( 2.18 sec) c2h2_emd_mix.inp OK ( 10.70 sec) h2o_hb_corr_1.inp OK ( 4.86 sec) h2o_hb_corr_2.inp OK ( 4.61 sec) h2o_disp1.inp OK ( 1.72 sec) h2o_disp2.inp OK ( 1.44 sec) h2o_disp3.inp OK ( 5.45 sec) h2o-6.inp OK ( 6.06 sec) h2o-7.inp OK ( 7.77 sec) h2o-atprop1.inp OK ( 6.64 sec) h2o-atprop2.inp OK ( 7.04 sec) h2o-atprop3.inp OK ( 5.48 sec) c_kp1.inp OK ( 8.45 sec) c_kp2.inp OK ( 6.86 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/DFTB/regtest-scc (19 of 265) done in 147.83 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hfx H2O-hfx-1.inp OK ( 3.39 sec) H2O-hfx-2.inp OK ( 2.56 sec) H2O-hfx-3.inp OK ( 2.61 sec) CH-hfx-md.inp OK ( 9.16 sec) CH-hfx-md-2.inp OK ( 6.20 sec) H2O_pw.inp OK ( 3.43 sec) H2O_pw_a.inp OK ( 2.84 sec) H2O_pw_b.inp OK ( 2.31 sec) 4H2O-disk.inp OK ( 10.75 sec) 4H2O-mix-disk-ram.inp OK ( 3.93 sec) 4H2O-mix-disk-ram-on-the-fly.inp OK ( 7.56 sec) H2O-hfx-emd.inp OK ( 23.25 sec) H2O-hfx-emd-restart.inp OK ( 8.93 sec) H2O-hfx-emd-ngs.inp OK ( 8.92 sec) H2O-hfx-atprop.inp OK ( 2.05 sec) H2O-hfx-ls-emd.inp OK ( 11.65 sec) H2O-hfx-ls-rtp.inp OK ( 7.20 sec) H2O-hfx-ls-rtp-bch.inp OK ( 7.21 sec) H2O-hfx-ls-emd-bch.inp OK ( 9.16 sec) H2O-hfx-ls-emd-ngs.inp OK ( 12.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hfx (20 of 265) done in 145.19 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-rel h2o-1.inp OK ( 8.84 sec) h2o-2.inp OK ( 3.30 sec) h2o-3.inp OK ( 11.43 sec) h2o-4.inp OK ( 12.52 sec) h2o-5.inp OK ( 14.84 sec) Hg_rel.inp OK ( 30.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-rel (21 of 265) done in 81.01 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-debug-3 h2o_pbe0.inp OK ( 32.62 sec) h2o_pbe0_admm.inp OK ( 39.51 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-debug-3 (22 of 265) done in 72.13 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-2-3 hcn_ts.inp OK ( 15.73 sec) hcn_ts_r.inp OK ( 9.84 sec) hcn_ts_kdimer.inp OK ( 7.41 sec) hcn_ts_fix_e.inp OK ( 12.55 sec) hcn_ts_fix_x.inp OK ( 10.07 sec) hcn_ts_fix_y.inp OK ( 13.06 sec) hcn_ts_fix_z.inp OK ( 11.39 sec) hcn_md.inp OK ( 9.93 sec) hcn_meta_coord.inp OK ( 10.35 sec) hcn_meta_chaincoord.inp OK ( 11.34 sec) hcn_meta_chaincoord_kind.inp OK ( 10.35 sec) H2O_meta_pop.inp OK ( 12.91 sec) H2O_meta_langevin.inp OK ( 13.67 sec) Au13ico_mtd.inp OK ( 45.17 sec) Au12_rmsd_AB_mtd.inp OK ( 16.29 sec) Au12_rmsd_A_mtd.inp OK ( 14.41 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-2-3 (23 of 265) done in 224.47 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ls-rtp H2O-ls-emd.inp OK ( 9.88 sec) H2O-ls-emd-ewindow.inp OK ( 3.64 sec) H2O-ls-emd-ngs.inp OK ( 2.00 sec) H2O-ls-rtp-bch.inp OK ( 2.09 sec) H2O-ls-rtp.inp OK ( 12.72 sec) H2O-ls-rtp-scf-restart.inp OK ( 3.07 sec) H2O-ls-emd-scf-restart.inp OK ( 3.81 sec) H2O-ls-emd-mcweeny.inp OK ( 11.70 sec) H2O-ls-emd-mcweeny-rt-restart.inp OK ( 3.99 sec) emd-KG.inp OK ( 9.13 sec) H2plus-ls-rtp.inp OK ( 8.73 sec) H2plus-ls-rtp2.inp OK ( 2.59 sec) H2O-ls-emd-mixing.inp OK ( 8.76 sec) Ar_mixed_aa_planar-rtp-osc-field.inp OK ( 24.20 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ls-rtp (24 of 265) done in 106.30 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp OK ( 14.47 sec) H2O-B3LYP-GW2Xs.inp OK ( 6.62 sec) HCN-PBE0-SCS_GW2X.inp OK ( 10.95 sec) O2-HF-uks.inp OK ( 12.90 sec) CH3F-PBEh-admm-pseudo.inp OK ( 42.91 sec) Ne-pbc-shortrange.inp OK ( 6.52 sec) Ne-pbc-truncated.inp OK ( 3.63 sec) SiH4-HF-xps_only.inp OK ( 20.04 sec) SiH4-BHandHLYP-xps_only.inp OK ( 10.52 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gw2x (25 of 265) done in 128.57 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/ATOM/regtest-pseudo C-HF-q4.inp OK ( 9.15 sec) C-HF-q4-semi.inp OK ( 7.75 sec) C-rsPBE-q4-semi.inp OK ( 7.43 sec) C-rsPBE-q4-num.inp OK ( 2.67 sec) C-rsPBE-q4-num-herm.inp OK ( 2.16 sec) H-B3LYP-q1.inp OK ( 7.84 sec) O-B97-q6.inp OK ( 8.97 sec) O-PBE0-q6.inp OK ( 4.98 sec) O_KG.inp OK ( 0.16 sec) C_nlcc_1.inp OK ( 0.15 sec) C_nlcc_2.inp OK ( 0.36 sec) C_nlcc_3.inp OK ( 5.30 sec) C_nlcc_4.inp OK ( 18.05 sec) upf1.inp OK ( 0.50 sec) upf2.inp OK ( 0.45 sec) ecp1.inp OK ( 0.13 sec) ecp2.inp OK ( 0.11 sec) ecp3.inp OK ( 0.13 sec) C_basis1.inp OK ( 0.30 sec) C_basis2.inp OK ( 0.10 sec) C_basis3.inp OK ( 0.28 sec) C_grb.inp OK ( 0.45 sec) C_grb2.inp OK ( 0.45 sec) Li_NLCC.inp OK ( 2.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/ATOM/regtest-pseudo (26 of 265) done in 79.95 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-7-1 uo2_shell_nve.inp OK ( 2.76 sec) uo2_shell_nve_r.inp OK ( 1.82 sec) uo2_shell_nvt.inp OK ( 1.71 sec) uo2_shell_nvt_res.inp OK ( 2.57 sec) uo2_shell_nvt_res_2.inp OK ( 2.78 sec) uo2_shell_npti_b.inp OK ( 1.76 sec) uo2_shell_npti.inp OK ( 1.81 sec) uo2_shell_npt300.inp OK ( 1.88 sec) uo2_shell_npt_msd.inp OK ( 0.17 sec) uo2_nvt-1.inp OK ( 0.71 sec) uo2_nvt.inp OK ( 0.57 sec) uo2_nvt_0.inp OK ( 0.79 sec) uo2_nvt_1.inp OK ( 0.73 sec) uo2_nvt_2.inp OK ( 0.81 sec) uo2_nvt_3.inp OK ( 0.86 sec) uo2_nvt_4.inp OK ( 0.89 sec) uo2_shell_nvt_shnose.inp OK ( 1.70 sec) uo2_shell_nvt_shnose_r.inp OK ( 1.53 sec) uo2_shell_nvt_shnose_b.inp OK ( 1.59 sec) uo2_shell_nvt_shnose_c.inp OK ( 1.52 sec) uo2_shell_nvt_shnosemass.inp OK ( 1.77 sec) uo2_shell_nvt_shnosemass_r.inp OK ( 1.94 sec) uo2_shell_nve_shnose.inp OK ( 2.46 sec) uo2_shell_nvt_tkind.inp OK ( 1.64 sec) uo2_shell_nvt_tkind_1.inp OK ( 1.59 sec) uo2_shell_nvt_shCSVR.inp OK ( 1.51 sec) uo2_shell_nvt_shCSVR_NOSE.inp OK ( 1.81 sec) uo2_shell_nvt_shCSVR_R.inp OK ( 1.85 sec) uo2_shell_npe_1.inp OK ( 1.73 sec) uo2_shell_npe_2.inp OK ( 1.87 sec) uo2_shell_npe_2res.inp OK ( 1.96 sec) uo2_shell_npe_3.inp OK ( 1.85 sec) uo2_shell_npe_4.inp OK ( 1.89 sec) uo2_shell_npe_5.inp OK ( 1.80 sec) uo2_shell_npe_6.inp OK ( 1.87 sec) uo2_shell_nve_vdt.inp OK ( 3.42 sec) uo2_shell_nve_vdt_r.inp OK ( 3.57 sec) uo2_shell_npt_vdt.inp OK ( 4.10 sec) uo2_shell_npt_vdt_2.inp OK ( 4.13 sec) uo2_shell_nve_dsc.inp OK ( 3.05 sec) uo2_shell_npt_dsc.inp OK ( 6.68 sec) uo2_shell_nve_zbl.inp OK ( 2.64 sec) uo2_shell_nve_cascade.inp OK ( 2.60 sec) UO2-4x4x4-core-forces.inp OK ( 0.77 sec) UO2-4x4x4-core-shell-debug.inp OK ( 1.64 sec) UO2-4x4x4-shell-forces.inp OK ( 0.97 sec) UO2-4x4x4-autofit.inp OK ( 1.07 sec) UO2-2x2x2-conn_user.inp OK ( 0.21 sec) UO2-2x2x2-conn_user_nvt.inp OK ( 0.64 sec) UO2-2x2x2-coord-0.inp OK ( 0.22 sec) UO2-2x2x2-coord-1.inp OK ( 0.28 sec) UO2-2x2x2-coord-2.inp OK ( 0.29 sec) UO2-2x2x2-coord-3.inp OK ( 0.26 sec) UO2-2x2x2-coord-scaled-1.inp OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-7-1 (27 of 265) done in 93.28 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp OK ( 63.67 sec) tyrosine_NVT.inp OK ( 21.83 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/SE/regtest-force-mixing (28 of 265) done in 85.50 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp OK ( 23.15 sec) CH4-ADMMS-stress-tensor-numerical.inp OK ( 30.27 sec) H2O-ADMMP-OPTX.inp OK ( 3.95 sec) H2O-ADMMS.inp OK ( 3.57 sec) H2O-ADMMQ_debug_forces.inp OK ( 25.22 sec) O2-triplett-ADMMP-debug_forces.inp OK ( 93.37 sec) O2-triplett-ADMMS.inp OK ( 9.20 sec) H2O-ADMMS-OPTX.inp OK ( 4.13 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-admm-qps (29 of 265) done in 192.87 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/xTB/regtest-1 ch2o.inp OK ( 3.89 sec) ch2o_geo.inp OK ( 0.70 sec) ch2o_lsd.inp OK ( 6.81 sec) ch2o_smear.inp OK ( 4.72 sec) tmol.inp OK ( 6.08 sec) h2.inp OK ( 2.00 sec) h2_kab.inp OK ( 1.59 sec) h2o-md.inp OK ( 11.71 sec) h2o_str.inp OK ( 7.93 sec) h2o-atprop.inp OK ( 10.82 sec) h2o-atprop0.inp OK ( 1.81 sec) si_geo.inp OK ( 7.67 sec) si_kp.inp OK ( 17.51 sec) h2o_dimer.inp OK ( 3.36 sec) ghost.inp OK ( 0.36 sec) ghost_md.inp OK ( 1.92 sec) fhpot.inp OK ( 4.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/xTB/regtest-1 (30 of 265) done in 93.75 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp OK ( 9.72 sec) Ar_mixed_planar.inp OK ( 5.91 sec) Ar_mixed_aa_planar-ns_cell.inp OK ( 1.73 sec) Ar_spatial_dep_dielec.inp OK ( 7.33 sec) Ar_mixed_aa_planar-osc-field.inp OK ( 13.30 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ps-implicit-1-3 (31 of 265) done in 37.98 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-8 bug_ai_moments.inp OK ( 4.33 sec) si8_broy_stm.inp OK ( 3.70 sec) si8_broy_wc.inp OK ( 4.81 sec) si8_broy_wc_crazy.inp OK ( 4.80 sec) si8_broy_wc_crazy_ene.inp OK ( 5.52 sec) si8_broy_dav_t300.inp OK ( 7.63 sec) si8_broy_dav_t300_r.inp OK ( 6.95 sec) si8_broy_dav_t5000_r.inp OK ( 6.26 sec) si8_broy_dav_t300_lsd.inp OK ( 5.84 sec) si8_broy_std_md.inp OK ( 7.33 sec) si8_broy_dav_md.inp OK ( 7.89 sec) si8_broy_davsparse_md.inp OK ( 7.71 sec) si8_broy_ch.inp OK ( 6.81 sec) mao_1.inp OK ( 13.23 sec) mao_2.inp OK ( 12.08 sec) mao_3.inp OK ( 17.32 sec) mao_4.inp OK ( 9.61 sec) mao_5.inp OK ( 2.42 sec) local_energy.inp OK ( 3.76 sec) local_stress.inp OK ( 10.27 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-8 (32 of 265) done in 148.27 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-mp2-grad H2O_grad_mme.inp OK ( 19.85 sec) H2O_grad_gpw.inp OK ( 28.50 sec) H2_H2_no_freeHFX.inp OK ( 7.06 sec) O2_dyn.inp OK ( 15.60 sec) O2_dyn_mme.inp OK ( 24.10 sec) CH_dyn_screen.inp OK ( 20.96 sec) MOM_MP2_geoopt.inp OK ( 18.19 sec) H2O_MD_mme.inp OK ( 20.11 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-mp2-grad (33 of 265) done in 154.37 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp OK ( 27.28 sec) H2O_mixed_periodic_planar.inp OK ( 26.69 sec) H2O_spatial_rho_dep_dielec.inp OK ( 11.67 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ps-implicit-2-2 (34 of 265) done in 65.64 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-plus_u H2O-rks-diag.inp OK ( 7.75 sec) H2O-rks-otcg.inp OK ( 8.75 sec) H2O-uks-diag.inp OK ( 5.29 sec) H2O-uks-otcg.inp OK ( 9.92 sec) H2O-rks-diag-mulliken.inp OK ( 5.55 sec) H2O-rks-otcg-mulliken.inp OK ( 24.41 sec) H2O-uks-diag-mulliken.inp OK ( 5.71 sec) H2O-uks-otcg-mulliken.inp OK ( 33.32 sec) H2O-rks-diag-lowdin.inp OK ( 3.68 sec) H2O-rks-otcg-lowdin.inp OK ( 0.66 sec) H2O-uks-diag-lowdin.inp OK ( 1.92 sec) H2O-uks-otcg-lowdin.inp OK ( 3.19 sec) H2O-rks-u_ramping.inp OK ( 8.91 sec) H2O-uks-u_ramping.inp OK ( 10.82 sec) H2O-rks-u_ramping_reset.inp OK ( 11.33 sec) H2O-uks-u_ramping_reset.inp OK ( 24.50 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-plus_u (35 of 265) done in 165.72 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ot C2H4-init.inp OK ( 5.91 sec) C2H4.inp OK ( 6.78 sec) He2_ddapc_constraint.inp OK ( 5.92 sec) He2_ddapc_constraint-2.inp OK ( 5.25 sec) He2_ddapc_constraint-3.inp OK ( 8.32 sec) He2_none.inp OK ( 4.75 sec) He2_none_full_all.inp OK ( 10.77 sec) He2_none_full_single.inp OK ( 9.94 sec) He2_none_full_inverse.inp OK ( 7.64 sec) He2_lumos.inp OK ( 17.06 sec) H2O-geo-ot-evals.inp OK ( 3.68 sec) H2O-geo-ot-mols.inp OK ( 9.29 sec) H2O-geo-ot-pdos.inp OK ( 5.51 sec) H2O-geo-pdos.inp OK ( 3.98 sec) H2O-geo-pdos_comp.inp OK ( 15.24 sec) H2O-geo-ot-pdos-lumo-comp.inp OK ( 19.21 sec) H2O-geo-pdos_comp_list.inp OK ( 10.90 sec) H2O-geo-ot-lumo-all.inp OK ( 17.42 sec) sic_ddapc_rt.inp OK ( 1.77 sec) He2_ddapc_constraint-4.inp OK ( 4.58 sec) H2-BECKE-MD.inp OK ( 14.82 sec) H2-diffBECKE-ET_coupling.inp OK ( 9.86 sec) sic_energy.inp OK ( 5.03 sec) C2H4-elf.inp OK ( 1.77 sec) He_a_xyz.inp OK ( 0.48 sec) He_a_xz.inp OK ( 0.42 sec) He_a_yz.inp OK ( 0.46 sec) He_a_xy.inp OK ( 0.50 sec) He_a_x.inp OK ( 0.50 sec) He_a_y.inp OK ( 0.54 sec) He_a_z.inp OK ( 0.51 sec) H2O-geo-dos-1.inp OK ( 5.63 sec) H2O-geo-dos-2.inp OK ( 4.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ot (36 of 265) done in 218.46 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-3 H+.inp OK ( 0.82 sec) H+.TI.inp OK ( 0.52 sec) He2H-.inp OK ( 0.47 sec) H+-bloechl.inp OK ( 0.31 sec) He2H-bloechl-md.inp OK ( 0.69 sec) He2H-bloechl.inp OK ( 0.34 sec) H2O-bloechl.inp OK ( 3.25 sec) H2O-bloechl-Spl.inp OK ( 2.54 sec) H2O-bloechl-restraint.inp OK ( 3.01 sec) CN.inp OK ( 2.43 sec) rsgrid-dist-1.inp OK ( 3.00 sec) 2H2O_bsse.inp OK ( 4.63 sec) 2H2O_bsse_r.inp OK ( 1.24 sec) 3H2O_bsse.inp OK ( 5.48 sec) 3H2O_bsse_multi_LIST.inp OK ( 3.79 sec) OH-H2O-bsse.inp OK ( 27.41 sec) H2O-langevin-1.inp OK ( 1.79 sec) H2O-langevin-2.inp OK ( 1.15 sec) H2O-ref-1.inp OK ( 1.45 sec) H2O-ref-2.inp OK ( 1.01 sec) H2O-ata.inp OK ( 1.44 sec) CN-lowdin.inp OK ( 1.47 sec) H-ROKS.inp OK ( 1.94 sec) N-ROKS.inp OK ( 2.01 sec) O2-ROKS.inp OK ( 4.35 sec) H+solv1.inp OK ( 1.53 sec) H2O-solv.inp OK ( 2.59 sec) H2O-solv2.inp OK ( 2.71 sec) H2O-xc_none.inp OK ( 3.16 sec) dynamics.inp OK ( 0.93 sec) CH3OH.inp OK ( 3.25 sec) rsgrid-dist-2.inp OK ( 3.03 sec) rsgrid-dist-3.inp OK ( 6.98 sec) dynamics-2.inp OK ( 2.13 sec) ghost_overlap.inp OK ( 1.70 sec) ghost_overlap_vdw.inp OK ( 1.19 sec) NO2-mulliken.inp OK ( 3.48 sec) NO2-lowdin.inp OK ( 3.58 sec) O2-UKS-GPW-relax_multip.inp OK ( 1.48 sec) H2O-UKS-GPW-relax_multip.inp OK ( 4.68 sec) O2-UKS-OTdiag-relax_multip.inp OK ( 56.60 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-3 (37 of 265) done in 175.53 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ps-implicit-2-1 H2O_periodic.inp OK ( 25.28 sec) H2plus2_implicit_md.inp OK ( 11.81 sec) Hplus_dbl_cstr_md.inp OK ( 8.32 sec) H2O_dbl_cstr_otcg.inp OK ( 9.63 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ps-implicit-2-1 (38 of 265) done in 55.04 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ec H2_H2O-xcLLP_ec.inp OK ( 5.97 sec) H2_H2O_ec.inp OK ( 6.10 sec) H2_H2O_ecprim.inp OK ( 11.11 sec) 2H2O_ecmao.inp OK ( 20.05 sec) 2H2O_ecmao2.inp OK ( 109.58 sec) H2O_ec.inp OK ( 6.23 sec) HF_ec_dipole.inp OK ( 5.07 sec) HF_ec_field.inp OK ( 4.42 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ec (39 of 265) done in 168.53 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/QS/regtest-1 Ar-qmmm.inp OK ( 1.64 sec) H2O-qmmm-gauss-1.inp OK ( 11.76 sec) H2O-qmmm-gauss-2.inp OK ( 1.87 sec) H2O-qmmm-gauss-3.inp OK ( 1.76 sec) H2O-qmmm-gauss-4.inp OK ( 4.88 sec) H2O-qmmm-gauss-5.inp OK ( 1.75 sec) H2O-qmmm-gauss-6.inp OK ( 1.52 sec) H2O-qmmm-gauss-7.inp OK ( 1.33 sec) H2O-qmmm-gauss-8.inp OK ( 1.38 sec) H2O-qmmm-gauss-9.inp OK ( 1.32 sec) H2O-qmmm-gauss-10.inp OK ( 1.23 sec) H2O-qmmm-gauss-11.inp OK ( 1.65 sec) H2O-qmmm-gauss-12.inp OK ( 1.64 sec) H2O-qmmm-gauss-13.inp OK ( 1.45 sec) H2O-qmmm-none-1.inp OK ( 2.41 sec) H2O-qmmm-gauss-14.inp OK ( 7.22 sec) H2O-qmmm-gauss-15.inp OK ( 1.77 sec) H2O-qmmm-gauss-16.inp OK ( 3.95 sec) H2O-qmmm-gauss-17.inp OK ( 3.52 sec) H2O-qmmm-gauss-18.inp OK ( 5.15 sec) H2O-qmmm-gauss-19.inp OK ( 4.90 sec) H2O-qmmm-none-force-mixing-1.inp OK ( 31.45 sec) H2O-qmmm-gauss-force-mixing-1.inp OK ( 35.62 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/QS/regtest-1 (40 of 265) done in 131.17 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-rtp-3 wfn_mix_0.inp OK ( 24.14 sec) wfn_mix_1.inp OK ( 4.77 sec) wfn_mix_2.inp OK ( 20.23 sec) wfn_mix_loc-0.inp OK ( 21.40 sec) wfn_mix_loc-1.inp OK ( 7.91 sec) wfn_mix_loc_mark-0.inp OK ( 20.65 sec) wfn_mix_loc_mark-1.inp OK ( 2.50 sec) H2O_excit_emd.inp OK ( 21.38 sec) H2O-delta-01.inp OK ( 11.93 sec) H2O-delta-02.inp OK ( 5.35 sec) H2O-delta-03.inp OK ( 10.20 sec) H2O-delta-04.inp OK ( 5.41 sec) H2O_added_mos_emd.inp OK ( 6.76 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-rtp-3 (41 of 265) done in 162.64 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/xTB/regtest-2 H2O-field-gopt.inp OK ( 2.05 sec) H2O-field-gopt-lsd.inp OK ( 4.22 sec) H2O-field.inp OK ( 10.74 sec) H2O-field-lsd.inp OK ( 0.99 sec) HF-field.inp OK ( 2.54 sec) HF-field-gopt.inp OK ( 3.75 sec) HF-field-debug.inp OK ( 15.07 sec) HF-dfilter-debug.inp OK ( 8.66 sec) HF-dfield-gopt.inp OK ( 2.23 sec) HF-dfield.inp OK ( 0.96 sec) HF-dfield-debug.inp OK ( 4.91 sec) HF-loc-field.inp OK ( 0.31 sec) HF-loc-field-gopt.inp OK ( 3.09 sec) HF-loc-field-debug.inp OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/xTB/regtest-2 (42 of 265) done in 62.51 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-as-1 h2_gapw_2-2.inp OK ( 3.72 sec) h2_gapw_2-2.inp OK ( 2.49 sec) h2_gapw_2-3.inp OK ( 2.60 sec) h2_gapw_2-3.inp OK ( 2.66 sec) h2_gapw_2-4.inp OK ( 3.14 sec) h2_gapw_2-4.inp OK ( 3.08 sec) h2_gapw_pp_2-2.inp OK ( 2.33 sec) h2_gapw_pp_2-2.inp OK ( 2.35 sec) h2_gapw_pp_2-3.inp OK ( 2.33 sec) h2_gapw_pp_2-3.inp OK ( 2.77 sec) h2_gapw_pp_2-4.inp OK ( 2.90 sec) h2_gapw_pp_2-4.inp OK ( 2.92 sec) h2_gpw_pp_2-2.inp OK ( 2.56 sec) h2_gpw_pp_2-2.inp OK ( 2.48 sec) h2_gpw_pp_2-3.inp OK ( 2.80 sec) h2_gpw_pp_2-3.inp OK ( 2.62 sec) h2_gpw_pp_2-4.inp OK ( 3.01 sec) h2_gpw_pp_2-4.inp OK ( 3.02 sec) h2o_gapw_2-2.inp OK ( 6.55 sec) h2o_gapw_2-2.inp OK ( 4.36 sec) ch2_gapw_2-3.inp OK ( 7.63 sec) ch2_gapw_2-3.inp OK ( 6.81 sec) ch2_gapw_pp_2-3.inp OK ( 6.83 sec) ch2_gapw_pp_2-3.inp OK ( 6.64 sec) ch2_gpw_pp_2-3.inp OK ( 6.50 sec) ch2_gpw_pp_2-3.inp OK ( 6.25 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-as-1 (43 of 265) done in 101.34 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-pao-1 H2_ref.inp OK ( 2.03 sec) H2_pao_exp.inp OK ( 45.32 sec) H2_pao_fock.inp OK ( 38.16 sec) H2_pao_rotinv.inp OK ( 7.68 sec) H2_pao_gth.inp OK ( 32.31 sec) H2_pao_MD.inp OK ( 11.60 sec) H2_pao_exp_checkgrad.inp OK ( 3.83 sec) H2_pao_fock_checkgrad.inp OK ( 7.79 sec) H2_pao_rotinv_checkgrad.inp OK ( 4.54 sec) H2_pao_gth_checkgrad.inp OK ( 16.55 sec) H2_pao_fock_checkforces.inp OK ( 3.53 sec) H2_pao_rotinv_checkforces.inp OK ( 4.02 sec) H2O_hybrid_ML.inp OK ( 3.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-pao-1 (44 of 265) done in 180.92 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-12 water_3_dist_2.inp OK ( 1.67 sec) water_3_dist_3.inp OK ( 1.07 sec) water32_hbonds_3.inp OK ( 0.46 sec) water32_hbonds_4.inp OK ( 0.47 sec) water_massive.inp OK ( 0.77 sec) water_3_dist_startC.inp OK ( 1.14 sec) acn-3.inp OK ( 0.86 sec) H2O-fixd-rest.inp OK ( 0.25 sec) H2O-fixd-rest-2.inp OK ( 0.29 sec) H2O-restraint_1.inp OK ( 0.45 sec) H2O-restraint_2.inp OK ( 0.39 sec) ethene_colv3.inp OK ( 1.66 sec) nh3_4x6_fixd.inp OK ( 0.46 sec) water_3_g3x3_fxd.inp OK ( 0.72 sec) test_pair.inp OK ( 0.11 sec) test_ub1.inp OK ( 0.08 sec) test_ub2.inp OK ( 0.08 sec) mfi.inp OK ( 1.05 sec) water_3_dist_inter.inp OK ( 1.26 sec) water_3_dist_inter2.inp OK ( 1.16 sec) water_3_dist_mix.inp OK ( 1.08 sec) H2O-constr_1_ext.inp OK ( 0.34 sec) H2O-restraint_1_ext.inp OK ( 0.39 sec) nh3_4x6_ext.inp OK ( 0.41 sec) nh3_r4x6_ext.inp OK ( 0.41 sec) water_3_g3x3_ext.inp OK ( 1.24 sec) water_3_rg3x3_ext.inp OK ( 1.04 sec) H2OFe-5_75-3.inp OK ( 0.79 sec) H2OFe-5_75-4.inp OK ( 0.97 sec) H2OFe-5_75-5.inp OK ( 0.85 sec) H2OFe-5_75-6.inp OK ( 0.97 sec) H2OFe-5_75-7.inp OK ( 1.00 sec) water_3_dist_2_restr.inp OK ( 1.11 sec) interface.inp OK ( 0.18 sec) interface-2.inp OK ( 0.17 sec) mfi_geo.inp OK ( 0.73 sec) mfi_geo2.inp OK ( 1.22 sec) mfi_geo3.inp OK ( 1.53 sec) nh3_fixd_x.inp OK ( 0.67 sec) nh3_fixd_xy.inp OK ( 0.62 sec) nh3_fixd_y.inp OK ( 0.70 sec) nh3_fixd_z.inp OK ( 0.74 sec) argon_opt_cell.inp OK ( 31.83 sec) argon_opt_cell_ks.inp OK ( 21.56 sec) argon_opt_cell_md.inp OK ( 0.98 sec) Si_tersoff.inp OK ( 9.50 sec) nptf_ortho.inp OK ( 0.78 sec) nptf_ortho_screen.inp OK ( 0.80 sec) bonded-1.inp OK ( 0.18 sec) bonded-2.inp OK ( 0.16 sec) ch4legendre.inp OK ( 0.08 sec) bonded-3.inp OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-12 (45 of 265) done in 97.59 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ri-rpa RI_RPA_H2O.inp OK ( 10.43 sec) RI_RPA_H2O_overlap_metric.inp OK ( 5.78 sec) RI_RPA_CH3.inp OK ( 10.71 sec) RI_RPA_H2O_SYRK.inp OK ( 5.36 sec) RI_RPA_minimax_H_atom.inp OK ( 3.76 sec) RI_RPA_H2O_minimax.inp OK ( 5.70 sec) RI_RPA_H2O_PBE0.inp OK ( 6.45 sec) RI_RPA_H2O_PBE0_ADMM1.inp OK ( 13.13 sec) RI_RPA_H2O_Obara_Saika.inp OK ( 10.48 sec) RI_RPA_H2O_svd.inp OK ( 4.79 sec) RI_RPA_H2O_overlap_metric_svd.inp OK ( 4.21 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ri-rpa (46 of 265) done in 80.82 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-kg H2_MD.inp OK ( 13.06 sec) H2_MD-2.inp OK ( 10.13 sec) H2_MD-3.inp OK ( 5.90 sec) H2-libxc.inp OK ( 0.80 sec) H2-libxc-ot.inp OK ( 2.94 sec) H2-libxc-diag.inp OK ( 2.35 sec) geo-phase-1.inp OK ( 14.38 sec) geo-phase-2.inp OK ( 0.14 sec) H2_KG-1.inp OK ( 0.98 sec) H2_KG-2.inp OK ( 3.01 sec) H2_H2O-xcLC.inp OK ( 3.32 sec) H2_H2O-xcLLP.inp OK ( 2.74 sec) H2_H2O-xcPW86.inp OK ( 2.20 sec) H2_H2O-xcPW91.inp OK ( 2.31 sec) H2_H2O-xcT92.inp OK ( 2.46 sec) H2_H2O_ks.inp OK ( 3.13 sec) H2_H2O_lsks.inp OK ( 2.03 sec) H2-none.inp OK ( 2.02 sec) H2_H2O-vdW.inp OK ( 2.46 sec) H2_H2O-lri.inp OK ( 8.21 sec) H2_H2O-kglri.inp OK ( 5.76 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-kg (47 of 265) done in 90.34 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp OK ( 5.31 sec) H2O_pbe_libxc_tddfpt-s.inp OK ( 16.28 sec) H2O_lda_libxc_tddfpt-s.inp OK ( 7.40 sec) H2O_pbe_libxc_tddfpt-t_uks.inp OK ( 19.39 sec) H2O-hybrid-b3lyp_libxc.inp OK ( 2.32 sec) H2O-hybrid-wb97mv-libxc.inp OK ( 8.08 sec) H2O-hybrid-cam-lda0.inp OK ( 2.18 sec) H2O_lda_libxc_tddfpt-t_uks.inp OK ( 13.49 sec) H2O-tpssx_libxc.inp OK ( 5.35 sec) diamond_br89_libxc_uks.inp OK ( 11.76 sec) diamond_br89_libxc.inp OK ( 10.04 sec) H2O-tpss_lsd.inp OK ( 10.87 sec) H2O-old_interface.inp OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-libxc (48 of 265) done in 113.65 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-xc 1He_PBE.inp OK ( 0.20 sec) 1He_PBEsol.inp OK ( 0.06 sec) 1He_PBE0.inp OK ( 0.06 sec) 1He_PBEsol0.inp OK ( 0.06 sec) 3He_PBE.inp OK ( 0.06 sec) 3He_PBEsol.inp OK ( 0.08 sec) 3He_PBE0.inp OK ( 0.08 sec) 3He_PBEsol0.inp OK ( 0.06 sec) 1Ne_PBE.inp OK ( 0.06 sec) 1Ne_PBEsol.inp OK ( 0.07 sec) 1Ne_PBE0.inp OK ( 0.08 sec) 1Ne_PBEsol0.inp OK ( 0.07 sec) 1H2_PBE.inp OK ( 8.83 sec) 3H2_PBE.inp OK ( 20.76 sec) 1H2_PBEsol.inp OK ( 16.98 sec) 3H2_PBEsol.inp OK ( 16.74 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-xc (49 of 265) done in 64.26 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp OK ( 18.16 sec) O2-UKS-NMR-2.inp OK ( 14.86 sec) O2-UKS-NMR-3.inp OK ( 12.41 sec) O2-UKS-NMR-4.inp OK ( 4.12 sec) O2-UKS-NMR-5.inp OK ( 16.66 sec) O2-UKS-NMR-6.inp OK ( 10.77 sec) O2-UKS-NMR-7.inp OK ( 12.07 sec) O2-UKS-NMR-8.inp OK ( 22.15 sec) O2-UKS-NMR-9.inp OK ( 21.15 sec) O2-UKS-NMR-10.inp OK ( 12.74 sec) O2-UKS-NMR-11.inp OK ( 14.07 sec) O2-UKS-NMR-12.inp OK ( 20.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-nmr-uks-1 (50 of 265) done in 179.95 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/SE/regtest-3-2 H2_check.inp OK ( 0.47 sec) O2.inp OK ( 5.83 sec) H2O-3.inp OK ( 23.60 sec) N3-rp_colvar.inp OK ( 36.73 sec) Periclase.inp OK ( 20.63 sec) Periclase_2.inp OK ( 13.62 sec) H2O-MNDO-KDSOd.inp OK ( 7.51 sec) LM-KSDO.inp OK ( 22.68 sec) LM-KSDO-D.inp OK ( 18.28 sec) SiO2.inp OK ( 29.98 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/SE/regtest-3-2 (51 of 265) done in 179.33 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp OK ( 31.96 sec) RPA_AXK_H2O_svd.inp OK ( 23.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ri-rpa-axk (52 of 265) done in 55.87 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-kp-1 c_1.inp OK ( 5.84 sec) c_2.inp OK ( 9.76 sec) c_3.inp OK ( 6.98 sec) c_4.inp OK ( 6.43 sec) c_5.inp OK ( 4.14 sec) c_6.inp OK ( 4.62 sec) c_gapw.inp OK ( 8.12 sec) c_gapwxc.inp OK ( 6.55 sec) cn_1.inp OK ( 10.76 sec) c_dos.inp OK ( 34.38 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-kp-1 (53 of 265) done in 97.59 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-almo-2 almo-fullx.inp OK ( 7.79 sec) almo-no-deloc.inp OK ( 4.40 sec) s-almo-no-deloc.inp OK ( 24.19 sec) s-almo-no-deloc-odd-ne.inp OK ( 15.83 sec) FH-chain.inp OK ( 6.41 sec) ion-pair.inp OK ( 45.52 sec) LiF.inp OK ( 28.69 sec) zero-electron-frag.inp OK ( 17.60 sec) matrix-iterate.inp OK ( 14.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-almo-2 (54 of 265) done in 164.90 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-lvlshift c2h2-gpw-inverse.inp OK ( 10.66 sec) c2h2-gpw-inverse.inp OK ( 5.76 sec) c2h2-gpw-off.inp OK ( 6.45 sec) c2h2-gpw-off.inp OK ( 7.00 sec) c2h2-gpw-reduce.inp OK ( 7.36 sec) c2h2-gpw-reduce.inp OK ( 6.93 sec) c2h2-gpw-restore.inp OK ( 6.88 sec) c2h2-gpw-restore.inp OK ( 6.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-lvlshift (55 of 265) done in 57.75 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp OK ( 38.58 sec) evGW_H2O_PBE_default_values.inp OK ( 5.03 sec) G0W0_H2O_PBE_GAPW.inp OK ( 44.63 sec) G0W0_H2O_PBE0.inp OK ( 15.09 sec) G0W0_H2O_PBE0_30_pts.inp OK ( 30.36 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp OK ( 5.52 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp OK ( 5.39 sec) G0W0_H2O_PBE_periodic.inp OK ( 65.63 sec) G0W0_OH_PBE.inp OK ( 14.79 sec) G0W0_kpoints_from_Gamma.inp OK ( 17.40 sec) G0W0_OH_PBE_svd.inp OK ( 9.39 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gw-cubic (56 of 265) done in 251.81 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp OK ( 18.68 sec) CH3-PBE0.inp OK ( 8.12 sec) CH3-PBE0_TC.inp OK ( 16.64 sec) CH4-HSE06.inp OK ( 7.67 sec) CH4-HSE06_2.inp OK ( 6.42 sec) CH4-HSE06_TC_2.inp OK ( 9.55 sec) CH4-rsLDA.inp OK ( 7.16 sec) CH4-PBE0.inp OK ( 4.96 sec) CH4-PBE0_TC.inp OK ( 9.30 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hfx-wfn-fitting (57 of 265) done in 88.49 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gapw H2O-gapw-gth.inp OK ( 3.24 sec) H2O-gapw-all.inp OK ( 2.28 sec) H2O-gapw-all_localize.inp OK ( 1.28 sec) H2O-gapw-all_localize_crazy.inp OK ( 0.69 sec) H2O-gapw-all_loc_list.inp OK ( 2.02 sec) H2O-gapwxc-gth.inp OK ( 2.26 sec) H2S-gapw.inp OK ( 1.89 sec) HF_gapw_all_LB.inp OK ( 1.89 sec) OF_gapw_all_lsd_LB.inp OK ( 4.25 sec) H-gapw-all.inp OK ( 1.00 sec) He2-all.inp OK ( 2.04 sec) He2-all-md.inp OK ( 6.49 sec) H2O-gapw-gth-pvh.inp OK ( 1.11 sec) H2O-gapw-all_noortho.inp OK ( 1.54 sec) H2O-gapw-all_localize_noortho.inp OK ( 0.66 sec) H2O-gapw-all_localize_crazy_noortho.inp OK ( 0.95 sec) Be_GAPW.inp OK ( 1.57 sec) Na_atom.inp OK ( 5.56 sec) h2o_dist.inp OK ( 1.44 sec) H2S-gapw-gop.inp OK ( 3.37 sec) H2S-gapw-ot.inp OK ( 2.46 sec) H2S-gapw-gop-ot.inp OK ( 3.13 sec) xrd.inp OK ( 1.36 sec) HF_gapw_TPSS.inp OK ( 29.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gapw (58 of 265) done in 82.35 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp OK ( 25.11 sec) ZrF2-PM6.inp OK ( 8.77 sec) Hg_cat.inp OK ( 0.51 sec) Hg_dicat.inp OK ( 0.19 sec) Hg_dicat2.inp OK ( 0.17 sec) Hg_dicat3.inp OK ( 0.20 sec) Fe2.inp OK ( 0.79 sec) FeC.inp OK ( 1.83 sec) FeH_1cat.inp OK ( 1.67 sec) FeH_7cat.inp OK ( 0.79 sec) FeH_8cat.inp OK ( 0.38 sec) FeH_9cat.inp OK ( 0.07 sec) Pt-cis-2xpet3Cl2-si.inp OK ( 8.19 sec) Pt-cis-2xpet3Cl2-si-noc.inp OK ( 6.06 sec) CH3Cl2.inp OK ( 7.25 sec) c2h5cl.inp OK ( 68.72 sec) sio2.inp OK ( 18.51 sec) stp1.inp OK ( 4.97 sec) stp2.inp OK ( 1.32 sec) stp3.inp OK ( 1.05 sec) stp4.inp OK ( 0.87 sec) stp6.inp OK ( 0.44 sec) scan_zn_1w_cp2k.inp OK ( 7.52 sec) zn_1w_debug.inp OK ( 31.37 sec) H2O-32.inp OK ( 3.19 sec) O2-UKS-MNDO-relax_multip.inp OK ( 1.08 sec) 2h2o_disp1.inp OK ( 0.57 sec) 2h2o_disp2.inp OK ( 0.36 sec) 2h2o_disp3.inp OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/SE/regtest-2-2 (59 of 265) done in 202.75 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gapw-1 CO.inp OK ( 3.21 sec) CO_xastphh.inp OK ( 10.41 sec) CO_xastphh_r.inp OK ( 4.51 sec) CO_xastpfh.inp OK ( 4.83 sec) CH3SH_xastpfh_overlap.inp OK ( 43.81 sec) CH3SH_xastpfh_list.inp OK ( 7.39 sec) c8_pmix_gapw_all.inp OK ( 7.70 sec) c8_pmix_gapw_all_xashh.inp OK ( 24.24 sec) c8_broy_gapw_all.inp OK ( 1.34 sec) c8_broy_gapw_all_xashh.inp OK ( 11.68 sec) CO_xastpfh_gsot.inp OK ( 12.86 sec) CO_xastpflex.inp OK ( 10.31 sec) CO_xastpflex_c0.3l0.7.inp OK ( 1.63 sec) CO_xastpflex_c0.3.inp OK ( 1.63 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gapw-1 (60 of 265) done in 145.55 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hfx-periodic H2O-trunc-2.inp OK ( 4.57 sec) H2O-trunc-auto.inp OK ( 2.60 sec) H2O-coul-0.inp OK ( 2.19 sec) H2O-trunc-auto-md.inp OK ( 6.54 sec) CH3-trunc-auto.inp OK ( 6.52 sec) CH3-trunc-1.inp OK ( 7.85 sec) CH3-trunc-auto-md.inp OK ( 8.15 sec) CH3-coul-0.inp OK ( 3.91 sec) h2o-respa.inp OK ( 21.06 sec) h2o-respa_restart.inp OK ( 12.22 sec) H2O-id-auto.inp OK ( 2.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hfx-periodic (61 of 265) done in 77.72 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/SE/regtest water_3.inp OK ( 1.92 sec) mol.inp OK ( 15.15 sec) h2_dbg_0.inp OK ( 0.51 sec) h2_dbg_1.inp OK ( 0.25 sec) h2_dbg_-2_2.inp OK ( 0.15 sec) h2_dbg_-2.inp OK ( 0.43 sec) water_3_fdbg.inp OK ( 3.82 sec) water_3_fdbg_inv.inp OK ( 4.14 sec) water_3_full.inp OK ( 3.09 sec) water_3_full_num.inp OK ( 3.04 sec) water_3_NOwalls.inp OK ( 7.40 sec) water_3_walls.inp OK ( 6.75 sec) water_3_walls_q.inp OK ( 8.25 sec) zwitt.inp OK ( 9.81 sec) mol_CSVR_gen1.inp OK ( 5.67 sec) mol_CSVR_gen2.inp OK ( 5.42 sec) mol_CSVR_gen3.inp OK ( 5.34 sec) mol_sph_cut.inp OK ( 6.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/SE/regtest (62 of 265) done in 87.20 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp OK ( 21.21 sec) CH2Oplus_tddfpt_stda-lsd.inp OK ( 17.87 sec) CH2O_tddfpt_stda-pbe-s.inp OK ( 3.04 sec) CH2O_tddfpt_stda-xtb-s.inp OK ( 2.54 sec) CH2O_stda-xtb-s.inp OK ( 0.52 sec) H2O_tddfpt_stda-pbe-s.inp OK ( 7.67 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp OK ( 7.84 sec) H2O_tddfpt_stda-pbe-t.inp OK ( 2.40 sec) H2O_tddfpt_stda-pbe0-s.inp OK ( 3.69 sec) H2O_tddfpt_stda-pbe0-t.inp OK ( 3.21 sec) H2O_tddfpt_stda-s-1.inp OK ( 1.14 sec) NO_tddfpt_stda-s-1.inp OK ( 4.99 sec) water_xTB.inp OK ( 9.63 sec) water_xTBi_NTO.inp OK ( 7.04 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-tddfpt-stda (63 of 265) done in 92.78 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-opt geo_opt_bfgs.inp OK ( 2.30 sec) geo_opt_cg_2pnt.inp OK ( 0.81 sec) geo_opt_cg_fit.inp OK ( 1.43 sec) geo_opt_cg_gold.inp OK ( 1.53 sec) geo_opt_lbfgs.inp OK ( 0.31 sec) cell_opt_direct_bfgs.inp OK ( 1.43 sec) cell_opt_direct_cg_2pnt.inp OK ( 1.15 sec) cell_opt_direct_cg_gold.inp OK ( 3.07 sec) cell_opt_direct_lbfgs.inp OK ( 0.67 sec) cell_opt_bfgs_geo_opt_bfgs.inp OK ( 9.43 sec) cell_opt_bfgs_geo_opt_lbfgs.inp OK ( 3.52 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp OK ( 6.43 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp OK ( 4.52 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp OK ( 1.41 sec) cs_geo_opt_bfgs.inp OK ( 1.35 sec) cs_geo_opt_cg_2pnt.inp OK ( 0.68 sec) cs_geo_opt_cg_fit.inp OK ( 1.78 sec) cs_geo_opt_cg_gold.inp OK ( 1.87 sec) cs_geo_opt_lbfgs.inp OK ( 0.42 sec) cs_cell_opt_direct_bfgs.inp OK ( 1.61 sec) cs_cell_opt_direct_cg_2pnt.inp OK ( 0.92 sec) cs_cell_opt_direct_cg_gold.inp OK ( 2.46 sec) cs_cell_opt_direct_lbfgs.inp OK ( 0.53 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp OK ( 3.74 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp OK ( 1.21 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp OK ( 2.65 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp OK ( 2.06 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp OK ( 1.56 sec) mc_cs_geo_opt_lbfgs.inp OK ( 0.80 sec) cell_sym_cubic.inp OK ( 2.49 sec) cell_sym_hexagonal.inp OK ( 3.12 sec) cell_sym_monoclinic.inp OK ( 3.10 sec) cell_sym_monoclinic_gamma_ab.inp OK ( 2.75 sec) cell_sym_none.inp OK ( 2.41 sec) cell_sym_orthorhombic.inp OK ( 2.11 sec) cell_sym_rhombohedral.inp OK ( 1.89 sec) cell_sym_tetragonal_ab.inp OK ( 1.99 sec) cell_sym_tetragonal_ac.inp OK ( 2.14 sec) cell_sym_tetragonal_bc.inp OK ( 1.70 sec) cell_sym_tetragonal.inp OK ( 2.02 sec) cell_sym_triclinic.inp OK ( 2.70 sec) cell_opt_constraint_none.inp OK ( 1.31 sec) cell_opt_constraint_xy.inp OK ( 1.23 sec) cell_opt_constraint_z.inp OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-opt (64 of 265) done in 93.87 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/MC/regtest MC_QS.inp OK ( 4.54 sec) MC_QS_restart.inp OK ( 2.22 sec) GEMC_NpT_box1.inp OK ( 1.45 sec) GEMC_NVT_box1.inp OK ( 1.78 sec) GEMC_swap_box1.inp OK ( 2.58 sec) canonical.inp OK ( 0.20 sec) canonical_bias.inp OK ( 0.46 sec) virial.inp OK ( 0.71 sec) hmc.inp OK ( 10.34 sec) MC_QS_cluster.inp OK ( 22.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/MC/regtest (65 of 265) done in 47.19 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-negf-fft li_chain_kp.inp OK ( 24.45 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-negf-fft (66 of 265) done in 24.45 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-nmr-6 ch4-gapw-1.inp OK ( 6.24 sec) ch4-gapw-2.inp OK ( 1.99 sec) ch4-gapw-3.inp OK ( 4.05 sec) ch4-gapw-4.inp OK ( 6.36 sec) ch4-gapw-5.inp OK ( 3.01 sec) no-gapw-1.inp OK ( 13.93 sec) no-gapw-2.inp OK ( 3.49 sec) no-gapw-3.inp OK ( 4.97 sec) no-gapw-4.inp OK ( 8.06 sec) no-gapw-5.inp OK ( 3.26 sec) ch4-gapw-1-distributed.inp OK ( 4.77 sec) ch4-gapw-1-replicated.inp OK ( 4.37 sec) no-gapw-1-distributed.inp OK ( 9.66 sec) no-gapw-1-replicated.inp OK ( 8.92 sec) w2_qmmm-1.inp OK ( 4.81 sec) w2_qmmm-2.inp OK ( 4.34 sec) w2_qmmm-3.inp OK ( 2.74 sec) ch4-gapw-gpw-1.inp OK ( 2.92 sec) no-gapw-gpw-1.inp OK ( 13.95 sec) h2-gapw-1.inp OK ( 4.44 sec) ch3m-gapw-1.inp OK ( 8.14 sec) ch3p-gapw-1.inp OK ( 9.23 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-nmr-6 (67 of 265) done in 133.67 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-1 Ar.inp OK ( 1.86 sec) NO2_lsd.inp OK ( 3.98 sec) Ar-2.inp OK ( 1.46 sec) Ar-3.inp OK ( 1.16 sec) H2O_tddfpt.inp OK ( 15.72 sec) H2O-tddfpt-saop.inp OK ( 22.24 sec) Ar-4.inp OK ( 1.01 sec) Ar-5.inp OK ( 0.56 sec) pyridine.inp OK ( 3.32 sec) Ar-12.inp OK ( 0.31 sec) Ar-6.inp OK ( 1.21 sec) Ar-7.inp OK ( 0.49 sec) Ar-8.inp OK ( 0.60 sec) Ar-9.inp OK ( 0.77 sec) Ar-10.inp OK ( 0.64 sec) Ar-11.inp OK ( 0.74 sec) Ar-13.inp OK ( 1.48 sec) K2.inp OK ( 1.75 sec) H2.inp OK ( 1.01 sec) H2O-geoopt.inp OK ( 2.44 sec) H2O-fixed.inp OK ( 2.35 sec) h2o_dip_berry.inp OK ( 1.77 sec) h2o_dip_iso.inp OK ( 0.87 sec) H2-inpp.inp OK ( 0.62 sec) vdW_PP_GRIMME.inp OK ( 0.94 sec) core_pp_1.inp OK ( 0.60 sec) core_pp_2.inp OK ( 1.41 sec) vdW_PP_GRIMME_p1.inp OK ( 0.30 sec) vdW_PP_GRIMME_p2.inp OK ( 1.29 sec) Ar-fine-1.inp OK ( 1.46 sec) H2O-none.inp OK ( 1.23 sec) H2O-noheader.inp OK ( 0.64 sec) h4.t1.inp OK ( 0.68 sec) h4.t2.inp OK ( 0.67 sec) h4.t3.inp OK ( 1.10 sec) h4.t4.inp OK ( 1.06 sec) h4.t5.inp OK ( 0.67 sec) h2.t1.inp OK ( 12.51 sec) h2.t2.inp OK ( 12.18 sec) Li2-0-SCF-PBE.inp OK ( 22.55 sec) Li2-1-nSCF-EV.inp OK ( 1.27 sec) Li2-2-nSCF-EV93.inp OK ( 0.82 sec) Li2-3-nSCF-EV93.inp OK ( 0.93 sec) Li2-4-nSCF-EV93.inp OK ( 0.86 sec) Ne_debug.inp OK ( 6.08 sec) ghost_md.inp OK ( 2.55 sec) hf.inp OK ( 8.23 sec) He_PBE.inp OK ( 4.24 sec) h2q.inp OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-1 (68 of 265) done in 153.47 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ri-mp2 RI_MP2_H2O.inp OK ( 12.25 sec) RI_MP2_H2O_MME.inp OK ( 4.92 sec) RI_MP2_H2O_NONORTHO_MME.inp OK ( 11.36 sec) RI_MP2_CH3.inp OK ( 18.72 sec) opt_basis_O_ext_init.inp OK ( 22.26 sec) opt_basis_O_auto_gen.inp OK ( 19.64 sec) opt_basis_O_num_func.inp OK ( 18.15 sec) RI_MP2_CH3_auto.inp OK ( 15.25 sec) RI_MP2_H2O_svd.inp OK ( 4.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ri-mp2 (69 of 265) done in 127.44 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/xTB/regtest-debug ch2o_t01.inp OK ( 5.90 sec) ch2o_t02.inp OK ( 2.95 sec) ch2o_t03.inp OK ( 5.20 sec) ch2o_t04.inp OK ( 6.78 sec) ch2o_t05.inp OK ( 3.39 sec) ch2o_t06.inp OK ( 6.00 sec) ch3br_nonbond_2.inp OK ( 21.17 sec) ch3br_nonbond.inp OK ( 0.98 sec) ch3br_atprop_nonbond.inp OK ( 21.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/xTB/regtest-debug (70 of 265) done in 73.45 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp OK ( 13.56 sec) 2H2O-BLOCKED-PURIFY-OFF.inp OK ( 10.27 sec) 2H2O-BLOCKED-PURIFY-FULL.inp OK ( 7.96 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp OK ( 7.30 sec) MD-1.inp OK ( 35.04 sec) MD-2_OT.inp OK ( 22.33 sec) MD-2_no_OT.inp OK ( 16.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-admm-4 (71 of 265) done in 112.55 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-negf li_chain.inp OK ( 17.76 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-negf (72 of 265) done in 17.76 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp OK ( 2.03 sec) multipole_dip_qu.dbg_f_real.inp OK ( 2.70 sec) multipole_dip_qu.dbg_f_rec.inp OK ( 1.37 sec) multipole_dipole.dbg_f.inp OK ( 0.98 sec) multipole_dipole.dbg_f_real.inp OK ( 1.03 sec) multipole_dipole.dbg_f_rec.inp OK ( 1.91 sec) multipole_quadrupole.dbg_f.inp OK ( 1.41 sec) multipole_quadrupole.dbg_f_real.inp OK ( 3.09 sec) multipole_quadrupole.dbg_f_rec.inp OK ( 2.33 sec) deca_ala_avg2.inp OK ( 0.41 sec) deca_ala_noavg.inp OK ( 0.24 sec) multipole_ch_dip.dbg_st.inp OK ( 1.51 sec) multipole_ch_dip_qu.dbg_st.inp OK ( 0.99 sec) multipole_ch_qu.dbg_st.inp OK ( 0.85 sec) multipole_charge.dbg_st.inp OK ( 0.29 sec) multipole_dip_qu.dbg_st.inp OK ( 0.85 sec) multipole_dipole.dbg_st.inp OK ( 1.39 sec) multipole_quadrupole.dbg_st.inp OK ( 1.71 sec) water_charge_no_array.inp OK ( 1.76 sec) water_charge_array.inp OK ( 2.43 sec) water_charge_no_array_ewald.inp OK ( 0.72 sec) water_charge_array_ewald.inp OK ( 0.77 sec) water_charge_no_array_pme.inp OK ( 2.33 sec) water_charge_array_pme.inp OK ( 2.71 sec) argon_atprop.inp OK ( 1.13 sec) water_atprop_spme.inp OK ( 4.43 sec) water_atprop_pme.inp OK ( 7.38 sec) water_atprop_ewald.inp OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-1-4 (73 of 265) done in 49.62 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gapw-4 CO.inp OK ( 2.46 sec) CO_xastpxfh.inp OK ( 11.21 sec) CO_xastpxfh_locall.inp OK ( 3.84 sec) CO_xastpxfh_150Ry.inp OK ( 3.97 sec) CO_xastpxfh_pdos.inp OK ( 10.90 sec) H2O_gpw.inp OK ( 7.30 sec) Ne-BP.inp OK ( 1.63 sec) H2O_gpw_full_gapw.inp OK ( 5.23 sec) H2O_Onopaw.inp OK ( 6.29 sec) H2O_allnopaw.inp OK ( 105.27 sec) H2O_Hnopaw_pp.inp OK ( 1.81 sec) H_hf_gapw_forcepaw.inp OK ( 1.28 sec) H_hf_gapw_nopaw.inp OK ( 1.06 sec) H_hf_gapw_nopaw_full.inp OK ( 1.08 sec) H2O_Onopaw_gop.inp OK ( 5.50 sec) Fe.inp OK ( 4.31 sec) H2O_constant_extpot_GAPW.inp OK ( 3.78 sec) H2O_uniform_efield_GAPW.inp OK ( 5.04 sec) O2_xas_beta_spin.inp OK ( 10.02 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gapw-4 (74 of 265) done in 192.00 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-dft-vdw-corr-3 argon05.inp OK ( 20.98 sec) argon06.inp OK ( 9.37 sec) argon07.inp OK ( 15.63 sec) argon08.inp OK ( 14.96 sec) argon09.inp OK ( 10.68 sec) argon10.inp OK ( 11.25 sec) argon11.inp OK ( 14.24 sec) argon12.inp OK ( 12.06 sec) argon13.inp OK ( 6.69 sec) argon14.inp OK ( 2.21 sec) argon-beef.inp OK ( 13.97 sec) dftd3bj_t1.inp OK ( 0.76 sec) dftd3bj_t2.inp OK ( 1.95 sec) dftd3bj_t3.inp OK ( 5.15 sec) dftd3bj_t4.inp OK ( 3.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-dft-vdw-corr-3 (75 of 265) done in 143.80 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-lrigpw-2 2H2O_dpa_1.inp OK ( 7.80 sec) 2H2O_dpa_2.inp OK ( 5.16 sec) 2H2O_dpa_3.inp OK ( 5.60 sec) 2H2O_dpa_4.inp OK ( 4.87 sec) 2H2O_dpa_5.inp OK ( 9.68 sec) 2H2O_dpa_6.inp OK ( 6.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-lrigpw-2 (76 of 265) done in 39.44 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-almo-md almo-md-full-scf.inp OK ( 12.95 sec) almo-md-full-x-then-scf.inp OK ( 17.31 sec) almo-md-no-aspc.inp OK ( 6.35 sec) xalmo-scf-md.inp OK ( 11.21 sec) almo-md.inp OK ( 6.61 sec) almo-md-wannier.inp OK ( 6.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-almo-md (77 of 265) done in 60.42 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp OK ( 15.16 sec) ch2o_pbe_rks_t_tddfpt.inp OK ( 5.66 sec) ch2o_pbe0_rks_s_tddfpt.inp OK ( 13.75 sec) ch2o_pbe0_rks_t_tddfpt.inp OK ( 5.89 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp OK ( 11.34 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp OK ( 7.93 sec) no_pbe_uks_d_tddfpt.inp OK ( 9.38 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-tddfpt-2 (78 of 265) done in 69.11 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/SE/regtest-2-1 H2O-MNDO.inp OK ( 1.28 sec) c2h4.inp OK ( 0.90 sec) ch2o.inp OK ( 0.35 sec) ch4.inp OK ( 0.29 sec) ch4-restart.inp OK ( 0.19 sec) h2o.inp OK ( 0.60 sec) h2o_lsd.inp OK ( 0.82 sec) h2op.inp OK ( 0.65 sec) hcn.inp OK ( 0.91 sec) hf.inp OK ( 0.67 sec) nh4.inp OK ( 0.35 sec) st.inp OK ( 4.16 sec) ch4-ot.inp OK ( 0.91 sec) h2o_lsd-ot.inp OK ( 13.24 sec) O-ROKS.inp OK ( 0.20 sec) O2-ROKS.inp OK ( 1.77 sec) NO2-ROKS.inp OK ( 1.78 sec) hf_z.inp OK ( 1.12 sec) h2o_meta.inp OK ( 7.63 sec) H2O-PDDG.inp OK ( 0.20 sec) b2h6_pm6.inp OK ( 0.67 sec) ch2o_pm6.inp OK ( 0.58 sec) hcn_pm6.inp OK ( 0.67 sec) md.inp OK ( 4.50 sec) O2-ROKS-PM6.inp OK ( 1.12 sec) hcl.inp OK ( 9.28 sec) hcl_ot.inp OK ( 24.16 sec) hcl_z.inp OK ( 4.86 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/SE/regtest-2-1 (79 of 265) done in 83.86 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-pao-4 H2_dist_0.7_pao.inp OK ( 20.81 sec) H2_dist_0.9_pao.inp OK ( 19.29 sec) H2_dist_1.2_pao.inp OK ( 13.16 sec) H2_dist_0.9_GP.inp OK ( 0.59 sec) H2_dist_0.9_NN.inp OK ( 2.69 sec) H2_dist_0.9_LAZY.inp OK ( 0.65 sec) H2_GP_pot_checkforces.inp OK ( 3.73 sec) H2_GP_overlap_checkforces.inp OK ( 3.49 sec) H2_GP_r12_checkforces.inp OK ( 3.49 sec) H2_LAZY_checkforces.inp OK ( 3.55 sec) H2_NN_r12_checkforces.inp OK ( 5.97 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-pao-4 (80 of 265) done in 77.42 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-pol H2O-dimer-dangchang.inp OK ( 0.49 sec) H2OandI-dangchang.inp OK ( 7.44 sec) deca_cg.inp OK ( 0.35 sec) deca_sc.inp OK ( 0.48 sec) ethanol_cg.inp OK ( 0.18 sec) ethanol_sc.inp OK ( 0.13 sec) nacl_cg.inp OK ( 1.00 sec) nacl_sc.inp OK ( 1.67 sec) quartz_cg.inp OK ( 12.62 sec) quartz_sc.inp OK ( 10.97 sec) flibe.inp OK ( 0.19 sec) fli_small1.inp OK ( 0.11 sec) fli_small2.inp OK ( 0.10 sec) fli_small3.inp OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-pol (81 of 265) done in 35.82 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ps-implicit-1-1 Ar_periodic.inp OK ( 6.79 sec) Ar_mixed_periodic_aa_planar.inp OK ( 4.79 sec) Ar_mixed_cuboidal.inp OK ( 6.13 sec) Ar_mixed_cylindrical.inp OK ( 6.86 sec) Ar_neumann_x_periodic_yz.inp OK ( 1.96 sec) Ar_neumann_z_periodic_xy.inp OK ( 2.08 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp OK ( 3.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ps-implicit-1-1 (82 of 265) done in 31.69 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp OK ( 4.58 sec) HeH-water-cdft-state-1.inp OK ( 7.45 sec) HeH-water-cdft-state-2.inp OK ( 6.92 sec) HeH-water-mixed-cdft-1.inp OK ( 2.10 sec) HeH-water-mixed-cdft-2.inp OK ( 4.04 sec) HeH-water-mixed-cdft-3.inp OK ( 5.33 sec) HeH-water-mixed-cdft-4.inp OK ( 11.73 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/QS/regtest-cdft (83 of 265) done in 42.15 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/SE/regtest-3-4 SiO2_lr_quad.inp OK ( 11.34 sec) Al2O3.inp OK ( 19.91 sec) gly_noangvel.inp OK ( 9.51 sec) Co_complex.inp OK ( 8.21 sec) N3_rp_md.inp OK ( 30.97 sec) N3_dp_md.inp OK ( 12.36 sec) N3_rp_dp_md.inp OK ( 12.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/SE/regtest-3-4 (84 of 265) done in 104.40 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-nmr-4 he-gapw-1.inp OK ( 1.68 sec) h2o-gapw-1.inp OK ( 5.54 sec) ch4-gapw-1.inp OK ( 5.49 sec) o2-gapw-uks-1.inp OK ( 13.72 sec) he-gapw-no-soft-1.inp OK ( 1.00 sec) c2h2_list-1.inp OK ( 5.66 sec) no_list-1.inp OK ( 12.96 sec) h2o-no2-selected-states-1.inp OK ( 21.32 sec) h2o-no2-selected-states-2.inp OK ( 13.02 sec) w2_3-selected-states-1.inp OK ( 6.82 sec) w2_3-selected-states-2.inp OK ( 1.68 sec) ch4-gapw-restart-1.inp OK ( 3.29 sec) o2-gapw-uks-restart-1.inp OK ( 14.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-nmr-4 (85 of 265) done in 106.36 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-mp2-stress H2O_stress_an.inp OK ( 7.42 sec) H2O_stress_numdiag_mme.inp OK ( 12.33 sec) H2_stress_num.inp OK ( 9.35 sec) H2_stress_num_mme.inp OK ( 10.15 sec) CH3_stress_an.inp OK ( 12.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-mp2-stress (86 of 265) done in 51.58 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp OK ( 10.03 sec) H2O-ri-rpa-lr-mme.inp OK ( 11.54 sec) H2O-rpa-axk-lr.inp OK ( 15.09 sec) H2O-rpa-cubic-lr.inp OK ( 25.33 sec) H2O-rpa-cubic-lr-mme.inp OK ( 8.94 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-rpa-lr (87 of 265) done in 70.94 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hfx-ri H2O-hfx-coulomb.inp OK ( 51.32 sec) H2O-hfx-identity.inp OK ( 6.67 sec) H2O-hfx-periodic-ri-truncated.inp OK ( 27.25 sec) H2O-hybrid-b3lyp.inp OK ( 1.13 sec) CH-hfx-ri-mo.inp OK ( 10.60 sec) CH-hfx-ri-rho.inp OK ( 31.93 sec) CH3-ADMM.inp OK ( 16.30 sec) CH3-hfx-converged.inp OK ( 50.08 sec) Ne-hybrid-periodic-shortrange.inp OK ( 34.63 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hfx-ri (88 of 265) done in 229.91 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gw G0W0_H2O_PBE0.inp OK ( 23.11 sec) G0W0_H2O_PBE0_ADMM.inp OK ( 5.30 sec) evGW_H2O_PBE.inp OK ( 3.92 sec) evGW_H2O_PBE_Fermi_level_offset.inp OK ( 25.33 sec) evGW_OH_PBE.inp OK ( 10.27 sec) evGW_H2O_PBE_RI_HFX.inp OK ( 2.73 sec) G0W0_H2O_PBE_periodic.inp OK ( 29.76 sec) G0W0_H2O_PBE_pade.inp OK ( 2.58 sec) evGW_OH_PBE_svd.inp OK ( 8.35 sec) evGW_H2O_PBE_RI_HFX_svd.inp OK ( 7.52 sec) scGW0_H2O_PBE.inp OK ( 4.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gw (89 of 265) done in 122.96 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-15 metadyn1.inp OK ( 0.60 sec) metadyn2.inp OK ( 0.30 sec) metadyn3.inp OK ( 0.45 sec) metadyn4.inp OK ( 0.32 sec) metadyn5.inp OK ( 0.31 sec) metadyn6.inp OK ( 0.30 sec) metadyn7.inp OK ( 0.41 sec) metadyn8.inp OK ( 0.42 sec) fixed_points.inp OK ( 0.07 sec) mtd_test0.inp OK ( 5.44 sec) mtd_test0_hill.inp OK ( 6.20 sec) mtd_test0_cuthill.inp OK ( 6.53 sec) mtd_test0_hillslow.inp OK ( 5.86 sec) mtd_test0_cuthillslow.inp OK ( 5.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-15 (90 of 265) done in 32.56 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-nmr-1 H2O-NMR-1.inp OK ( 6.86 sec) H2O-NMR-1_rst.inp OK ( 2.78 sec) H2O-NMR-2.inp OK ( 5.45 sec) H2O-NMR-3.inp OK ( 6.77 sec) H2O-NMR-4.inp OK ( 2.49 sec) H2O-NMR-5.inp OK ( 4.25 sec) H2O-NMR-6.inp OK ( 4.55 sec) H2O-NMR-7.inp OK ( 3.84 sec) H2O-NMR-8.inp OK ( 5.84 sec) H2O-NMR-9.inp OK ( 5.55 sec) H2O-NMR-10.inp OK ( 5.96 sec) H2O-NMR-11.inp OK ( 7.38 sec) H2O-NMR-12.inp OK ( 5.42 sec) H2O-NMR-1-postene.inp OK ( 6.14 sec) H2O-NMR-1-postgeo.inp OK ( 23.55 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-nmr-1 (91 of 265) done in 96.83 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-tddfpt-3 ch2o_t1.inp OK ( 17.99 sec) ch2o_t2.inp OK ( 14.90 sec) ch2o_t3.inp OK ( 9.60 sec) ch2o_t4.inp OK ( 5.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-tddfpt-3 (92 of 265) done in 48.37 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ot-1 H2O.inp OK ( 4.47 sec) H2O-print.inp OK ( 8.07 sec) H2O-OT-1.inp OK ( 2.88 sec) H2O-OT-2.inp OK ( 2.59 sec) H2O-OT-3.inp OK ( 6.83 sec) H2O-OT-4.inp OK ( 1.43 sec) H2O-OT-5.inp OK ( 1.04 sec) H2O-OT-6.inp OK ( 3.95 sec) H2-1.inp OK ( 2.49 sec) H2-2.inp OK ( 1.49 sec) H2-3.inp OK ( 1.46 sec) Ar-14.inp OK ( 0.45 sec) Ar-15.inp OK ( 0.71 sec) Ar-16.inp OK ( 0.49 sec) Ar-17.inp OK ( 0.63 sec) Ar-18.inp OK ( 0.44 sec) Ar-19.inp OK ( 0.66 sec) Ar-20.inp OK ( 0.53 sec) Ar-21.inp OK ( 0.69 sec) H2O-7.inp OK ( 0.65 sec) H2O-8.inp OK ( 3.01 sec) H2O-9.inp OK ( 1.49 sec) H2O-10.inp OK ( 1.73 sec) H2O-OT-ASPC-1.inp OK ( 3.51 sec) H2O-OT-ASPC-2.inp OK ( 2.46 sec) H2O-OT-ASPC-3.inp OK ( 3.37 sec) H2O-OT-ASPC-4.inp OK ( 3.17 sec) H2O-OT-ASPC-5.inp OK ( 2.10 sec) H2O-OT-ASPC-6.inp OK ( 1.76 sec) H2O-bs_input.inp OK ( 2.36 sec) H2O-broyden-1.inp OK ( 3.31 sec) H2O-broyden-2.inp OK ( 3.27 sec) H2O-inverse_up.inp OK ( 3.14 sec) H2O-magnetic.inp OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ot-1 (93 of 265) done in 78.21 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp OK ( 2.54 sec) dftd3_t5.inp OK ( 2.34 sec) dftd3_t6.inp OK ( 5.87 sec) dftd3_t7.inp OK ( 4.93 sec) dftd3_t8.inp OK ( 4.74 sec) dftd3_t9.inp OK ( 1.75 sec) dftd3_t10.inp OK ( 1.92 sec) dftd3_t11.inp OK ( 4.99 sec) dftd3_t12.inp OK ( 1.92 sec) dftd3_t13.inp OK ( 0.81 sec) dftd3_t14.inp OK ( 0.78 sec) dftd3_t15.inp OK ( 0.88 sec) dftd3_t16.inp OK ( 2.01 sec) argon-vdW-DF1.inp OK ( 2.26 sec) argon-vdW-DF2.inp OK ( 1.37 sec) argon-vdW-DF-cx.inp OK ( 1.51 sec) argon-vdW-DF1-C09.inp OK ( 1.22 sec) argon-vdW-DF-optB88.inp OK ( 1.87 sec) argon-vdW-DF-optPBE.inp OK ( 2.28 sec) argon-vdW-DF2-b86r.inp OK ( 1.63 sec) argon-vdW-DF-cx0p.inp OK ( 4.35 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-dft-vdw-corr-2 (94 of 265) done in 51.98 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-lrigpw H2He_tz2p_lri.inp OK ( 5.12 sec) H2_tz2p_lri_diag.inp OK ( 1.55 sec) H2_tz2p_lri_ot.inp OK ( 1.95 sec) O2_opt_lribas.inp OK ( 3.65 sec) O2_opt_lribas_contract.inp OK ( 2.67 sec) O2_debug_ints.inp OK ( 1.79 sec) H2O_lri_stress.inp OK ( 3.00 sec) H2O_lri_inv_autoselect.inp OK ( 1.11 sec) H2O_lri_shg.inp OK ( 2.65 sec) H2O_lri_molopt.inp OK ( 6.38 sec) H2O_lri_ppl.inp OK ( 4.02 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-lrigpw (95 of 265) done in 33.87 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/SE/regtest H2O-MNDO.inp OK ( 1.25 sec) c2h4.inp OK ( 0.98 sec) ch2o.inp OK ( 0.29 sec) ch4.inp OK ( 0.37 sec) ch4-restart.inp OK ( 0.22 sec) h2o.inp OK ( 0.48 sec) h2o_lsd.inp OK ( 0.97 sec) h2op.inp OK ( 0.99 sec) hcn.inp OK ( 0.84 sec) hf.inp OK ( 0.62 sec) nh4.inp OK ( 0.45 sec) st.inp OK ( 5.07 sec) ch4-ot.inp OK ( 1.04 sec) h2o_lsd-ot.inp OK ( 12.53 sec) O-ROKS.inp OK ( 0.21 sec) O2-ROKS.inp OK ( 1.84 sec) NO2-ROKS.inp OK ( 1.90 sec) c2h4_rm1.inp OK ( 0.30 sec) h2op_2.inp OK ( 3.37 sec) h2po4.inp OK ( 11.07 sec) geom.inp OK ( 13.83 sec) b2h6_pm6.inp OK ( 0.63 sec) ch2o_pm6.inp OK ( 0.54 sec) hcn_pm6.inp OK ( 0.46 sec) H2O-MNDOD.inp OK ( 0.57 sec) hcl.inp OK ( 0.74 sec) brcl.inp OK ( 0.87 sec) sih_x.inp OK ( 0.45 sec) sih_y.inp OK ( 0.21 sec) tio.inp OK ( 0.82 sec) tio_noheader.inp OK ( 0.22 sec) H2O-MNDO-si.inp OK ( 0.19 sec) H2O-MNDO-si-nc.inp OK ( 0.19 sec) h2o_gks.inp OK ( 0.48 sec) h2o_gks_p.inp OK ( 1.82 sec) h2o_gks_e.inp OK ( 1.36 sec) ice-ewald-mol.inp OK ( 0.93 sec) ice-ewald-nomol.inp OK ( 1.07 sec) ice-ewald-r_cut.inp OK ( 0.86 sec) dimer_atprop.inp OK ( 4.15 sec) h2o_vib.inp OK ( 4.04 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/SE/regtest (96 of 265) done in 79.24 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-5 JAC.inp OK ( 10.06 sec) JAC_us.inp OK ( 9.86 sec) JAC_gen.inp OK ( 10.18 sec) arginine.inp OK ( 0.34 sec) arginine0.inp OK ( 0.26 sec) arginine_crossC.inp OK ( 0.26 sec) water_reord.inp OK ( 1.11 sec) phenobenz.inp OK ( 0.44 sec) liquid.inp OK ( 1.11 sec) wat125.inp OK ( 0.47 sec) wat125_Tanneal.inp OK ( 0.45 sec) wat125_Tanneal_restart.inp OK ( 0.52 sec) argon_GENPOT.inp OK ( 0.92 sec) H2O-1-GENPOT.inp OK ( 0.27 sec) H2O-1-GENPOT-2.inp OK ( 0.38 sec) argon_GENPOT_fcc-ql.inp OK ( 0.34 sec) H2OFe-5_75.inp OK ( 0.76 sec) acn-2.inp OK ( 0.95 sec) H2OFe-5_75-2.inp OK ( 0.40 sec) I3.inp OK ( 0.21 sec) water_tip4p.inp OK ( 1.21 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-5 (97 of 265) done in 40.50 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-epr-1 NO2-EPR-1.inp OK ( 24.83 sec) NO2-EPR-2.inp OK ( 20.10 sec) NO2-EPR-3.inp OK ( 18.94 sec) NO2-EPR-keys-1.inp OK ( 11.62 sec) H2Om.inp OK ( 8.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-epr-1 (98 of 265) done in 84.28 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-6 NaCl_fe.inp OK ( 1.29 sec) water_3_ddist.inp OK ( 1.19 sec) JAC_distr.inp OK ( 10.68 sec) H2O-32_PME_distr.inp OK ( 0.43 sec) cf_genpot.inp OK ( 0.18 sec) Si_tersoff_rcut.inp OK ( 0.73 sec) Si_tersoff.inp OK ( 0.43 sec) Si_tersoff_2.inp OK ( 2.63 sec) Si_tersoff_3.inp OK ( 0.60 sec) C_tersoff.inp OK ( 0.28 sec) SiH_tersoff.inp OK ( 0.13 sec) ethene_colv1_g.inp OK ( 0.85 sec) ethene_colv2_g.inp OK ( 0.83 sec) nh3-meta-1_g.inp OK ( 0.72 sec) water_3_ddist_g.inp OK ( 1.21 sec) water_3_dist_g.inp OK ( 0.90 sec) water_3_dist_centers.inp OK ( 0.84 sec) water_3_dist_centers2.inp OK ( 0.77 sec) water_3_dist_centers3.inp OK ( 0.68 sec) cubane_15.inp OK ( 0.63 sec) cubane_0.inp OK ( 0.40 sec) cf_genpot_debug.inp OK ( 0.29 sec) uo2_buckmorse_nve.inp OK ( 1.65 sec) water_3_dist_xyz.inp OK ( 1.09 sec) argon_ext.inp OK ( 0.65 sec) extern_pot-test-01.inp OK ( 0.11 sec) extern_pot-test-02.inp OK ( 0.16 sec) extern_pot-test-03.inp OK ( 0.16 sec) siepmann_sprik_top.inp OK ( 0.41 sec) siepmann_sprik_fcc.inp OK ( 0.39 sec) siepmann_sprik_OH.inp OK ( 0.40 sec) siepmann_sprik_H3O.inp OK ( 0.40 sec) siepmann_sprik_O.inp OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-6 (99 of 265) done in 32.51 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/xTB/regtest-3 NdF3.inp OK ( 2.03 sec) h2o_rtp.inp OK ( 8.06 sec) h2o_emd.inp OK ( 4.46 sec) si8_wan.inp OK ( 3.85 sec) si_kp.inp OK ( 2.22 sec) tmol.inp OK ( 8.99 sec) ch2o.inp OK ( 1.06 sec) ch2o_print.inp OK ( 1.63 sec) ch2o_cube.inp OK ( 1.75 sec) ch2o_dens.inp OK ( 1.45 sec) ch2o_loc.inp OK ( 5.17 sec) ch2o_mos.inp OK ( 0.91 sec) si_print.inp OK ( 1.78 sec) si_band.inp OK ( 1.57 sec) H2O-geo-pdos.inp OK ( 0.62 sec) graphite-stm.inp OK ( 5.05 sec) si_dos.inp OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/xTB/regtest-3 (100 of 265) done in 52.29 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp OK ( 7.45 sec) Ar_mixed_periodic_cuboidal.inp OK ( 5.53 sec) Ar_mixed_periodic_cylindrical.inp OK ( 5.27 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp OK ( 1.14 sec) Ar_neumann.inp OK ( 6.60 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ps-implicit-1-2 (101 of 265) done in 26.00 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hybrid-4 H2_PW_HFX.inp OK ( 1.89 sec) CH4-PBE0_TC.inp OK ( 5.08 sec) CH3-PBE0_TC.inp OK ( 6.54 sec) CH3-PBE0_TC_LRC.inp OK ( 6.75 sec) CH4-PBE0_TC_LRC.inp OK ( 5.03 sec) farming-1.inp OK ( 9.74 sec) Ne_hybrid-rcam-b3lyp_tc.inp OK ( 4.60 sec) Ne-periodic-shortrange.inp OK ( 8.02 sec) wB97X-V.inp OK ( 8.98 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hybrid-4 (102 of 265) done in 56.63 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hfx-block H2-block-01.inp OK ( 10.53 sec) H2-block-02.inp OK ( 7.91 sec) H2-block-03.inp OK ( 7.89 sec) H2-block-04.inp OK ( 7.56 sec) H2-block-05.inp OK ( 2.25 sec) H2-block-06.inp OK ( 13.32 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hfx-block (103 of 265) done in 49.46 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp OK ( 9.81 sec) h2o_pbe0_admm-none_mom_s1.inp OK ( 6.61 sec) h2o_pbe0_admm-none_mom_s2.inp OK ( 8.89 sec) h2o_pbe0_admm-none_t1.inp OK ( 20.32 sec) h2o_pbe0_admm-none_mom_t2.inp OK ( 23.03 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-mom-2 (104 of 265) done in 68.66 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-slab hbn3_1h2o_ff.inp OK ( 29.44 sec) hbn3_1h2o_ff_pyz.inp OK ( 12.87 sec) hbn3_1h2o_dipcor_ff.inp OK ( 13.72 sec) hbn3_1h2o_dipcor_ff_pyz.inp OK ( 13.86 sec) hbn3_1h2o_ff_pyz_2dps.inp OK ( 13.76 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-slab (105 of 265) done in 83.65 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-kind ch2o_1.inp OK ( 4.60 sec) ch2o_2.inp OK ( 0.85 sec) ch2o_3.inp OK ( 3.48 sec) ch2o_4.inp OK ( 1.04 sec) ch2o_5.inp OK ( 0.78 sec) ch2o_6.inp OK ( 0.85 sec) ch2o_7.inp OK ( 0.96 sec) ch2o_8.inp OK ( 1.04 sec) ch2o_9.inp OK ( 0.79 sec) H2_upf.inp OK ( 6.51 sec) H2O_upf.inp OK ( 11.83 sec) CH2O_upf.inp OK ( 13.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-kind (106 of 265) done in 46.18 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp OK ( 10.73 sec) CH3-BP-MO_NO_DIAG.inp OK ( 6.62 sec) CH3-BP-NONE.inp OK ( 12.74 sec) CH3-BP-NONE_OT_OFF.inp OK ( 14.47 sec) CH3-BP-NO_CORR_GPW.inp OK ( 13.11 sec) CH3-BP-NO_CORR_GAPW.inp OK ( 24.61 sec) H2O-admm-emd.inp OK ( 19.49 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-admm-1 (107 of 265) done in 101.76 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gapw-3 CO.inp OK ( 10.12 sec) CO_xastpxhh.inp OK ( 24.53 sec) CO_xastpval.inp OK ( 1.39 sec) CO_xastpxhh_loclist.inp OK ( 3.85 sec) CO_xes_core1homo0.inp OK ( 5.93 sec) CO_xes_core0.5.inp OK ( 16.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gapw-3 (108 of 265) done in 62.22 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp OK ( 13.72 sec) CH4-BP-CAUCHY_SUBSPACE.inp OK ( 12.38 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp OK ( 9.75 sec) CH4-BP-CAUCHY.inp OK ( 8.29 sec) CH4-BP-CAUCHY_OT_OFF.inp OK ( 6.16 sec) H2+-BLOCKED-PURIFY-OFF.inp OK ( 9.99 sec) H2+-BLOCKED-PURIFY-FULL.inp OK ( 7.25 sec) admm_dbcsr_thread_dist.inp OK ( 18.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-admm-3 (109 of 265) done in 86.43 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-5 si8_pmix.inp OK ( 7.79 sec) si8_kerker.inp OK ( 4.21 sec) si8_pulay.inp OK ( 5.33 sec) si8_broy.inp OK ( 5.17 sec) si8_pulay_md.inp OK ( 19.53 sec) si8_pulay_skip.inp OK ( 10.17 sec) si8_pulay_reduce.inp OK ( 5.64 sec) si8_pulay_restore.inp OK ( 3.39 sec) si8_pulay_inverse.inp OK ( 3.62 sec) si8_pulay_inv_dbcsr.inp OK ( 3.98 sec) si8_pulay_off.inp OK ( 3.93 sec) si8_pmix_nosmear_mocubes.inp OK ( 3.91 sec) si8_pulay_mocubes.inp OK ( 3.28 sec) si7c_kerker_test4.inp OK ( 3.59 sec) si7c_kerker_test4_nopmix.inp OK ( 3.11 sec) si7c_pulay_gapw.inp OK ( 4.80 sec) si7c_broy_gapw.inp OK ( 5.55 sec) si7c_broy_gapw_a04_atomic.inp OK ( 7.23 sec) si7c_broy_gapw_a04_restart.inp OK ( 1.44 sec) si7c_broy_gapw_a04_nopmix.inp OK ( 7.32 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-5 (110 of 265) done in 113.01 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp OK ( 36.70 sec) H2O_mixed_periodic_cylindrical.inp OK ( 16.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ps-implicit-2-3 (111 of 265) done in 52.86 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp OK ( 4.54 sec) H2O-32-dftb-ls-8.inp OK ( 1.63 sec) H2O-32-dftb-trs4-dyn.inp OK ( 0.91 sec) H2_curvy-1.inp OK ( 2.48 sec) H2_curvy-2.inp OK ( 5.96 sec) H2_curvy-3.inp OK ( 2.62 sec) H2O-chebyshev-01.inp OK ( 6.90 sec) H2O-ewindow-01.inp OK ( 9.35 sec) H2O-dft-ecube.inp OK ( 10.17 sec) H2O-dipole.inp OK ( 3.57 sec) H2O-restart-write.inp OK ( 4.00 sec) H2O-restart-read.inp OK ( 1.94 sec) H2O-restart-read-curvy.inp OK ( 2.00 sec) H2O-curvy-prop.inp OK ( 3.43 sec) H2O-dftb-tc2-1.inp OK ( 0.89 sec) H2O-dftb-tc2-2.inp OK ( 0.96 sec) ch4_DIIS-TRS4.inp OK ( 1.22 sec) cho_DIIS-TRS4.inp OK ( 2.15 sec) C_TRS4.inp OK ( 30.13 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-dm-ls-scf-3 (112 of 265) done in 94.84 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-5-vib wat_freq.inp OK ( 0.70 sec) wat_freq_norot.inp OK ( 0.17 sec) wat_freq_freeze.inp OK ( 0.14 sec) wat_mode_sel.inp OK ( 0.15 sec) wat_mode_sel_range.inp OK ( 0.14 sec) wat_md_vib_init.inp OK ( 0.14 sec) ethene-vib-mode-sel-int.inp OK ( 0.60 sec) N3dye_geoopt.inp OK ( 29.63 sec) N3dye_vib_bfgs.inp OK ( 3.61 sec) N3dye_vib_bfgs2.inp OK ( 1.23 sec) N3dye_vib_inv_atoms.inp OK ( 1.51 sec) N3dye_vib_restart_vec3.inp OK ( 1.42 sec) N3dye_vib_restart_vec2.inp OK ( 0.34 sec) N3dye_vib_restart_vec.inp OK ( 1.16 sec) N3dye_vib_restart_vec4.inp OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-5-vib (113 of 265) done in 41.28 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp OK ( 17.04 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp OK ( 8.20 sec) CH3-BP-CAUCHY.inp OK ( 8.37 sec) CH3-BP-CAUCHY_OT_OFF.inp OK ( 9.68 sec) CH4-BP-MO_DIAG.inp OK ( 7.44 sec) CH4-BP-MO_NO_DIAG.inp OK ( 5.41 sec) CH4-BP-NONE.inp OK ( 3.39 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-admm-2 (114 of 265) done in 59.53 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-almo-1 almo-x.inp OK ( 10.34 sec) almo-guess.inp OK ( 11.63 sec) almo-scf.inp OK ( 10.63 sec) almo-d.inp OK ( 24.90 sec) almo-fullx.inp OK ( 4.92 sec) almo-fullx-then-scf.inp OK ( 7.26 sec) almo-then-wannier.inp OK ( 6.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-almo-1 (115 of 265) done in 76.02 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-admm-dm CH3-BP-McWeeny.inp OK ( 20.02 sec) CH3-BP-NONE_DM.inp OK ( 7.73 sec) CH3-BP-NONE_DM_OT_OFF.inp OK ( 8.99 sec) CH4-BP-NONE_DM.inp OK ( 7.26 sec) CH4-BP-NONE_DM_OT_OFF.inp OK ( 5.60 sec) 2H2O-BLOCKED-NONE_DM.inp OK ( 5.46 sec) H2+-BLOCKED-NONE_DM.inp OK ( 3.59 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-admm-dm (116 of 265) done in 58.65 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ot-2 N3-1.inp OK ( 3.08 sec) N3-2.inp OK ( 5.26 sec) N3-3.inp OK ( 3.38 sec) N3-4.inp OK ( 3.06 sec) N3-5.inp OK ( 5.34 sec) N3-6.inp OK ( 3.42 sec) N3-7.inp OK ( 3.82 sec) N3-8.inp OK ( 3.95 sec) N3-9.inp OK ( 2.70 sec) N3-10.inp OK ( 1.45 sec) H2O-sic-ad-1.inp OK ( 2.88 sec) H2O-sic-ad-2.inp OK ( 1.89 sec) H-1.inp OK ( 1.03 sec) H-2.inp OK ( 0.45 sec) H2O-1.inp OK ( 0.46 sec) H2O.inp OK ( 1.92 sec) H2O-dist-1.inp OK ( 2.20 sec) H2O-dist-2.inp OK ( 0.78 sec) H2O-dist-3.inp OK ( 0.79 sec) H2O-dist-4.inp OK ( 0.76 sec) H2O-dist-8.inp OK ( 1.09 sec) H2_trip.inp OK ( 1.42 sec) C-sic-1.inp OK ( 2.86 sec) C-sic-2.inp OK ( 1.09 sec) C_ot.inp OK ( 1.88 sec) C_fermi.inp OK ( 0.88 sec) Al_fermi.inp OK ( 4.62 sec) H2O-plan-2.inp OK ( 2.37 sec) H2O-plan-3.inp OK ( 3.39 sec) H2O-broy.inp OK ( 1.05 sec) H2O-dist-17.inp OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ot-2 (117 of 265) done in 69.84 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp OK ( 0.55 sec) UO2-2x2x2-coord-scaled-3.inp OK ( 0.28 sec) UO2-2x2x2-binary_restart-1.inp OK ( 0.47 sec) UO2-2x2x2-binary_restart-2.inp OK ( 0.41 sec) UO2-2x2x2-binary_restart-3.inp OK ( 0.45 sec) UO2-2x2x2-binary_restart-4.inp OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-1.inp OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-2.inp OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-3.inp OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-4.inp OK ( 0.58 sec) UO2-2x2x2-binary_restart-scaled-1.inp OK ( 0.39 sec) UO2-2x2x2-binary_restart-scaled-2.inp OK ( 0.42 sec) UO2-2x2x2-binary_restart-scaled-3.inp OK ( 0.43 sec) UO2-2x2x2-binary_restart-scaled-4.inp OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp OK ( 0.54 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp OK ( 0.70 sec) UO2-switch2binary_restart-1.inp OK ( 0.62 sec) UO2-switch2binary_restart-2.inp OK ( 0.57 sec) UO2-switch2binary_restart-3.inp OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-5.inp OK ( 0.74 sec) UO2-2x2x2-binary_restart-cs-6.inp OK ( 0.55 sec) UO2-2x2x2-binary_restart-cs-7.inp OK ( 0.81 sec) UO2-2x2x2-binary_restart-cs-8.inp OK ( 0.99 sec) UO2-2x2x2-non-harm-cs.inp OK ( 1.32 sec) UO2-2x2x2-genpot_units.inp OK ( 0.53 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp OK ( 0.35 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp OK ( 0.61 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp OK ( 0.52 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp OK ( 0.74 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp OK ( 0.42 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp OK ( 0.65 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp OK ( 0.45 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp OK ( 0.91 sec) UO2-2x2x2-cascade-1.inp OK ( 2.65 sec) UO2-2x2x2-nocs2cs-nve-1.inp OK ( 0.46 sec) UO2-2x2x2-nocs2cs-nve-2.inp OK ( 0.51 sec) UO2-2x2x2-nocs2cs-nve-3.inp OK ( 0.43 sec) UO2-2x2x2-nocs2cs-nvt-1.inp OK ( 0.61 sec) UO2-2x2x2-nocs2cs-nvt-2.inp OK ( 0.56 sec) UO2-2x2x2-nocs2cs-nvt-3.inp OK ( 0.65 sec) UO2-2x2x2-nocs2cs-npt-1.inp OK ( 0.55 sec) UO2-2x2x2-nocs2cs-npt-2.inp OK ( 0.64 sec) UO2-2x2x2-nocs2cs-npt-3.inp OK ( 0.62 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp OK ( 0.46 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp OK ( 0.57 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp OK ( 0.51 sec) UO2-2x2x2-geo_opt-bfgs.inp OK ( 0.73 sec) UO2-2x2x2-geo_opt-cg.inp OK ( 0.32 sec) UO2-2x2x2-geo_opt-lbfgs.inp OK ( 0.30 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp OK ( 1.37 sec) UO2-2x2x2-cs-geo_opt-cg.inp OK ( 0.36 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp OK ( 0.40 sec) UO2-4x4x4-fixd.inp OK ( 0.76 sec) UO2-4x4x4-cs-fixd.inp OK ( 1.00 sec) UO2-4x4x4-cs-fixd-restart.inp OK ( 0.95 sec) UO2-4x4x4-cs-fixd-nvt.inp OK ( 0.99 sec) UO2-4x4x4-cs-fixd-npt.inp OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-7-2 (118 of 265) done in 37.06 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-grid simple_non-ortho_grid_auto.inp OK ( 3.16 sec) simple_non-ortho_grid_validate.inp OK ( 0.66 sec) simple_non-ortho_grid_ref.inp OK ( 0.62 sec) simple_non-ortho_grid_dgemm.inp OK ( 0.72 sec) simple_ortho_grid_auto.inp OK ( 1.48 sec) simple_ortho_grid_validate.inp OK ( 0.95 sec) simple_ortho_grid_ref.inp OK ( 0.89 sec) simple_ortho_grid_dgemm.inp OK ( 0.96 sec) H2O-1_non-ortho_grid_auto.inp OK ( 6.81 sec) H2O-1_non-ortho_grid_dgemm.inp OK ( 5.24 sec) H2O-1_ortho_grid_auto.inp OK ( 4.98 sec) H2O-1_ortho_grid_dgemm.inp OK ( 3.41 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-grid (119 of 265) done in 29.88 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-sparsity Ar-ref-1.inp OK ( 4.90 sec) Ar-ref-2.inp OK ( 1.64 sec) Ar-ref-3.inp OK ( 6.46 sec) Ar-ref-4.inp OK ( 9.25 sec) Ar-ref-5.inp OK ( 3.93 sec) Ar-ref-6.inp OK ( 5.12 sec) Ar-ref-7.inp OK ( 3.77 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-sparsity (120 of 265) done in 35.06 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-polar h2o_LRraman.inp OK ( 2.29 sec) h2o_LRraman_loc.inp OK ( 6.04 sec) h2o_LRraman_noort.inp OK ( 1.28 sec) H2O_md_polar.inp OK ( 20.89 sec) xTB_LRraman.inp OK ( 0.97 sec) xTB_LRraman_loc.inp OK ( 0.60 sec) h2o_LRraman_LRI.inp OK ( 2.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-polar (121 of 265) done in 34.95 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp OK ( 7.14 sec) H2O-mp2-gpw-lr.inp OK ( 7.83 sec) H2O-ri-mp2-lr.inp OK ( 6.61 sec) H2O-ri-mp2-lr-mme.inp OK ( 24.01 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-mp2-lr (122 of 265) done in 45.59 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp OK ( 7.61 sec) si8_noort_broy_wc_jacobi_ene2.inp OK ( 5.56 sec) si8_noort_broy_wc_jacobi_ene1.inp OK ( 5.46 sec) si8_noort_broy_wc_direct_ene.inp OK ( 5.24 sec) si8_lsd_broy_stm.inp OK ( 5.71 sec) si8_lsd_broy_wc_ene.inp OK ( 5.48 sec) si8_lsd_broy_wc.inp OK ( 9.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-6-2 (123 of 265) done in 44.12 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp OK ( 8.47 sec) H2O-hybrid-b3lyp_shortcut.inp OK ( 2.58 sec) H2O-hybrid-pbe0_shortcut.inp OK ( 2.65 sec) Li-hybrid-rcam-b3lyp.inp OK ( 11.03 sec) Ne-hybrid-rcam-b3lyp.inp OK ( 4.67 sec) Li-hybrid-MCY3.inp OK ( 12.56 sec) Ne-hybrid-MCY3.inp OK ( 6.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hybrid-3 (124 of 265) done in 48.01 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-corr_dipm run-corr_dipm-RKS.inp OK ( 6.99 sec) run-corr_dipm-UKS.inp OK ( 9.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-corr_dipm (125 of 265) done in 16.46 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-nonortho graphite.inp OK ( 3.94 sec) graphite2.inp OK ( 4.80 sec) graphite3.inp OK ( 4.08 sec) graphite-stm.inp OK ( 28.67 sec) graphite-lumo.inp OK ( 5.02 sec) graph_b111.inp OK ( 11.69 sec) graph_b111_gapw.inp OK ( 15.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-nonortho (126 of 265) done in 74.15 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-md-extrap extrap-1.inp OK ( 6.21 sec) extrap-2.inp OK ( 4.11 sec) extrap-3.inp OK ( 5.26 sec) extrap-4.inp OK ( 3.56 sec) extrap-5.inp OK ( 2.71 sec) extrap-6.inp OK ( 3.38 sec) extrap-7.inp OK ( 4.92 sec) extrap-8.inp OK ( 2.91 sec) extrap-9.inp OK ( 2.54 sec) extrap-10.inp OK ( 4.53 sec) extrap-1-far.inp OK ( 4.06 sec) extrap-2-far.inp OK ( 3.83 sec) extrap-3-far.inp OK ( 3.58 sec) extrap-4-far.inp OK ( 3.65 sec) extrap-5-far.inp OK ( 3.43 sec) extrap-6-far.inp OK ( 3.44 sec) extrap-7-far.inp OK ( 2.55 sec) extrap-8-far.inp OK ( 2.25 sec) extrap-9-far.inp OK ( 3.10 sec) extrap-10-far.inp OK ( 2.32 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-md-extrap (127 of 265) done in 72.34 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-almo-trustr BN-cg.inp OK ( 10.24 sec) FHchain-dogleg.inp OK ( 41.91 sec) water-ionic-md-cauchy.inp OK ( 16.09 sec) ice-block-diag-trustr.inp OK ( 19.58 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-almo-trustr (128 of 265) done in 87.81 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/SE/regtest-4 4ring1.inp OK ( 11.30 sec) 4ring2.inp OK ( 11.90 sec) 5ring1.inp OK ( 10.66 sec) 5ring2.inp OK ( 9.64 sec) 5ring3.inp OK ( 6.12 sec) 6ring1.inp OK ( 16.02 sec) 6ring2.inp OK ( 10.87 sec) 6ring3.inp OK ( 6.76 sec) 6ring4.inp OK ( 6.16 sec) 6ring5.inp OK ( 5.63 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/SE/regtest-4 (129 of 265) done in 95.07 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-2-2 H2O-meta_kinds.inp OK ( 13.75 sec) H2O-meta.inp OK ( 9.50 sec) H2O-meta_res0.inp OK ( 2.75 sec) H2O-meta_res1.inp OK ( 1.60 sec) H2O-meta_res2.inp OK ( 4.15 sec) H2O-meta_res3.inp OK ( 3.93 sec) H2O-tpss.inp OK ( 4.41 sec) H2O-tpss_new.inp OK ( 1.81 sec) farming.inp OK ( 3.16 sec) H2O-meta_coord.inp OK ( 5.78 sec) H2O-meta_coord_1.inp OK ( 3.43 sec) H2O-meta_coord_2.inp OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-2-2 (130 of 265) done in 57.70 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-3 silicon_cluster.inp OK ( 0.65 sec) silicon_cluster_2.inp OK ( 0.27 sec) silicon_cluster_3.inp OK ( 0.23 sec) silicon_cluster_4.inp OK ( 0.47 sec) silicon_cluster_5.inp OK ( 0.26 sec) silicon_cluster_6.inp OK ( 0.29 sec) al2o3.inp OK ( 0.82 sec) al2o3-res.inp OK ( 1.95 sec) nh3_4x6.inp OK ( 0.39 sec) nh3_4x6_npt.inp OK ( 0.38 sec) nh3_dist.inp OK ( 0.44 sec) nh3_dist_npt.inp OK ( 0.50 sec) cu_eam_0.inp OK ( 0.31 sec) cu_eam_1.inp OK ( 0.34 sec) cu_eam_2.inp OK ( 0.36 sec) cu_eam_3.inp OK ( 2.62 sec) NaCl.inp OK ( 0.64 sec) NaCl-H2O.inp OK ( 0.59 sec) water_2_TS.inp OK ( 4.06 sec) water_2_TS_CG.inp OK ( 9.35 sec) argon.inp OK ( 1.73 sec) 2d_pot.inp OK ( 0.10 sec) ace_ala_nme.inp OK ( 1.72 sec) ace_ala_nme-ambconn.inp OK ( 1.31 sec) ace_ala_nme-amber.inp OK ( 0.13 sec) agpt.inp OK ( 0.70 sec) flibe_nopol.inp OK ( 0.17 sec) fli_nopol_small1.inp OK ( 0.08 sec) fli_nopol_small2.inp OK ( 0.07 sec) fli_nopol_small3.inp OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-3 (131 of 265) done in 30.98 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-rtp-2 H2-emd_CN.inp OK ( 3.95 sec) H2-emd_EM.inp OK ( 3.51 sec) H2-emd_ETRS_PADE.inp OK ( 2.45 sec) H2-rtp_CN.inp OK ( 1.79 sec) H2-rtp_ETRS_PADE.inp OK ( 2.40 sec) H2-emd_restart.inp OK ( 2.13 sec) H2-emd_restart-1.inp OK ( 0.76 sec) H2-rtp_restart.inp OK ( 1.40 sec) H2-rtp_restart-1.inp OK ( 0.76 sec) H2-rtp-efield.inp OK ( 3.00 sec) H2-emd-efield.inp OK ( 4.13 sec) H2-emd-efield-ramp.inp OK ( 4.06 sec) H2-emd-efield-custom.inp OK ( 3.98 sec) H2-rtp_ETRS_ARNOLDI.inp OK ( 2.08 sec) H2-emd_ETRS_ARNOLDI.inp OK ( 13.46 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-rtp-2 (132 of 265) done in 49.86 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp OK ( 1.71 sec) H2O-qmmm-gauss-14-geep-3.inp OK ( 0.44 sec) H2O-qmmm-gauss-14-geep-4.inp OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-5.inp OK ( 0.46 sec) H2O-qmmm-gauss-14-geep-6.inp OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-7.inp OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-8.inp OK ( 0.49 sec) H2O-qmmm-gauss-14-geep-9.inp OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-10.inp OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-11.inp OK ( 0.53 sec) H2O-qmmm-gauss-14-geep-12.inp OK ( 0.57 sec) H2O-qmmm-gauss-14-geep-13.inp OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-14.inp OK ( 0.64 sec) H2O-qmmm-gauss-14-geep-15.inp OK ( 1.95 sec) H2O-qmmm-gauss-14-geep-16.inp OK ( 1.72 sec) H2O-qmmm-gauss-14-geep-17.inp OK ( 2.28 sec) H2O-qmmm-gauss-14-geep-18.inp OK ( 2.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/QS/regtest-2-erf (133 of 265) done in 16.82 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-dm-ls-scf-1 H2-big-1.inp OK ( 2.07 sec) H2-big-2.inp OK ( 1.21 sec) H2-big-3.inp OK ( 1.22 sec) H2-big-4.inp OK ( 1.27 sec) H2-big-5.inp OK ( 0.65 sec) H2-big-6.inp OK ( 0.43 sec) H2-big-7.inp OK ( 2.03 sec) H2-big-8.inp OK ( 2.35 sec) H2-big-9.inp OK ( 1.22 sec) H2-big-10.inp OK ( 4.21 sec) H2-big-11.inp OK ( 7.20 sec) H2-big-12.inp OK ( 1.20 sec) H2O-32-se-ls-2.inp OK ( 2.78 sec) H2-big-nimages.inp OK ( 1.24 sec) H2O-32-dftb-ls-2.inp OK ( 1.01 sec) H2O-32-dftb-ls-2-2.inp OK ( 2.06 sec) H2O-32-dftb-ls-3.inp OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-dm-ls-scf-1 (134 of 265) done in 33.24 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hfx-stress ch3-admm.inp OK ( 22.67 sec) ch3.inp OK ( 6.94 sec) ch4-admm.inp OK ( 10.14 sec) h2o.inp OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hfx-stress (135 of 265) done in 42.98 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-sccs-1 H2O_sccs_td_fft.inp OK ( 7.98 sec) H2O_sccs_td_cd5_fg.inp OK ( 9.04 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-sccs-1 (136 of 265) done in 17.01 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/LIBTEST test_01.inp OK ( 5.15 sec) test_02.inp OK ( 0.89 sec) test_pw.inp OK ( 0.19 sec) test_pw_02.inp OK ( 0.08 sec) test_pw_03.inp OK ( 0.08 sec) test_pw_04.inp OK ( 21.83 sec) test_pw_05.inp OK ( 0.07 sec) test_cp_fm_gemm_01.inp OK ( 0.25 sec) test_cp_fm_gemm_02.inp OK ( 0.43 sec) eig.inp OK ( 0.07 sec) dbcsr_mm_blas.inp OK ( 4.65 sec) dbcsr_multistack.inp OK ( 1.05 sec) dbcsr_types.inp OK ( 0.36 sec) dbcsr_blocks_01.inp OK ( 13.67 sec) dbcsr_blocks_02.inp OK ( 10.21 sec) dbcsr_blocks_03.inp OK ( 3.59 sec) dbcsr_blocks_04.inp OK ( 5.19 sec) dbcsr_blocks_05.inp OK ( 5.89 sec) dbcsr_types_01.inp OK ( 8.35 sec) dbcsr_types_02.inp OK ( 0.35 sec) dbcsr_types_03.inp OK ( 0.36 sec) dbcsr_types_04.inp OK ( 0.29 sec) dbcsr_types_05.inp OK ( 0.30 sec) dbcsr_io_1.inp OK ( 0.10 sec) dbcsr_order_N.inp OK ( 2.72 sec) test_eri_mme_accuracy.inp OK ( 0.64 sec) test_eri_mme_accuracy_longrange.inp OK ( 0.97 sec) test_eri_mme_accuracy_yukawa.inp OK ( 0.78 sec) test_eri_mme_performance.inp OK ( 2.03 sec) test_minimax.inp OK ( 0.69 sec) test_shg_integrals_01.inp OK ( 1.59 sec) test_shg_integrals_02.inp OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/LIBTEST (137 of 265) done in 93.52 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp OK ( 10.29 sec) H2O_sccs_td_cd5_geo_opt.inp OK ( 11.54 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-sccs-3 (138 of 265) done in 21.84 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp OK ( 5.99 sec) CH_BeckeRoussel_R_1.0.inp OK ( 5.91 sec) H2O_BeckeRoussel_R_0.0.inp OK ( 2.87 sec) H2O_BeckeRoussel_R_1.0.inp OK ( 2.77 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp OK ( 1.38 sec) CH_LDA_HOLE_T_C_LR_1.0.inp OK ( 5.31 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp OK ( 1.78 sec) CH_PBE_HOLE_T_C_LR_1.0.inp OK ( 8.37 sec) CH_GV09_1.0.inp OK ( 12.61 sec) H2O_GV09_1.0.inp OK ( 17.96 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hole-funct (139 of 265) done in 64.96 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-tddfpt H2O_tddfpt-s-1.inp OK ( 5.46 sec) H2O_tddfpt-t-1.inp OK ( 2.05 sec) NO_tddfpt-s-1.inp OK ( 9.93 sec) NO_tddfpt-t-1.inp OK ( 6.65 sec) H2O_tddfpt-s-2.inp OK ( 3.00 sec) H2O_tddfpt-t-2.inp OK ( 3.24 sec) NO_tddfpt-t-2.inp OK ( 9.13 sec) H2O_tddfpt-s-3.inp OK ( 3.44 sec) H2O_tddfpt-t-3.inp OK ( 3.90 sec) NO_tddfpt-s-3.inp OK ( 7.33 sec) NO_tddfpt-t-3.inp OK ( 9.09 sec) H2O_tddfpt_NTO.inp OK ( 4.92 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-tddfpt (140 of 265) done in 68.14 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-bs cu2cl6_m1_std.inp OK ( 21.50 sec) cu2cl6_m3_std.inp OK ( 13.38 sec) cu2cl6_m1_clp6cud9.inp OK ( 13.77 sec) cu2cl6_m3_clp6cud9.inp OK ( 14.31 sec) o2.inp OK ( 16.16 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-bs (141 of 265) done in 79.11 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp OK ( 2.90 sec) C4H10-qmmm-gauss-1.inp OK ( 1.22 sec) C4H10-qmmm-gauss-2.inp OK ( 2.48 sec) C4H10-qmmm-gauss-3.inp OK ( 4.24 sec) C4H10-qmmm-gauss-4.inp OK ( 3.81 sec) C4H10-qmmm-gauss-5.inp OK ( 3.80 sec) C4H10-qmmm-gauss-6.inp OK ( 4.24 sec) C4H10-qmmm-gauss-7.inp OK ( 4.61 sec) C4H10-qmmm-gauss-9.inp OK ( 2.62 sec) C4H10-qmmm-gauss-10.inp OK ( 2.34 sec) C4H10-qmmm-gauss-11.inp OK ( 6.65 sec) C11H24-qmmm-gauss-0.inp OK ( 3.73 sec) sio2-qmmm-gauss-1.inp OK ( 2.99 sec) sio2-qmmm-gauss-2.inp OK ( 1.39 sec) sio2-qmmm-gauss-3.inp OK ( 0.84 sec) constr.inp OK ( 4.29 sec) C4H10-qmmm-gauss-12.inp OK ( 2.02 sec) constr_hb_mm.inp OK ( 2.63 sec) constr_hb_qm.inp OK ( 2.77 sec) water_3_dist.inp OK ( 2.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/QS/regtest-3 (142 of 265) done in 62.12 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-nmr-5 h2o-gapw-1.inp OK ( 6.04 sec) h2o-gapw-3.inp OK ( 4.14 sec) h2o-gapw-4.inp OK ( 7.87 sec) o2-gapw-uks-1.inp OK ( 37.32 sec) o2-gapw-uks-3.inp OK ( 23.79 sec) o2-gapw-uks-4.inp OK ( 10.38 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-nmr-5 (143 of 265) done in 89.54 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/ATOM/regtest-1 Ac.inp OK ( 0.79 sec) Ag.inp OK ( 0.41 sec) Al.inp OK ( 0.27 sec) Am.inp OK ( 0.49 sec) Ar.inp OK ( 0.25 sec) As.inp OK ( 0.32 sec) At.inp OK ( 0.10 sec) Au.inp OK ( 0.15 sec) Ba.inp OK ( 0.14 sec) Be.inp OK ( 0.10 sec) Bi.inp OK ( 0.48 sec) B.inp OK ( 0.27 sec) Bk.inp OK ( 0.22 sec) Br.inp OK ( 0.10 sec) Ca.inp OK ( 0.13 sec) Cd.inp OK ( 0.07 sec) Ce.inp OK ( 0.22 sec) Cf.inp OK ( 0.13 sec) C.inp OK ( 0.24 sec) Cl.inp OK ( 0.10 sec) Cm.inp OK ( 0.12 sec) Co.inp OK ( 0.25 sec) Cr.inp OK ( 0.25 sec) Cs.inp OK ( 0.41 sec) Cu.inp OK ( 0.42 sec) Dy.inp OK ( 0.31 sec) Er.inp OK ( 0.28 sec) Es.inp OK ( 0.07 sec) Eu.inp OK ( 0.30 sec) Fe.inp OK ( 0.07 sec) F.inp OK ( 0.11 sec) Fm.inp OK ( 0.27 sec) Fr.inp OK ( 0.29 sec) Ga.inp OK ( 0.15 sec) Gd.inp OK ( 0.24 sec) Ge.inp OK ( 0.51 sec) He.inp OK ( 0.06 sec) Hf.inp OK ( 0.13 sec) Hg.inp OK ( 0.54 sec) H.inp OK ( 0.09 sec) Ho.inp OK ( 0.26 sec) I.inp OK ( 0.07 sec) In.inp OK ( 0.31 sec) Ir.inp OK ( 0.35 sec) K.inp OK ( 0.07 sec) Kr.inp OK ( 0.11 sec) La.inp OK ( 0.13 sec) Li.inp OK ( 0.06 sec) Lr.inp OK ( 0.17 sec) Lu.inp OK ( 0.13 sec) Md.inp OK ( 0.17 sec) Mg.inp OK ( 0.07 sec) Mn.inp OK ( 0.23 sec) Mo.inp OK ( 0.09 sec) Na.inp OK ( 0.55 sec) Nb.inp OK ( 0.18 sec) Nd.inp OK ( 0.49 sec) Ne.inp OK ( 0.45 sec) Ni.inp OK ( 0.42 sec) N.inp OK ( 0.16 sec) No.inp OK ( 0.15 sec) Np.inp OK ( 0.13 sec) O.inp OK ( 0.15 sec) Os.inp OK ( 0.26 sec) Pa.inp OK ( 0.25 sec) Pb.inp OK ( 0.41 sec) Pd.inp OK ( 0.41 sec) P.inp OK ( 0.72 sec) Pm.inp OK ( 0.26 sec) Po.inp OK ( 0.34 sec) Pr.inp OK ( 0.20 sec) Pt.inp OK ( 0.17 sec) Pu.inp OK ( 0.45 sec) Ra.inp OK ( 0.12 sec) Rb.inp OK ( 0.39 sec) Re.inp OK ( 0.13 sec) Rh.inp OK ( 0.11 sec) Rn.inp OK ( 0.53 sec) Ru.inp OK ( 0.25 sec) Sb.inp OK ( 0.21 sec) Sc.inp OK ( 0.18 sec) Se.inp OK ( 0.33 sec) Si.inp OK ( 0.26 sec) S.inp OK ( 0.25 sec) Sm.inp OK ( 0.45 sec) Sn.inp OK ( 0.26 sec) Sr.inp OK ( 0.21 sec) Ta.inp OK ( 0.28 sec) Tb.inp OK ( 0.18 sec) Tc.inp OK ( 0.13 sec) Te.inp OK ( 0.33 sec) Th.inp OK ( 0.40 sec) Ti.inp OK ( 0.30 sec) Tl.inp OK ( 0.15 sec) Tm.inp OK ( 0.45 sec) U.inp OK ( 0.73 sec) V.inp OK ( 0.11 sec) W.inp OK ( 0.27 sec) Xe.inp OK ( 0.21 sec) Yb.inp OK ( 0.16 sec) Y.inp OK ( 0.13 sec) Zn.inp OK ( 0.11 sec) Zr.inp OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/ATOM/regtest-1 (144 of 265) done in 26.03 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp OK ( 9.57 sec) RI_laplace_MP2_CH3.inp OK ( 9.56 sec) RI_laplace_MP2_CH3_svd.inp OK ( 7.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ri-laplace-mp2 (145 of 265) done in 26.21 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/NNP/regtest-1 H2O-64_NNP_MD.inp OK ( 3.57 sec) H2O_C-NNP_MD.inp OK ( 0.35 sec) H2O-64_C-NNP_MD.inp OK ( 3.93 sec) H2O-64_C-NNP_MD-NpT-numeric.inp OK ( 18.32 sec) H2O-64_C-NNP_biased_MD.inp OK ( 2.93 sec) H2O-64_C-NNP_biased_MD_restart.inp OK ( 2.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/NNP/regtest-1 (146 of 265) done in 32.02 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-cdft-5 He2H-noconstraint.inp OK ( 1.83 sec) He2H-cdft-state-1a.inp OK ( 1.73 sec) He2H-cdft-state-1b.inp OK ( 2.55 sec) He2H-cdft-state-2a.inp OK ( 4.12 sec) He2H-cdft-state-2b.inp OK ( 2.43 sec) He2H-mixed-cdft-1.inp OK ( 2.34 sec) He2H-mixed-cdft-2.inp OK ( 2.09 sec) He2H-mixed-cdft-3.inp OK ( 1.64 sec) He2H-mixed-cdft-4.inp OK ( 11.35 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-cdft-5 (147 of 265) done in 30.07 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-1-3 TNF2.inp OK ( 2.17 sec) TNF2_OPLS.inp OK ( 2.86 sec) H+.inp OK ( 0.32 sec) ef.inp OK ( 0.07 sec) h2o-32-g3x3-mult.inp OK ( 0.46 sec) 1atom_multipole.inp OK ( 0.12 sec) multipole_charge.inp OK ( 0.10 sec) multipole_charge_check.inp OK ( 0.09 sec) multipole_charge2.inp OK ( 0.06 sec) multipole_charge3.inp OK ( 0.07 sec) multipole_charge_dipole.inp OK ( 0.07 sec) multipole_charge_quadrupole.inp OK ( 0.07 sec) multipole_dipole.inp OK ( 0.07 sec) multipole_dipole_quadrupole.inp OK ( 0.06 sec) multipole_quadrupole.inp OK ( 0.06 sec) multipole_zero.inp OK ( 0.07 sec) deca_ala_include.inp OK ( 1.73 sec) multipole_ch_dip.dbg_f.inp OK ( 1.34 sec) multipole_ch_dip.dbg_f_real.inp OK ( 1.06 sec) multipole_ch_dip.dbg_f_rec.inp OK ( 1.80 sec) multipole_ch_dip_qu.dbg_f.inp OK ( 0.71 sec) multipole_ch_qu.dbg_f.inp OK ( 0.54 sec) multipole_ch_qu.dbg_f_real.inp OK ( 2.58 sec) multipole_ch_qu.dbg_f_rec.inp OK ( 2.41 sec) multipole_charge.dbg_f.inp OK ( 0.21 sec) multipole_charge.dbg_f_real.inp OK ( 1.02 sec) multipole_charge.dbg_f_rec.inp OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-1-3 (148 of 265) done in 20.30 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp OK ( 29.31 sec) H2O-sos-mp2-lr.inp OK ( 12.21 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-sos-mp2-lr (149 of 265) done in 41.53 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp OK ( 2.41 sec) H2O-qmmm-gauss-14-geep-3.inp OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-4.inp OK ( 0.44 sec) H2O-qmmm-gauss-14-geep-5.inp OK ( 0.61 sec) H2O-qmmm-gauss-14-geep-6.inp OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-7.inp OK ( 0.66 sec) H2O-qmmm-gauss-14-geep-8.inp OK ( 0.64 sec) H2O-qmmm-gauss-14-geep-9.inp OK ( 0.70 sec) H2O-qmmm-gauss-14-geep-10.inp OK ( 0.70 sec) H2O-qmmm-gauss-14-geep-11.inp OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-12.inp OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-13.inp OK ( 0.59 sec) H2O-qmmm-gauss-14-geep-14.inp OK ( 0.64 sec) H2O-qmmm-gauss-14-geep-15.inp OK ( 0.69 sec) H2O-qmmm-gauss-14-geep-16.inp OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-17.inp OK ( 1.01 sec) H2O-qmmm-gauss-14-geep-18.inp OK ( 4.86 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/QS/regtest-2-swave (150 of 265) done in 17.07 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-almo-strong atomic-water.inp OK ( 12.70 sec) bn.inp OK ( 9.22 sec) BNH2-sheet.inp OK ( 9.57 sec) FH-chain.strong.inp OK ( 10.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-almo-strong (151 of 265) done in 41.82 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-stress LiH-stress-lda-rks.inp OK ( 5.05 sec) LiH-stress-lda-uks.inp OK ( 7.33 sec) LiH-stress-pbe-rks.inp OK ( 4.23 sec) LiH-stress-pbe-uks.inp OK ( 5.96 sec) SiC-stress-pbe-nlcc.inp OK ( 3.59 sec) SiC-stress-tpss.inp OK ( 19.60 sec) LiH-stress-pbe-uks-vdW.inp OK ( 6.56 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-stress (152 of 265) done in 52.33 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-1-2 water_3.inp OK ( 2.31 sec) water_3_g3x3.inp OK ( 1.13 sec) water_3_dist.inp OK ( 1.14 sec) water32_hbonds_2.inp OK ( 0.98 sec) water_hbonds_dist.inp OK ( 1.09 sec) ethene.inp OK ( 0.92 sec) butane.inp OK ( 5.73 sec) deca_ala.inp OK ( 2.66 sec) deca_ala2.inp OK ( 0.47 sec) deca_ala2_xyz.inp OK ( 0.64 sec) deca_ala2_xyz_pdb.inp OK ( 0.39 sec) deca_ala3.inp OK ( 0.26 sec) deca_ala_reftraj.inp OK ( 0.28 sec) deca_ala4.inp OK ( 0.29 sec) deca_ala_reftraj2.inp OK ( 0.26 sec) deca_ala_reftraj3.inp OK ( 0.15 sec) deca_ala5.inp OK ( 0.27 sec) h2po4.inp OK ( 0.61 sec) multi_psf.inp OK ( 1.62 sec) multi_frag.inp OK ( 2.77 sec) multi_frag_check.inp OK ( 2.14 sec) deca_ala_intern.inp OK ( 0.21 sec) water_intern.inp OK ( 0.13 sec) argon_msst.inp OK ( 0.19 sec) argon_msst_damped.inp OK ( 0.19 sec) h2.inp OK ( 0.10 sec) h2_parse.inp OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-1-2 (153 of 265) done in 27.03 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-7 si8_pmix_otdiag.inp OK ( 10.04 sec) si8_broy_kry.inp OK ( 7.19 sec) si8_broy_kry_r.inp OK ( 26.93 sec) H2O-meta-mindisp.inp OK ( 16.28 sec) H2O-meta-mindisp2.inp OK ( 12.32 sec) si8_broy_lsd.inp OK ( 5.42 sec) md-01.inp OK ( 5.63 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-7 (154 of 265) done in 83.82 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-cdft-4-3 HeH-noconstraint.inp OK ( 4.11 sec) HeH-cdft-newton-fd1.inp OK ( 10.17 sec) HeH-cdft-md-newton-1-1.inp OK ( 14.20 sec) HeH-cdft-md-broyden-5-1.inp OK ( 13.43 sec) HeH-cdft-md-broyden-5-5.inp OK ( 7.44 sec) HeH-mixed-cdft-md-newton-1-1.inp OK ( 5.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-cdft-4-3 (155 of 265) done in 54.53 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-4 acn.inp OK ( 2.97 sec) nh3-meta-1.inp OK ( 3.18 sec) nh3-meta-ref.inp OK ( 0.38 sec) nh3-meta-ref2.inp OK ( 0.16 sec) nh3-meta-2.inp OK ( 2.97 sec) ethene_colv0.inp OK ( 3.44 sec) ethene_colv1.inp OK ( 3.52 sec) ethene_colv1_npt.inp OK ( 1.32 sec) ethene_colv2.inp OK ( 1.18 sec) ethene_colv2_npt.inp OK ( 1.58 sec) H2O-32_SPME_fp.inp OK ( 2.52 sec) H2O-restraint.inp OK ( 0.20 sec) ethene-restraint.inp OK ( 0.44 sec) ethene-restraint2.inp OK ( 0.42 sec) ethene-no-restraint.inp OK ( 0.39 sec) ethene-ck-restraint.inp OK ( 0.41 sec) H2O-restraint_3x3.inp OK ( 0.18 sec) nh3-restraint4x6.inp OK ( 0.36 sec) nh3-restraint-fixd.inp OK ( 0.39 sec) loop.inp OK ( 0.33 sec) pentadiene.inp OK ( 0.23 sec) cyhex.inp OK ( 0.25 sec) cycbut.inp OK ( 0.23 sec) H2O-1.inp OK ( 0.22 sec) H2O-2-mul0.inp OK ( 0.18 sec) H2O-2-ovwr.inp OK ( 0.23 sec) H2O-2-multi.inp OK ( 0.23 sec) H2O-2-multi-pw.inp OK ( 0.21 sec) h2o2_amber.inp OK ( 0.12 sec) gly_amber.inp OK ( 0.22 sec) mol_amber.inp OK ( 0.16 sec) acn_respa.inp OK ( 0.99 sec) nh3-restraint-fixd-2.inp OK ( 0.35 sec) nh3_wat-restraint-fixd-3.inp OK ( 1.38 sec) nh3_wat-restraint-fixd-4.inp OK ( 0.40 sec) nh3_bfgs.inp OK ( 0.33 sec) nh3_bfgs_r.inp OK ( 0.27 sec) ethene_colv1_growth.inp OK ( 1.02 sec) ethene_colv1_growth_lim.inp OK ( 0.88 sec) H2O-restraint_2.inp OK ( 0.30 sec) H2O-restraint_2r.inp OK ( 0.25 sec) nh3-meta-walks_1.inp OK ( 1.49 sec) nh3-meta-walks_2.inp OK ( 1.94 sec) nh3-meta-walks_1r.inp OK ( 1.67 sec) nh3-meta-walks_2r.inp OK ( 1.21 sec) H2O-meta-combine.inp OK ( 0.37 sec) lewis.inp OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-4 (156 of 265) done in 42.25 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-cdft-3 HeH-noconstraint.inp OK ( 9.78 sec) HeH-cdft-state-1.inp OK ( 10.60 sec) HeH-cdft-state-2.inp OK ( 5.01 sec) HeH-mixed-cdft-1.inp OK ( 1.26 sec) HeH-mixed-cdft-2.inp OK ( 1.13 sec) HeH-mixed-cdft-3.inp OK ( 1.32 sec) HeH-mixed-cdft-11.inp OK ( 0.59 sec) HeH-mixed-cdft-4.inp OK ( 0.67 sec) HeH-mixed-cdft-5.inp OK ( 0.79 sec) HeH-mixed-cdft-6.inp OK ( 2.30 sec) HeH-mixed-cdft-7.inp OK ( 2.54 sec) HeH-mixed-cdft-12.inp OK ( 0.61 sec) HeH-mixed-cdft-8.inp OK ( 1.07 sec) HeH-mixed-cdft-9.inp OK ( 1.48 sec) HeH-mixed-cdft-10.inp OK ( 4.48 sec) HeH-mixed-cdft-13.inp OK ( 1.38 sec) HeH-mixed-cdft-14.inp OK ( 1.81 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-cdft-3 (157 of 265) done in 46.82 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp OK ( 3.05 sec) Cu-H2-qmmm-image-1-gpw.inp OK ( 2.80 sec) Cu-H2-qmmm-image-2.inp OK ( 2.45 sec) Cu-H2-qmmm-image-3.inp OK ( 3.82 sec) Cu-H2-qmmm-image-4.inp OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/QS/regtest-image (158 of 265) done in 13.39 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-6-4 c8_kerker_gapw.inp OK ( 2.67 sec) c8_broy.inp OK ( 2.00 sec) c8_broy_gop.inp OK ( 4.64 sec) c8_broy_gapw.inp OK ( 2.59 sec) c8_broy_gapw_gop.inp OK ( 4.75 sec) Ne_nlcc_md.inp OK ( 5.87 sec) c8_broy_elpa.inp OK ( 2.12 sec) Ne_GAPW_nlcc_md.inp OK ( 4.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-6-4 (159 of 265) done in 28.93 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-2 H2O-32_ewald.inp OK ( 0.51 sec) H2O-32_PME.inp OK ( 0.77 sec) H2O-32_SPME.inp OK ( 0.40 sec) H2O-32_SPME_avg2.inp OK ( 0.19 sec) H2O-32_SPME_res_1.inp OK ( 0.17 sec) H2O-32_SPME_res_2.inp OK ( 0.20 sec) H2O-32_SPME_res_3.inp OK ( 0.23 sec) H2O-32_SPME_res_4.inp OK ( 0.21 sec) H2O-32_NPT.inp OK ( 0.48 sec) H2O-32_NPT_res_1.inp OK ( 0.18 sec) H2O-32_NPT_res_2.inp OK ( 0.54 sec) H2O-32_NPT_res_3.inp OK ( 0.22 sec) H2O-32_NPT_res_4.inp OK ( 0.22 sec) H2O-32_NPT_res_5.inp OK ( 0.39 sec) water_IPBV.inp OK ( 0.57 sec) water_IPBV_flex.inp OK ( 0.50 sec) sod.inp OK ( 0.29 sec) sod2.inp OK ( 0.28 sec) H2O-32_SPME_fixed.inp OK ( 0.94 sec) H2O-32_SPME_fixed_mol.inp OK ( 1.13 sec) nacl_wat.inp OK ( 1.71 sec) H2O-ST_debug.inp OK ( 2.50 sec) H2O-32_SPME_fixed_clv.inp OK ( 1.04 sec) H2O-32_SPME_fixed_cross_clv.inp OK ( 0.99 sec) H2O_cs_intra_debug.inp OK ( 3.61 sec) H2O_cs_intra_debug.inp OK ( 2.98 sec) H2O_cs_intra_geo_opt.inp OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-2 (160 of 265) done in 21.97 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-mp2-4 H2O_NO_HFX.inp OK ( 10.69 sec) H2O_ADMM_MP2.inp OK ( 23.34 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-mp2-4 (161 of 265) done in 34.03 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp OK ( 25.47 sec) RI_laplace_cubic_MP2_CH3.inp OK ( 17.20 sec) RI_laplace_cubic_MP2_CH3_svd.inp OK ( 7.69 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ri-laplace-mp2-cubic (162 of 265) done in 50.36 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-mp2-2 Ne2.inp OK ( 20.05 sec) H2O-02.inp OK ( 11.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-mp2-2 (163 of 265) done in 31.10 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp OK ( 4.85 sec) H2O-VIB-MS-INT-2.inp OK ( 1.79 sec) vib-mixed.inp OK ( 8.71 sec) dip-mixed.inp OK ( 1.32 sec) vib-int-mixed.inp OK ( 18.92 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ot-1-vib (164 of 265) done in 35.59 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp OK ( 5.22 sec) C11H24-qmmmgapw-gauss-0.inp OK ( 3.54 sec) H2O-qmmm-gapw-fdbg.inp OK ( 12.01 sec) H2O-qmmm-hfx.inp OK ( 5.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/QS/regtest-gapw (165 of 265) done in 26.48 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-mp2-3 H2O-03.inp OK ( 10.01 sec) CH3_GPW.inp OK ( 12.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-mp2-3 (166 of 265) done in 22.09 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp OK ( 4.15 sec) CH3-hybrid-b3lyp-lsd-g03.inp OK ( 4.99 sec) CH3-hybrid-handh-lsd.inp OK ( 2.93 sec) CH3-hybrid-handhlyp-lsd.inp OK ( 2.99 sec) CH3-hybrid-pbe0-lsd.inp OK ( 2.74 sec) NE-hybrid-HSE03-lda.inp OK ( 2.57 sec) NE-hybrid-HSE06-lda.inp OK ( 2.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hybrid-2 (167 of 265) done in 23.06 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-cdft-4-2 HeH-noconstraint.inp OK ( 2.76 sec) HeH-cdft-newton-fd1backward.inp OK ( 1.66 sec) HeH-cdft-newton-fd2.inp OK ( 2.05 sec) HeH-cdft-newton-fd1central.inp OK ( 2.09 sec) HeH-cdft-newton-ls-fd2backward.inp OK ( 5.21 sec) HeH-cdft-newton-fd1backward-restjacobian.inp OK ( 1.25 sec) HeH-cdft-newton-contls-fd2backward.inp OK ( 6.74 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-cdft-4-2 (168 of 265) done in 21.76 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp OK ( 6.11 sec) CH3_B2PLYP_allelec.inp OK ( 15.60 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-double-hybrid-3 (169 of 265) done in 21.72 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/DFTB/regtest-nonscc ch2o-1.inp OK ( 1.22 sec) ch2o-2.inp OK ( 1.04 sec) ch2o-3.inp OK ( 0.49 sec) ch2o-r.inp OK ( 0.41 sec) h2-1.inp OK ( 0.39 sec) h2-2.inp OK ( 0.17 sec) h2-3.inp OK ( 0.17 sec) h2-4.inp OK ( 0.29 sec) h2o-32_1.inp OK ( 2.35 sec) h2o-32_2.inp OK ( 0.75 sec) h2o-32_3.inp OK ( 0.61 sec) h2o-32_4.inp OK ( 3.79 sec) MoS.inp OK ( 0.89 sec) n2.inp OK ( 7.83 sec) s2.inp OK ( 0.94 sec) ch2o_atprop.inp OK ( 0.25 sec) MoS_atprop.inp OK ( 0.35 sec) h2o-32_atprop.inp OK ( 1.21 sec) co2_1.inp OK ( 1.36 sec) co2_2.inp OK ( 0.32 sec) co2_3.inp OK ( 0.29 sec) si_kp1.inp OK ( 1.11 sec) si_kp2.inp OK ( 6.41 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/DFTB/regtest-nonscc (170 of 265) done in 32.64 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp OK ( 2.89 sec) ace_ala_nme_pm6_01.inp OK ( 3.14 sec) ace_ala_nme_pm6_02.inp OK ( 4.34 sec) ace_ala_nme_pm6_03.inp OK ( 3.52 sec) ace_ala_nme_pm6_04.inp OK ( 18.84 sec) ace_ala_nme_pm6_05.inp OK ( 2.61 sec) ace_ala_nme_pm6_06.inp OK ( 1.83 sec) ace_ala_nme_pm6_07.inp OK ( 3.85 sec) ace_ala_nme_pm6_08.inp OK ( 4.37 sec) ace_ala_nme_pm6_09.inp OK ( 4.10 sec) ace_ala_nme_pm6_10.inp OK ( 2.60 sec) ace_ala_nme_pm6_11.inp OK ( 3.95 sec) ace_ala_nme_pm6_12.inp OK ( 3.29 sec) H2O-32-dftb-trs4.inp OK ( 1.20 sec) H2O-32-dftb-ls-5.inp OK ( 1.84 sec) H2O-32-dftb-ls-6.inp OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-dm-ls-scf-2 (171 of 265) done in 63.55 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-chi-1 H2O-chi-gpw-1.inp OK ( 7.59 sec) H2O-chi-gpw-2.inp OK ( 4.93 sec) O2-uks-chi-gpw-1.inp OK ( 15.91 sec) O2-uks-chi-gpw-2.inp OK ( 24.20 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-chi-1 (172 of 265) done in 52.63 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-dft-filtermat Si_bulk8.inp OK ( 10.29 sec) Si_bulk8-2.inp OK ( 6.17 sec) Si_bulk8-3.inp OK ( 6.13 sec) Si_bulk8-4.inp OK ( 6.03 sec) Si_bulk8-5.inp OK ( 6.88 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-dft-filtermat (173 of 265) done in 35.51 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/ATOM/regtest-2 H.inp OK ( 0.68 sec) He_1.inp OK ( 0.08 sec) He_2.inp OK ( 0.10 sec) He_3.inp OK ( 0.09 sec) He_5.inp OK ( 0.08 sec) F_1.inp OK ( 0.12 sec) F_2.inp OK ( 0.12 sec) F_3.inp OK ( 0.12 sec) F_4.inp OK ( 0.11 sec) F_5.inp OK ( 0.12 sec) U.inp OK ( 6.05 sec) Ru.inp OK ( 2.04 sec) Ru_basis.inp OK ( 0.12 sec) Ru_conf.inp OK ( 4.21 sec) atom_1.inp OK ( 0.09 sec) atom_2.inp OK ( 0.09 sec) atom_3.inp OK ( 0.08 sec) atom_4.inp OK ( 0.09 sec) atom_5.inp OK ( 0.09 sec) atom_c1.inp OK ( 0.06 sec) atom_c2.inp OK ( 0.07 sec) atom_c3.inp OK ( 0.07 sec) atom_c4.inp OK ( 0.08 sec) atom_c5.inp OK ( 0.06 sec) slater_0.inp OK ( 0.05 sec) slater_1.inp OK ( 0.06 sec) slater_2.inp OK ( 0.24 sec) slater_3.inp OK ( 0.05 sec) slater_4.inp OK ( 0.07 sec) slater_5.inp OK ( 0.07 sec) slater_6.inp OK ( 0.17 sec) slater_7.inp OK ( 1.41 sec) slater_8.inp OK ( 0.08 sec) slater_9.inp OK ( 0.27 sec) slater_10.inp OK ( 0.05 sec) Hg.inp OK ( 2.68 sec) C.inp OK ( 0.24 sec) C_ADMM.inp OK ( 0.30 sec) C_tpss.inp OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/ATOM/regtest-2 (174 of 265) done in 20.87 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-kp-3 cc1.inp OK ( 18.61 sec) bn1.inp OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-kp-3 (175 of 265) done in 19.31 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/SE/regtest-3-3 wfn_ex1.inp OK ( 14.34 sec) wfn_ex2.inp OK ( 7.03 sec) wfn_ex3.inp OK ( 8.00 sec) wfn_ex4.inp OK ( 8.57 sec) H2O-4.inp OK ( 11.65 sec) LiH.inp OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/SE/regtest-3-3 (176 of 265) done in 51.09 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/NEB/regtest-4 NEB-MIXED.inp OK ( 3.12 sec) 2gly_IT-NEB-CV.inp OK ( 12.76 sec) 2gly_IT-NEB-CV-res.inp OK ( 4.30 sec) UO2-2x2x2-CI-NEB-core-shell.inp OK ( 7.39 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp OK ( 3.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/NEB/regtest-4 (177 of 265) done in 31.51 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp OK ( 11.65 sec) Cubic_RPA_RSE_H2.inp OK ( 6.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ri-rpa-rse (178 of 265) done in 17.94 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/xTB/regtest-4 H2O-32-xtb-ls-1.inp OK ( 6.32 sec) H2O-32-xtb-ls-2.inp OK ( 1.14 sec) H2O-32-xtb-ls-3.inp OK ( 2.63 sec) H2O-32-xtb-ls-4.inp OK ( 1.91 sec) H2O-32-xtb-ls-5.inp OK ( 1.34 sec) H2O-32-xtb-ls-6.inp OK ( 2.25 sec) H2O-32-xtb-ls-7.inp OK ( 2.05 sec) H2O-32-xtb-ls-8.inp OK ( 1.50 sec) H2O-xtb-tc2-1.inp OK ( 0.98 sec) H2O-xtb-tc2-2.inp OK ( 1.01 sec) H2O-32-xtb-trs4.inp OK ( 0.53 sec) H2O-32-xtb-trs4-dyn.inp OK ( 0.58 sec) h2o_vib.inp OK ( 2.60 sec) tmol.inp OK ( 5.21 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/xTB/regtest-4 (179 of 265) done in 30.06 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp OK ( 11.06 sec) dftd2_t1.inp OK ( 0.80 sec) dftd2_t2.inp OK ( 0.48 sec) dftd2_t3.inp OK ( 0.47 sec) dftd2_t4.inp OK ( 1.91 sec) dftd3_t1.inp OK ( 0.51 sec) dftd3_t2.inp OK ( 0.33 sec) dftd3_t3.inp OK ( 0.49 sec) dftd3src1.inp OK ( 2.56 sec) dftd3src2.inp OK ( 9.92 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-dft-vdw-corr-1 (180 of 265) done in 28.53 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gw-ic-model IC_no_wf_update.inp OK ( 18.77 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gw-ic-model (181 of 265) done in 18.77 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp OK ( 9.85 sec) H2O-rsLDAlrMP2.inp OK ( 6.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-rs-dhft (182 of 265) done in 16.18 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-epr-2 NO2-EPR-1.inp OK ( 15.81 sec) NO2-EPR-2.inp OK ( 4.28 sec) NO2-EPR-3.inp OK ( 7.66 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-epr-2 (183 of 265) done in 27.75 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-meta H2O-IP-meta.inp OK ( 19.70 sec) acid_water_meta.inp OK ( 9.81 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-meta (184 of 265) done in 29.50 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp OK ( 10.75 sec) H2O_B2PLYP.inp OK ( 5.68 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-double-hybrid-1 (185 of 265) done in 16.44 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/xTB/regtest wdim_scc.inp OK ( 1.25 sec) wdim_nonscc.inp OK ( 0.36 sec) wdimmc_scc.inp OK ( 0.37 sec) wdimmc_nonscc.inp OK ( 0.37 sec) epc_1.inp OK ( 0.44 sec) epc_2.inp OK ( 0.34 sec) epc_3.inp OK ( 0.43 sec) epc_4.inp OK ( 0.54 sec) fdeb_1.inp OK ( 3.22 sec) fdeb_2.inp OK ( 3.16 sec) fdeb_3.inp OK ( 2.67 sec) fdeb_4.inp OK ( 3.56 sec) fdeb_5.inp OK ( 2.80 sec) fdeb_6.inp OK ( 4.32 sec) fdeb_7.inp OK ( 5.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/xTB/regtest (186 of 265) done in 28.93 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-9 nlcc-mix.inp OK ( 10.29 sec) C2H4_GRRM.inp OK ( 2.58 sec) h2o_GRRM.inp OK ( 5.20 sec) C2H4_frozen_GRRM.inp OK ( 0.50 sec) h2o_frozen_GRRM.inp OK ( 2.15 sec) C2H4_SCINE.inp OK ( 0.60 sec) h2o_SCINE.inp OK ( 5.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-9 (187 of 265) done in 26.51 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-nlmo pipek_C6H6.inp OK ( 14.73 sec) Si-nlmos.inp OK ( 9.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-nlmo (188 of 265) done in 24.09 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-8 G87.inp OK ( 2.60 sec) G87_2.inp OK ( 4.24 sec) G96.inp OK ( 2.41 sec) G96_ei_scale.inp OK ( 2.60 sec) water.inp OK ( 1.08 sec) water_vel.inp OK ( 1.19 sec) water_2.inp OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-8 (189 of 265) done in 15.59 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-cdft-4-1 HeH-noconstraint.inp OK ( 3.07 sec) HeH-cdft-secant.inp OK ( 2.30 sec) HeH-cdft-broyden-bt1.inp OK ( 3.73 sec) HeH-cdft-broyden-bt2.inp OK ( 3.55 sec) HeH-cdft-broyden-bt1explicit.inp OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-cdft-4-1 (190 of 265) done in 15.86 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/QS/regtest-4 crys_per_qmmm.inp OK ( 2.36 sec) crys_per_qmmm_anal.inp OK ( 1.95 sec) crys_per_qmmm_spln.inp OK ( 1.97 sec) crys_per_qmmm_none.inp OK ( 1.27 sec) acn-qmmm-re.inp OK ( 3.49 sec) acn-conn-1.inp OK ( 13.54 sec) wat_nacl.inp OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/QS/regtest-4 (191 of 265) done in 27.59 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-mp2-1 H2O-01.inp OK ( 6.80 sec) Li.inp OK ( 10.21 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-mp2-1 (192 of 265) done in 17.01 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-10 ar3_angvel_zero_000.inp OK ( 0.36 sec) ar3_angvel_zero_001.inp OK ( 0.20 sec) ar3_angvel_zero_002.inp OK ( 0.17 sec) water_2_angvel_zero_000.inp OK ( 0.20 sec) water_2_angvel_zero_001.inp OK ( 0.23 sec) water_2_angvel_zero_002.inp OK ( 0.22 sec) nh3-meta-0.inp OK ( 0.94 sec) nh3-meta-1.inp OK ( 1.03 sec) nh3-meta-2.inp OK ( 0.86 sec) nh3-meta-3.inp OK ( 0.92 sec) nh3-meta-4.inp OK ( 1.81 sec) c60_pl_pl_angl1_restr.inp OK ( 1.33 sec) c60_pl_pl_angl2_restr.inp OK ( 1.13 sec) c60_meta_lagr.inp OK ( 0.29 sec) 2gly_mtd_rp_dp_rmsd.inp OK ( 0.65 sec) 2gly_mtd_rprmsd.inp OK ( 0.59 sec) 2gly_mtd_dprmsd.inp OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-10 (193 of 265) done in 11.65 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp OK ( 13.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-sccs-2 (194 of 265) done in 13.33 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-sym-4 c_32_austerite.inp OK ( 0.47 sec) c_32_B6Cu.inp OK ( 0.13 sec) c_32_BaHg11.inp OK ( 0.14 sec) c_32_bcc.inp OK ( 0.14 sec) c_32_bcristobalite.inp OK ( 0.29 sec) c_32_Ca33Ge.inp OK ( 0.22 sec) c_32_Ca7Ge.inp OK ( 0.36 sec) c_32_causterite.inp OK ( 0.16 sec) c_32_cferrite.inp OK ( 0.52 sec) c_32_Cr23C6.inp OK ( 0.46 sec) c_32_Cr3Si.inp OK ( 0.10 sec) c_32_CsCl.inp OK ( 0.10 sec) c_32_Cu2Mg.inp OK ( 0.19 sec) c_32_Cu3Au.inp OK ( 0.12 sec) c_32_diamond.inp OK ( 0.20 sec) c_32_F3W3C.inp OK ( 0.30 sec) c_32_fcc.inp OK ( 0.19 sec) c_32_ferrite.inp OK ( 0.18 sec) c_32_fluorite.inp OK ( 0.21 sec) c_32_Ga4Ni3.inp OK ( 0.19 sec) c_32_hausterite.inp OK ( 0.14 sec) c_32_Heusler.inp OK ( 0.38 sec) c_32_hferrite16.inp OK ( 0.17 sec) c_32_hferrite54.inp OK ( 0.20 sec) c_32_La2O3.inp OK ( 0.14 sec) c_32_NaCl.inp OK ( 0.26 sec) c_32_NbO.inp OK ( 0.11 sec) c_32_NiTi2.inp OK ( 0.25 sec) c_32_Pt3O4.inp OK ( 0.14 sec) c_32_Sb2Tl7.inp OK ( 0.14 sec) c_32_Si34.inp OK ( 0.24 sec) c_32_Si46.inp OK ( 0.17 sec) c_32_spinel.inp OK ( 0.30 sec) c_32_UB12.inp OK ( 0.24 sec) c_3_Te.inp OK ( 0.13 sec) c_4_PbZrO3.inp OK ( 0.15 sec) c_5_AgAuTe4.inp OK ( 0.12 sec) c_5_AlCl3.inp OK ( 0.09 sec) c_5_AsCu3S4.inp OK ( 0.09 sec) c_5_aSe.inp OK ( 0.12 sec) c_5_AsGa.inp OK ( 0.08 sec) c_5_AsK3S4.inp OK ( 0.09 sec) c_5_Au5Mn2.inp OK ( 0.09 sec) c_5_AuTe2.inp OK ( 0.09 sec) c_5_B2Pd5.inp OK ( 0.08 sec) c_5_bSe.inp OK ( 0.08 sec) c_5_CdTe.inp OK ( 0.09 sec) c_5_CeNiC2.inp OK ( 0.08 sec) c_5_CuO.inp OK ( 0.09 sec) c_5_FeCaSi2O6.inp OK ( 0.12 sec) c_5_GeS2.inp OK ( 0.11 sec) c_5_HgBr2.inp OK ( 0.07 sec) c_5_KClO3.inp OK ( 0.07 sec) c_5_NiTi.inp OK ( 0.08 sec) c_5_O2.inp OK ( 0.07 sec) c_5_P84.inp OK ( 0.26 sec) c_5_PdSn2.inp OK ( 0.10 sec) c_5_Pu.inp OK ( 0.10 sec) c_5_ZrO2.inp OK ( 0.10 sec) c_7_AgZn.inp OK ( 0.08 sec) c_7_BiI3.inp OK ( 0.08 sec) c_7_cubane.inp OK ( 0.11 sec) c_7_FeTiO3.inp OK ( 0.10 sec) c_7_PdAl.inp OK ( 0.13 sec) c_8_AlF3.inp OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-sym-4 (195 of 265) done in 10.63 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp OK ( 2.57 sec) nh3_g4x6_excl_qm.inp OK ( 1.72 sec) water_colv_excl_mm.inp OK ( 1.40 sec) water_colv_excl_qm.inp OK ( 1.46 sec) water_fixd_excl_mm.inp OK ( 1.16 sec) water_fixd_excl_qm.inp OK ( 1.59 sec) water_g3x3_excl_mm.inp OK ( 0.96 sec) water_g3x3_excl_qm.inp OK ( 1.63 sec) Si_tersoff_qmmm.inp OK ( 22.85 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/SE/regtest_2 (196 of 265) done in 35.34 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/DFTB/regtest wdim_scc.inp OK ( 1.16 sec) wdim_nonscc.inp OK ( 0.28 sec) wdimmc_scc.inp OK ( 0.29 sec) wdimmc_nonscc.inp OK ( 0.27 sec) epc_1.inp OK ( 0.35 sec) epc_2.inp OK ( 0.29 sec) epc_3.inp OK ( 0.29 sec) epc_4.inp OK ( 0.36 sec) fdeb_1.inp OK ( 2.68 sec) fdeb_2.inp OK ( 3.64 sec) fdeb_3.inp OK ( 2.39 sec) fdeb_4.inp OK ( 3.74 sec) fdeb_5.inp OK ( 4.09 sec) fdeb_6.inp OK ( 5.40 sec) fdeb_7.inp OK ( 8.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/DFTB/regtest (197 of 265) done in 33.79 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp OK ( 5.41 sec) si8_lsd_broy_wc_list.inp OK ( 4.89 sec) si8_lsd_broy_wc_list_rst.inp OK ( 4.09 sec) si8_lsd_broy_fm0.2.inp OK ( 4.23 sec) c8_kerker.inp OK ( 1.26 sec) c8_pmix.inp OK ( 1.17 sec) c8_pmix_gapw.inp OK ( 1.96 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-6-3 (198 of 265) done in 23.01 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-md-lgvregion langevin_regions-1.inp OK ( 6.96 sec) langevin_regions-2.inp OK ( 2.90 sec) langevin_regions-3.inp OK ( 3.05 sec) langevin_regions-4.inp OK ( 3.08 sec) langevin_regions-5.inp OK ( 7.35 sec) langevin_regions-6.inp OK ( 3.44 sec) langevin_regions-7.inp OK ( 2.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-md-lgvregion (199 of 265) done in 29.70 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hirshfeld htest_1.inp OK ( 2.57 sec) htest_2.inp OK ( 1.02 sec) htest_3.inp OK ( 1.16 sec) htest_4.inp OK ( 1.01 sec) htest_5.inp OK ( 0.70 sec) htest_6.inp OK ( 0.82 sec) htest_7.inp OK ( 1.23 sec) htest_8.inp OK ( 1.26 sec) htest_9.inp OK ( 1.06 sec) hlsd_1.inp OK ( 2.44 sec) hlsd_2.inp OK ( 1.96 sec) hlsd_3.inp OK ( 1.20 sec) hlsd_4.inp OK ( 1.26 sec) hlsd_5.inp OK ( 1.45 sec) hlsd_6.inp OK ( 1.34 sec) hlsd_7.inp OK ( 1.22 sec) hlsd_8.inp OK ( 1.29 sec) hlsd_9.inp OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hirshfeld (200 of 265) done in 24.33 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-2-1 H2-vib.inp OK ( 4.75 sec) H2-vib_tc.inp OK ( 3.97 sec) H2O-2.inp OK ( 3.39 sec) H2O-3.inp OK ( 1.44 sec) H2O-4.inp OK ( 1.28 sec) ZrO.inp OK ( 2.14 sec) Ar-12.inp OK ( 1.04 sec) Ar-13.inp OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gpw-2-1 (201 of 265) done in 19.09 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-almo-eda almo-eda-x.inp OK ( 24.79 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-almo-eda (202 of 265) done in 24.79 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-cdft-1 water-noconstraint.inp OK ( 4.81 sec) water-cdft-1.inp OK ( 0.73 sec) water-cdft-2.inp OK ( 0.76 sec) water-cdft-3.inp OK ( 0.69 sec) water-cdft-4.inp OK ( 0.84 sec) water-cdft-5.inp OK ( 0.73 sec) water-cdft-6.inp OK ( 0.69 sec) water-cdft-9.inp OK ( 7.43 sec) water-cdft-7.inp OK ( 0.60 sec) water-cdft-8.inp OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-cdft-1 (203 of 265) done in 17.90 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ot-refine h2o_ot_refine_1.inp OK ( 5.09 sec) h2o_ot_refine_2.inp OK ( 0.92 sec) h2o_ot_refine_diis_1.inp OK ( 1.06 sec) h2o_ot_refine_diis_2.inp OK ( 1.10 sec) o2_ot_refine_1.inp OK ( 6.94 sec) o2_ot_refine_2.inp OK ( 1.28 sec) o2_ot_refine_diis_1.inp OK ( 1.62 sec) o2_ot_refine_diis_2.inp OK ( 1.40 sec) ethylene_l1_loc.inp OK ( 4.36 sec) o2_ot_refine_roks.inp OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ot-refine (204 of 265) done in 26.19 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-1-1 Si_1000.inp OK ( 0.45 sec) pot_input.inp OK ( 0.30 sec) pot_bond.inp OK ( 0.16 sec) pot_bend.inp OK ( 0.24 sec) pot_ub.inp OK ( 0.16 sec) pot_tor.inp OK ( 0.13 sec) pot_onfo.inp OK ( 0.13 sec) pot_onfo_elec.inp OK ( 0.18 sec) gmax.inp OK ( 0.25 sec) argon_wildcard.inp OK ( 0.12 sec) argon_muc.inp OK ( 0.83 sec) argon_muc-r.inp OK ( 0.91 sec) argon.inp OK ( 0.72 sec) argon_npt.inp OK ( 0.74 sec) water_1.inp OK ( 1.33 sec) water_1_res_1.inp OK ( 0.27 sec) water_1_res_2.inp OK ( 0.27 sec) water_1_res_3.inp OK ( 0.22 sec) water_2.inp OK ( 2.72 sec) water_2_rescaleF.inp OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-1-1 (205 of 265) done in 11.75 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp OK ( 1.87 sec) H2O-dft-ls-NEWTONSCHULZ.inp OK ( 0.90 sec) H2O-dft-ls-PROOT3.inp OK ( 0.80 sec) H2O-dft-ls-PROOT4.inp OK ( 0.71 sec) H2O-dft-ls-PROOT5.inp OK ( 0.67 sec) H2O-dft-ls-NEWTONSCHULZ3.inp OK ( 0.68 sec) H2O-dft-ls-NEWTONSCHULZ4.inp OK ( 0.73 sec) H2O-dft-ls-NEWTONSCHULZ5.inp OK ( 0.70 sec) H2O-dft-ls-NEWTONSCHULZ6.inp OK ( 0.59 sec) H2O-dft-ls-NEWTONSCHULZ7.inp OK ( 0.64 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp OK ( 0.60 sec) H2O-dft-ls-SUBMATRIX-NS.inp OK ( 0.69 sec) H2O-dft-ls-SUBMATRIX-NS3.inp OK ( 1.06 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp OK ( 1.28 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp OK ( 0.74 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-dm-ls-scf-4 (206 of 265) done in 13.36 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gapw-2 Li-ROKS.inp OK ( 2.79 sec) NO2-ROKS.inp OK ( 5.57 sec) C-levelshift.inp OK ( 1.52 sec) H2-pbe-restart-run.inp OK ( 4.87 sec) H2-pbe-restart-rerun.inp OK ( 1.32 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-gapw-2 (207 of 265) done in 16.07 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-all-electron H2O-xrd.inp OK ( 3.22 sec) H2O-rhotot-cube.inp OK ( 2.15 sec) NO2-rhotot-cube.inp OK ( 6.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-all-electron (208 of 265) done in 12.09 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-14 argon-nve.inp OK ( 1.32 sec) argon-nose.inp OK ( 0.75 sec) argon-csvr.inp OK ( 0.63 sec) argon-gle.inp OK ( 0.79 sec) argon-gle_r.inp OK ( 0.79 sec) water_mm3.inp OK ( 0.05 sec) lamol.inp OK ( 1.87 sec) imp_test_11.inp OK ( 0.07 sec) imp_test_12.inp OK ( 0.09 sec) imp_test_21.inp OK ( 0.07 sec) imp_test_22.inp OK ( 0.06 sec) opbend_test.inp OK ( 0.07 sec) 11_exvdw_12_exei.inp OK ( 0.15 sec) 11_exvdw_11_exei.inp OK ( 0.12 sec) 12_exvdw_12_exei.inp OK ( 0.15 sec) 12_exvdw_12_exei_list_1.inp OK ( 0.13 sec) 12_exvdw_12_exei_list_1_check.inp OK ( 0.13 sec) 12_exvdw_12_exei_list_2.inp OK ( 0.15 sec) 12_exvdw_12_exei_list_2_c.inp OK ( 0.14 sec) 12_exvdw_12_exei_list_empty.inp OK ( 0.13 sec) H2O-1-fues.inp OK ( 0.07 sec) ignore.inp OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-14 (209 of 265) done in 7.84 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp OK ( 6.62 sec) H2O_DSD-BLYP.inp OK ( 6.11 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-double-hybrid-2 (210 of 265) done in 12.73 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp OK ( 0.71 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-excl-R (211 of 265) done in 12.25 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp OK ( 0.53 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-excl-G (212 of 265) done in 11.47 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/QS/regtest-shell-pol input_rigid.inp OK ( 16.52 sec) input_shell.inp OK ( 10.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/QS/regtest-shell-pol (213 of 265) done in 26.60 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp OK ( 4.29 sec) HeH-cdft-state-1.inp OK ( 1.98 sec) HeH-cdft-state-2.inp OK ( 5.55 sec) HeH-mixed-cdft-1.inp OK ( 2.26 sec) HeH-mixed-cdft-2.inp OK ( 0.76 sec) HeH-mixed-cdft-3.inp OK ( 0.84 sec) HeH-mixed-cdft-8.inp OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-cdft-hirshfeld-2 (214 of 265) done in 16.26 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/FE/regtest-1 Solv_alch_chng.inp OK ( 3.54 sec) Solv_alch_chng_dist.inp OK ( 2.53 sec) Solv_alch_chng_simpl.inp OK ( 2.39 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/FE/regtest-1 (215 of 265) done in 8.47 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hfx-2 H2O-c.inp OK ( 3.09 sec) H2O-sl.inp OK ( 1.35 sec) H2O-lsd-c.inp OK ( 2.14 sec) H2O-lsd-sl.inp OK ( 1.51 sec) H2O-lsd-c_ic.inp OK ( 1.30 sec) H2O-lsd-sl_ic.inp OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hfx-2 (216 of 265) done in 10.94 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp OK ( 3.33 sec) H2O-hybrid-bhandhlyp.inp OK ( 2.08 sec) H2O-hybrid-pbe0.inp OK ( 2.39 sec) H2O-hybrid-b3lyp.inp OK ( 2.14 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-hybrid-1 (217 of 265) done in 9.95 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-sym-3 c_27_CdPt3.inp OK ( 0.25 sec) c_27_CdSb.inp OK ( 0.12 sec) c_27_Cementite.inp OK ( 0.15 sec) c_27_CNCl.inp OK ( 0.11 sec) c_27_Co2Si.inp OK ( 0.10 sec) c_27_CrB.inp OK ( 0.07 sec) c_27_Cu3Sb.inp OK ( 0.07 sec) c_27_CuSbS2.inp OK ( 0.11 sec) c_27_CuTe.inp OK ( 0.10 sec) c_27_Fe2C.inp OK ( 0.10 sec) c_27_FeB.inp OK ( 0.12 sec) c_27_FeS2.inp OK ( 0.14 sec) c_27_Ga3Pt5.inp OK ( 0.10 sec) c_27_GeS.inp OK ( 0.10 sec) c_27_gPu.inp OK ( 0.09 sec) c_27_HgCl2.inp OK ( 0.10 sec) c_27_I2.inp OK ( 0.09 sec) c_27_KCNS.inp OK ( 0.12 sec) c_27_MgB2C2.inp OK ( 0.14 sec) c_27_MgB4.inp OK ( 0.11 sec) c_27_MnP.inp OK ( 0.12 sec) c_27_MoPt2.inp OK ( 0.10 sec) c_27_PbCl2.inp OK ( 0.10 sec) c_27_PtSn4.inp OK ( 0.10 sec) c_27_ReSi2.inp OK ( 0.10 sec) c_27_Sb2O3.inp OK ( 0.12 sec) c_27_Sb2S3.inp OK ( 0.11 sec) c_27_sGa.inp OK ( 0.07 sec) c_27_SnS.inp OK ( 0.07 sec) c_27_SSi2.inp OK ( 0.09 sec) c_27_TiO2.inp OK ( 0.14 sec) c_27_TiS2.inp OK ( 0.09 sec) c_27_TlF.inp OK ( 0.09 sec) c_28_aHg.inp OK ( 0.13 sec) c_28_arsenic.inp OK ( 0.13 sec) c_28_bPo.inp OK ( 0.10 sec) c_28_CO.inp OK ( 0.07 sec) c_28_corundum.inp OK ( 0.09 sec) c_28_CoU.inp OK ( 0.10 sec) c_28_CuPt.inp OK ( 0.09 sec) c_28_Ga4Ni.inp OK ( 0.11 sec) c_28_NH3.inp OK ( 0.10 sec) c_28_NiSSb.inp OK ( 0.09 sec) c_29_Al12W.inp OK ( 0.10 sec) c_29_aN2.inp OK ( 0.11 sec) c_29_BC8.inp OK ( 0.10 sec) c_29_bixbyite.inp OK ( 0.17 sec) c_29_SC16.inp OK ( 0.13 sec) c_29_skutterudite.inp OK ( 0.11 sec) c_2_aPu.inp OK ( 0.10 sec) c_2_Cf.inp OK ( 0.08 sec) c_2_P2I4.inp OK ( 0.10 sec) c_31_aMn.inp OK ( 0.15 sec) c_31_AsCu3S4.inp OK ( 0.12 sec) c_31_C3Pu2.inp OK ( 0.11 sec) c_31_cl16.inp OK ( 0.08 sec) c_31_Cu5Zn8.inp OK ( 0.10 sec) c_31_Fe4C.inp OK ( 0.08 sec) c_31_MgAgAs.inp OK ( 0.14 sec) c_31_MgSnCu4.inp OK ( 0.13 sec) c_31_SiF4.inp OK ( 0.18 sec) c_31_sulvanite.inp OK ( 0.14 sec) c_31_zincblende.inp OK ( 0.11 sec) c_32_Ag2O.inp OK ( 0.14 sec) c_32_aPo.inp OK ( 0.10 sec) c_32_aReO3.inp OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-sym-3 (218 of 265) done in 7.30 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-as h2o.inp OK ( 3.61 sec) be.inp OK ( 4.99 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-as (219 of 265) done in 8.60 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-rtp-1 H2plus-rtp.inp OK ( 3.57 sec) H2plus-rtp-1.inp OK ( 1.04 sec) H2-rtp.inp OK ( 1.36 sec) H2-emd.inp OK ( 1.81 sec) H2plus-emd-1.inp OK ( 1.40 sec) H2plus-emd.inp OK ( 2.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-rtp-1 (220 of 265) done in 11.35 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/FARMING/regtest-1 farming-1.inp OK ( 2.17 sec) farming-2.inp OK ( 1.88 sec) farming-3.inp OK ( 0.62 sec) farming-4.inp OK ( 1.58 sec) farming-5.inp OK ( 1.16 sec) farming-6.inp OK ( 0.56 sec) farming-7.inp OK ( 0.90 sec) farming-8.inp OK ( 1.00 sec) farming-9.inp OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/FARMING/regtest-1 (221 of 265) done in 10.09 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-sym-1 c_10_aB.inp OK ( 0.32 sec) c_10_Al3Ni2.inp OK ( 0.07 sec) c_10_aSm.inp OK ( 0.06 sec) c_10_BaPtSb.inp OK ( 0.08 sec) c_10_bB.inp OK ( 0.47 sec) c_10_Bi2Te3.inp OK ( 0.09 sec) c_10_bO2.inp OK ( 0.08 sec) c_10_CaC6.inp OK ( 0.10 sec) c_10_caswellsiverite.inp OK ( 0.11 sec) c_10_Fe7W6.inp OK ( 0.11 sec) c_10_H3Ho.inp OK ( 0.13 sec) c_10_hgraphite.inp OK ( 0.09 sec) c_10_LiNbO3.inp OK ( 0.10 sec) c_10_Mo2B5.inp OK ( 0.09 sec) c_10_omega.inp OK ( 0.08 sec) c_10_WC.inp OK ( 0.08 sec) c_12_Al2CdS4.inp OK ( 0.11 sec) c_12_BPO4.inp OK ( 0.10 sec) c_13_MoNi4.inp OK ( 0.09 sec) c_13_PdS.inp OK ( 0.10 sec) c_13_Te4Ti5.inp OK ( 0.11 sec) c_14_cristaobalite.inp OK ( 0.08 sec) c_14_keatite.inp OK ( 0.14 sec) c_14_ST12.inp OK ( 0.11 sec) c_15_BaS3.inp OK ( 0.09 sec) c_15_chalcopyrite.inp OK ( 0.10 sec) c_15_PZT.inp OK ( 0.11 sec) c_15_stannite.inp OK ( 0.10 sec) c_17_Al2Cu.inp OK ( 0.11 sec) c_17_Al3Ti.inp OK ( 0.09 sec) c_17_Al3Zr.inp OK ( 0.12 sec) c_17_Al4Ba.inp OK ( 0.10 sec) c_17_anatase.inp OK ( 0.10 sec) c_17_aPa.inp OK ( 0.10 sec) c_17_AsCuSiZr.inp OK ( 0.11 sec) c_17_AuCu.inp OK ( 0.08 sec) c_17_B50.inp OK ( 0.21 sec) c_17_bBeO.inp OK ( 0.11 sec) c_17_BCT5Si.inp OK ( 0.08 sec) c_17_bNp.inp OK ( 0.08 sec) c_17_bSn.inp OK ( 0.09 sec) c_17_bU.inp OK ( 0.14 sec) c_17_Cu2Sb.inp OK ( 0.08 sec) c_17_CuTi3.inp OK ( 0.09 sec) c_17_Ga2Hf.inp OK ( 0.12 sec) c_17_gCuTi.inp OK ( 0.10 sec) c_17_HoCoGa5.inp OK ( 0.10 sec) c_17_In2S3.inp OK ( 0.13 sec) c_17_In.inp OK ( 0.08 sec) c_17_Ir3Si.inp OK ( 0.09 sec) c_17_Mn12Th.inp OK ( 0.12 sec) c_17_Mn3O4.inp OK ( 0.13 sec) c_17_MoB.inp OK ( 0.10 sec) c_17_MoSi2.inp OK ( 0.09 sec) c_17_N2.inp OK ( 0.11 sec) c_17_NbNi8.inp OK ( 0.12 sec) c_17_NbP.inp OK ( 0.11 sec) c_17_PbO.inp OK ( 0.13 sec) c_17_PPr4.inp OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-sym-1 (222 of 265) done in 6.78 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-sym-2 c_17_PtS.inp OK ( 0.26 sec) c_17_rutile.inp OK ( 0.10 sec) c_17_sCrFe.inp OK ( 0.16 sec) c_17_SeTl.inp OK ( 0.09 sec) c_17_Si2U3.inp OK ( 0.10 sec) c_17_SiU3.inp OK ( 0.09 sec) c_17_TCC.inp OK ( 0.12 sec) c_17_ThH2.inp OK ( 0.09 sec) c_17_V4Zn5.inp OK ( 0.11 sec) c_17_zircon.inp OK ( 0.14 sec) c_1_AsKSe2.inp OK ( 0.09 sec) c_1_FeS2.inp OK ( 0.08 sec) c_21_bainite.inp OK ( 0.10 sec) c_21_bquartz.inp OK ( 0.12 sec) c_21_CrSi2.inp OK ( 0.11 sec) c_21_Mg2Ni.inp OK ( 0.09 sec) c_22_Al5C3N.inp OK ( 0.12 sec) c_22_bgraphite.inp OK ( 0.10 sec) c_22_BN.inp OK ( 0.08 sec) c_22_moissanite4.inp OK ( 0.09 sec) c_22_moissanite6.inp OK ( 0.11 sec) c_22_wurzite.inp OK ( 0.08 sec) c_23_calcite.inp OK ( 0.10 sec) c_23_Fe2P.inp OK ( 0.09 sec) c_23_KAgCN2.inp OK ( 0.14 sec) c_24_aLa.inp OK ( 0.11 sec) c_24_AlB4Mg.inp OK ( 0.11 sec) c_24_AlCCr2.inp OK ( 0.11 sec) c_24_AlN3Ti4.inp OK ( 0.11 sec) c_24_AsTi.inp OK ( 0.10 sec) c_24_BNk.inp OK ( 0.12 sec) c_24_CaCu5.inp OK ( 0.10 sec) c_24_CaIn2.inp OK ( 0.11 sec) c_24_CMo.inp OK ( 0.12 sec) c_24_CoSn.inp OK ( 0.11 sec) c_24_Ctb.inp OK ( 0.09 sec) c_24_Cu2Te.inp OK ( 0.09 sec) c_24_CuS.inp OK ( 0.11 sec) c_24_graphite.inp OK ( 0.10 sec) c_24_hcpA3.inp OK ( 0.09 sec) c_24_idealo.inp OK ( 0.07 sec) c_24_InNi2.inp OK ( 0.11 sec) c_24_lavesC14.inp OK ( 0.12 sec) c_24_lavesC36.inp OK ( 0.15 sec) c_24_Li3N.inp OK ( 0.11 sec) c_24_LiBC.inp OK ( 0.11 sec) c_24_londsalite.inp OK ( 0.08 sec) c_24_MoS2.inp OK ( 0.10 sec) c_24_Na3As.inp OK ( 0.08 sec) c_24_Ni3Sn.inp OK ( 0.10 sec) c_24_NiAs.inp OK ( 0.11 sec) c_24_sHex.inp OK ( 0.07 sec) c_24_tridymite.inp OK ( 0.11 sec) c_24_W2B5.inp OK ( 0.11 sec) c_25_AgAuSe.inp OK ( 0.09 sec) c_25_AlPS4.inp OK ( 0.10 sec) c_25_BaS3.inp OK ( 0.10 sec) c_27_aIrV.inp OK ( 0.20 sec) c_27_aNp.inp OK ( 0.10 sec) c_27_aS.inp OK ( 0.11 sec) c_27_aU.inp OK ( 0.13 sec) c_27_bP.inp OK ( 0.16 sec) c_27_C3Cr7.inp OK ( 0.17 sec) c_27_CaCl2.inp OK ( 0.08 sec) c_27_CaTiO3.inp OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-sym-2 (223 of 265) done in 7.08 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp OK ( 11.90 sec) h2o-nmr-nics-1.inp OK ( 6.49 sec) no-gapw-nics.inp OK ( 5.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-nmr-3 (224 of 265) done in 23.56 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-cdft-2 HeH-noconstraint.inp OK ( 2.24 sec) He+-noconstraint.inp OK ( 0.66 sec) H-noconstraint.inp OK ( 0.65 sec) HeH-cdft-1.inp OK ( 0.51 sec) HeH-cdft-2.inp OK ( 0.63 sec) HeH-cdft-3.inp OK ( 0.53 sec) HeH-cdft-4.inp OK ( 0.62 sec) HeH-cdft-9.inp OK ( 0.69 sec) HeH-cdft-5.inp OK ( 1.04 sec) HeH-cdft-6.inp OK ( 1.05 sec) HeH-cdft-7.inp OK ( 0.89 sec) HeH-cdft-8.inp OK ( 0.49 sec) HeH-cdft-10.inp OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-cdft-2 (225 of 265) done in 10.68 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp OK ( 1.23 sec) 2gly_DIIS-NEB.inp OK ( 0.79 sec) 2gly_DIIS-SD-NEB.inp OK ( 0.62 sec) 2gly_DIIS-SD-2.inp OK ( 0.93 sec) 2gly_DIIS-DNEB.inp OK ( 0.92 sec) 2gly_DIIS-SM.inp OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/NEB/regtest-2 (226 of 265) done in 5.44 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp OK ( 2.46 sec) He+-noconstraint.inp OK ( 0.60 sec) H-noconstraint.inp OK ( 0.57 sec) HeH-cdft-1.inp OK ( 0.64 sec) HeH-cdft-2.inp OK ( 0.48 sec) HeH-cdft-3.inp OK ( 0.49 sec) HeH-cdft-4.inp OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-cdft-hirshfeld (227 of 265) done in 6.01 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-cdft-3-1 HeH-noconstraint.inp OK ( 2.08 sec) HeH-cdft-state-1.inp OK ( 2.20 sec) HeH-cdft-state-2-reversed.inp OK ( 2.66 sec) HeH-mixed-cdft-reversed-1.inp OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-cdft-3-1 (228 of 265) done in 8.04 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-nmr-2 He_nmr_full.inp OK ( 8.93 sec) he2_bug_disp.inp OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-nmr-2 (229 of 265) done in 10.34 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-optbas H2O-ref.inp OK ( 5.35 sec) opt-1.inp OK ( 5.11 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-optbas (230 of 265) done in 10.46 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-sym-5 c_8_aquartz.inp OK ( 0.21 sec) c_8_Fe2P.inp OK ( 0.09 sec) c_8_gSe.inp OK ( 0.07 sec) c_8_Ni3S2.inp OK ( 0.06 sec) c_9_LiNbO3.inp OK ( 0.07 sec) c_9_moissanite.inp OK ( 0.07 sec) c_9_NiS.inp OK ( 0.07 sec) c_s24_CrCl3.inp OK ( 0.09 sec) G_C1.inp OK ( 0.08 sec) G_C2h.inp OK ( 0.05 sec) G_C2.inp OK ( 0.07 sec) G_C2v.inp OK ( 0.05 sec) G_C3h.inp OK ( 0.06 sec) G_C3.inp OK ( 0.08 sec) G_C3v.inp OK ( 0.08 sec) G_C4h.inp OK ( 0.10 sec) G_C4.inp OK ( 0.12 sec) G_C4v.inp OK ( 0.08 sec) G_C5h.inp OK ( 0.08 sec) G_C5.inp OK ( 0.06 sec) G_C5v.inp OK ( 0.07 sec) G_C6h.inp OK ( 0.08 sec) G_C6.inp OK ( 0.07 sec) G_C6v.inp OK ( 0.07 sec) G_C7h.inp OK ( 0.06 sec) G_C7.inp OK ( 0.06 sec) G_C7v.inp OK ( 0.06 sec) G_C8h.inp OK ( 0.07 sec) G_C8.inp OK ( 0.09 sec) G_C8v.inp OK ( 0.08 sec) G_Ci.inp OK ( 0.08 sec) G_Cinfv.inp OK ( 0.07 sec) G_Cs.inp OK ( 0.05 sec) G_D2d.inp OK ( 0.06 sec) G_D2h.inp OK ( 0.06 sec) G_D2.inp OK ( 0.06 sec) G_D3d.inp OK ( 0.06 sec) G_D3h.inp OK ( 0.05 sec) G_D3.inp OK ( 0.07 sec) G_D4d.inp OK ( 0.06 sec) G_D4h.inp OK ( 0.05 sec) G_D4.inp OK ( 0.06 sec) G_D5d.inp OK ( 0.06 sec) G_D5h.inp OK ( 0.06 sec) G_D5.inp OK ( 0.05 sec) G_D6d.inp OK ( 0.05 sec) G_D6h.inp OK ( 0.05 sec) G_D6.inp OK ( 0.05 sec) G_D7d.inp OK ( 0.05 sec) G_D7h.inp OK ( 0.05 sec) G_D7.inp OK ( 0.08 sec) G_D8d.inp OK ( 0.08 sec) G_D8h.inp OK ( 0.06 sec) G_D8.inp OK ( 0.08 sec) G_Dinfh.inp OK ( 0.06 sec) G_Ih.inp OK ( 0.09 sec) G_I.inp OK ( 0.10 sec) G_Kh.inp OK ( 0.09 sec) G_Oh.inp OK ( 0.08 sec) G_O.inp OK ( 0.08 sec) G_S4.inp OK ( 0.06 sec) G_S6.inp OK ( 0.06 sec) G_S8.inp OK ( 0.05 sec) G_Td.inp OK ( 0.06 sec) G_Th.inp OK ( 0.07 sec) G_T.inp OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-sym-5 (231 of 265) done in 4.65 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-elpa-qr si128-elpa.inp OK ( 3.75 sec) si128-elpa-qr.inp OK ( 2.43 sec) si128-elpa-qr-unsafe.inp OK ( 2.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-elpa-qr (232 of 265) done in 8.53 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp OK ( 3.93 sec) h2o_ot_chol_diis_1.inp OK ( 0.53 sec) h2o_ot_lwdn_1.inp OK ( 0.72 sec) h2o_ot_lwdn_diis_1.inp OK ( 0.77 sec) o2_ot_chol_1.inp OK ( 5.10 sec) o2_ot_chol_diis_1.inp OK ( 0.80 sec) o2_ot_lwdn_1.inp OK ( 1.24 sec) o2_ot_lwdn_diis_1.inp OK ( 0.80 sec) h2o_ot_precond_2.inp OK ( 0.84 sec) h2o_ot_precond_3.inp OK ( 0.52 sec) h2o_ot_precond_5.inp OK ( 0.44 sec) h2o_ot_precond_6.inp OK ( 0.44 sec) h2o_ot_precond_7.inp OK ( 0.49 sec) h2o_ot_precond_8.inp OK ( 0.37 sec) h2o_ot_precond_10.inp OK ( 0.32 sec) h2o_ot_precond_11.inp OK ( 0.41 sec) no_ot_precond_2.inp OK ( 3.40 sec) no_ot_precond_3.inp OK ( 1.27 sec) no_ot_precond_5.inp OK ( 0.97 sec) no_ot_precond_6.inp OK ( 1.20 sec) no_ot_precond_7.inp OK ( 1.14 sec) no_ot_precond_8.inp OK ( 0.53 sec) no_ot_precond_10.inp OK ( 0.43 sec) no_ot_precond_11.inp OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ot-refine-2 (233 of 265) done in 27.10 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp OK ( 1.57 sec) H2O-32_NVT_CSVR_glob.inp OK ( 0.74 sec) H2O-32_NVT_CSVR_globR.inp OK ( 0.75 sec) H2O-32_NVT_CSVR_massF.inp OK ( 0.69 sec) H2O-32_NVT_CSVR_mass.inp OK ( 0.42 sec) H2O-32_NVT_CSVR_massR.inp OK ( 0.27 sec) H2O-32_NVT_CSVR_molF.inp OK ( 0.45 sec) H2O-32_NVT_CSVR_mol.inp OK ( 0.31 sec) H2O-32_NVT_CSVR_molR.inp OK ( 0.39 sec) H2O-32_NPT_CVSR.inp OK ( 0.37 sec) H2O-32_NPT_CVSR_R.inp OK ( 0.31 sec) H2O-32_NPT_CVSR_NOSE.inp OK ( 0.27 sec) H2O-32_NPT_CVSR_NOSE_R.inp OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-9 (234 of 265) done in 6.86 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp OK ( 4.06 sec) ch4-gapw-issc-2.inp OK ( 6.17 sec) no-gapw-issc-1.inp OK ( 5.16 sec) nh3-issc-op-1.inp OK ( 0.54 sec) ch4-gapw-issc-pso-1.inp OK ( 1.86 sec) he-polar-1.inp OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-spin-spin-1 (235 of 265) done in 18.88 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-13 pc-222.inp OK ( 4.24 sec) check_ex_14.inp OK ( 0.08 sec) test_ex_14.inp OK ( 0.08 sec) si_muc_cell_opt.inp OK ( 0.09 sec) H2O2_auto_excl.inp OK ( 0.05 sec) H2O2_topo_excl.inp OK ( 0.05 sec) SF6_auto_excl.inp OK ( 0.05 sec) SF6_topo_excl.inp OK ( 0.05 sec) Pt_1H2O_eam_tersoff.inp OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-13 (236 of 265) done in 4.77 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/NEB/regtest-1 2gly_B-NEB.inp OK ( 1.26 sec) 2gly_CI-NEB.inp OK ( 1.00 sec) 2gly_EB-NEB.inp OK ( 0.92 sec) 2gly_IT-NEB.inp OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/NEB/regtest-1 (237 of 265) done in 3.90 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp OK ( 4.20 sec) h2o_ot_poly_on_the_fly_l1.inp OK ( 2.15 sec) o2_ot_lwdn_on_the_fly_l1.inp OK ( 6.00 sec) o2_ot_poly_on_the_fly_l1.inp OK ( 1.25 sec) h2o_ot_refine_3.inp OK ( 1.38 sec) h2o_ot_refine_4.inp OK ( 0.52 sec) o2_ot_refine_3.inp OK ( 0.58 sec) o2_ot_refine_4.inp OK ( 0.78 sec) h2o_ot_precond_1.inp OK ( 0.83 sec) h2o_ot_precond_2.inp OK ( 0.36 sec) h2o_ot_precond_3.inp OK ( 0.59 sec) h2o_ot_precond_4.inp OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-ot-refine-3 (238 of 265) done in 19.24 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS C.inp OK ( 3.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS (239 of 265) done in 3.95 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/FE/regtest-3 Solv_alch_chng.inp OK ( 2.32 sec) Solv_alch_chng_res.inp OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/FE/regtest-3 (240 of 265) done in 3.26 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp OK ( 0.74 sec) H2O-32_NVT_CSVR_gen2.inp OK ( 0.47 sec) H2O-32_NVT_CSVR_gen3.inp OK ( 0.46 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp OK ( 0.43 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp OK ( 0.46 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp OK ( 0.38 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp OK ( 0.31 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp OK ( 0.31 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp OK ( 0.31 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp OK ( 0.31 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp OK ( 0.43 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp OK ( 0.42 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-11 (241 of 265) done in 5.35 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/TAMC/regtest dimer.inp OK ( 13.24 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/TAMC/regtest (242 of 265) done in 13.24 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-mom-1 h2o_pbe_gs.inp OK ( 3.44 sec) h2o_pbe_mom_s1.inp OK ( 1.14 sec) h2o_pbe_mom_s2.inp OK ( 0.99 sec) h2o_pbe_mom_s3.inp OK ( 1.02 sec) h2o_pbe_t1.inp OK ( 4.99 sec) h2o_pbe_mom_t2.inp OK ( 2.28 sec) h2o_pbe_mom_t3.inp OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-mom-1 (243 of 265) done in 14.93 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-sto H2O_t1.inp OK ( 5.65 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-sto (244 of 265) done in 5.65 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-pao-3 He_ref.inp OK ( 1.52 sec) He_pao_initguess_exp.inp OK ( 1.05 sec) He_pao_initguess_fock.inp OK ( 0.55 sec) He_pao_initguess_rotinv.inp OK ( 0.46 sec) He_pao_initguess_gth.inp OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-pao-3 (245 of 265) done in 4.03 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/DFTB/regtest-debug ch2o_t01.inp OK ( 2.02 sec) ch2o_t02.inp OK ( 0.55 sec) ch2o_t03.inp OK ( 0.84 sec) ch2o_t04.inp OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/DFTB/regtest-debug (246 of 265) done in 4.18 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/optimize_input/regtest-1 argon-ref.inp OK ( 0.26 sec) driver.inp OK ( 0.53 sec) driver-restart.inp OK ( 0.86 sec) driver-stride.inp OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/optimize_input/regtest-1 (247 of 265) done in 1.98 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp OK ( 1.88 sec) LJ10_minhop_2.inp OK ( 0.87 sec) LJ10_mincrawl_1.inp OK ( 4.94 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/SWARM/regtest-glbopt-1 (248 of 265) done in 7.70 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-spgr copper.inp OK ( 3.24 sec) quartz.inp OK ( 7.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-spgr (249 of 265) done in 10.61 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/FE/regtest-2 Solv_alch_chng.inp OK ( 1.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/FE/regtest-2 (250 of 265) done in 1.95 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/NEB/regtest-3 2gly_IT-NEB.inp OK ( 0.74 sec) 2gly_IT-NEB-res.inp OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/NEB/regtest-3 (251 of 265) done in 1.31 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-properties/resp CH3OH_nonperiodic.inp OK ( 6.54 sec) CH3OH_periodic.inp OK ( 0.77 sec) graphite.inp OK ( 1.49 sec) CH3OH_periodic_repeat.inp OK ( 0.66 sec) graphite_REPEAT.inp OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-properties/resp (252 of 265) done in 10.21 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp OK ( 2.69 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QMMM/QS/regtest-lrigpw (253 of 265) done in 2.69 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-lsroks O2.inp OK ( 6.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-lsroks (254 of 265) done in 6.06 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/SE/regtest-3-1 H2O-MNDO-2.inp OK ( 1.12 sec) H-0.inp OK ( 0.45 sec) H2-0.inp OK ( 0.64 sec) H2.inp OK ( 0.17 sec) H2O-MNDO.inp OK ( 1.66 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/SE/regtest-3-1 (255 of 265) done in 4.04 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-field efield.inp OK ( 0.63 sec) dfield.inp OK ( 0.35 sec) efield_md.inp OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-field (256 of 265) done in 2.47 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-gauss gsscs-gsscs.inp OK ( 0.27 sec) gss-gsscs.inp OK ( 0.06 sec) gss-gss.inp OK ( 0.06 sec) gss-pntcs.inp OK ( 0.06 sec) pntcs-gsscs.inp OK ( 0.06 sec) pntcs-pntcs.inp OK ( 0.09 sec) pnt-gsscs.inp OK ( 0.10 sec) pnt-gss.inp OK ( 0.21 sec) pnt-pntcs.inp OK ( 0.11 sec) pnt-pnt.inp OK ( 0.18 sec) gcd.gcd.inp OK ( 0.09 sec) gcd.pcd.inp OK ( 0.06 sec) gc_.gcd.inp OK ( 0.05 sec) gc_.gq_.inp OK ( 0.05 sec) gc_.pcd.inp OK ( 0.05 sec) g_d.g_d.inp OK ( 0.05 sec) g_d.p_d.inp OK ( 0.05 sec) pcd.gcd.inp OK ( 0.05 sec) pcd.pcd.inp OK ( 0.05 sec) pc_.gcd.inp OK ( 0.05 sec) pc_.gq_.inp OK ( 0.05 sec) pc_.pcd.inp OK ( 0.05 sec) pc_.pq_.inp OK ( 0.06 sec) p_d.g_d.inp OK ( 0.06 sec) p_d.p_d.inp OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-gauss (257 of 265) done in 2.05 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-elpa-2 H2O-elpa-redistribute.inp OK ( 1.50 sec) H2O-elpa-redistribute-forced.inp OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-elpa-2 (258 of 265) done in 2.02 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-gal19 test_gal.inp OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-gal19 (259 of 265) done in 0.91 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-fftw H2-big-1.inp OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-fftw (260 of 265) done in 1.60 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-gal21 test_gal21.inp OK ( 1.83 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-gal21 (261 of 265) done in 1.83 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/ATOM/regtest-libxc He_4.inp OK ( 0.21 sec) C_tpss_libxc.inp OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/ATOM/regtest-libxc (262 of 265) done in 0.49 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-spgr zro.inp OK ( 0.46 sec) zro_print_atoms.inp OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/Fist/regtest-spgr (263 of 265) done in 0.64 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-elpa H2O-6.inp OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-elpa (264 of 265) done in 1.90 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-linearscaling test-shrt.inp OK ( 3.35 sec) w3-filter.inp OK ( 5.71 sec) w3-filter-2.inp OK ( 2.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-07-28_20-12-13/QS/regtest-linearscaling (265 of 265) done in 11.13 sec --------------------------------- Errors ------------------------------- -------------------------------- Timings ------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=109.58, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=39.22, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=29.89, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=20.16, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=12.37, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=6.99, yerr=0.0 -------------------------------- Summary ------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3433 Total number of tests 3433 Summary: correct: 3433 / 3433; 47min Status: OK *************************** testing ended ****************************** EndDate: 2021-07-28 20:58:52+00:00