StartDate: 2021-10-25 19:03:37+00:00 CpuId: 24x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla P4 CommitSHA: 32b7dab7e1af6bdd3d21c9cb69d14b18d69f5be4 CommitTime: 2021-10-25 16:38:07 +0200 CommitAuthor: Fabian Belleflamme CommitSubject: Adjust regtests Trying to pull image cp2k-toolchain-cuda-pascal... success :-) Trying to pull image cp2k-cuda-pascal... image not found. #################### Building Image cp2k-cuda-pascal #################### Dockerfile: /tools/docker/Dockerfile.test_cuda-psmp Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-cuda-pascal-arch-b51:gittree-0aac0cd-buildargs-107bf74 Sending build context to Docker daemon 78.34kB Step 1/10 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/10 : FROM ${TOOLCHAIN} ---> d6aef786966c Step 3/10 : WORKDIR /workspace ---> Running in 6bee17d9b186 Removing intermediate container 6bee17d9b186 ---> c067cac3d78b Step 4/10 : COPY ./scripts/install_basics.sh . ---> 1d8786a6b9d4 Step 5/10 : RUN ./install_basics.sh ---> Running in b78eb432f3ac Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpopt0:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 18595 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-14_amd64.deb ... Unpacking libpopt0:amd64 (1.16-14) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.3-8_amd64.deb ... Unpacking rsync (3.1.3-8) ... Setting up libpopt0:amd64 (1.16-14) ... Setting up rsync (3.1.3-8) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Processing triggers for libc-bin (2.31-0ubuntu9.2) ... /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libcuda.so.450.51.06 is empty, not checked. /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libnvidia-compiler.so.450.51.06 is empty, not checked. /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libnvidia-opencl.so.450.51.06 is empty, not checked. /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libnvidia-ptxjitcompiler.so.450.51.06 is empty, not checked. /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libnvidia-cfg.so.450.51.06 is empty, not checked. /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libnvidia-ml.so.450.51.06 is empty, not checked. /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libnvidia-allocator.so.450.51.06 is empty, not checked. done. Cloning cp2k repository... done. Removing intermediate container b78eb432f3ac ---> 6d8f9a644bc8 Step 6/10 : COPY ./scripts/install_regtest.sh . ---> c66a64d3c599 Step 7/10 : RUN ./install_regtest.sh local_cuda psmp ---> Running in 176931a5bc42 './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_coverage_cuda.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage_cuda.pdbg' './local_cuda.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_cuda.pdbg' './local_cuda.psmp' -> '/opt/cp2k-toolchain/install/arch/local_cuda.psmp' './local_cuda.sdbg' -> '/opt/cp2k-toolchain/install/arch/local_cuda.sdbg' './local_cuda.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_cuda.ssmp' './local_cuda_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_cuda_warn.psmp' './local_static.psmp' -> '/opt/cp2k-toolchain/install/arch/local_static.psmp' './local_static.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_static.ssmp' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Removing intermediate container 176931a5bc42 ---> 20ea6f0521e2 Step 8/10 : ENV USE_DO_REGTEST_PY=1 ---> Running in 815452a551ce Removing intermediate container 815452a551ce ---> 69830763d29b Step 9/10 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 261f4086418f Step 10/10 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local_cuda", "psmp"] ---> Running in a3df6ebed621 Removing intermediate container a3df6ebed621 ---> b0837e665838 Successfully built b0837e665838 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-cuda-pascal-arch-b51:gittree-6fec169-buildargs-051dc41 Pushing image cp2k-cuda-pascal... done. #################### Running Image cp2k-cuda-pascal #################### ========== Fetching Git Commit ========== CommitSHA: 32b7dab7e1af6bdd3d21c9cb69d14b18d69f5be4 CommitTime: 2021-10-25 16:38:07 +0200 CommitAuthor: Fabian Belleflamme CommitSubject: Adjust regtests ========== Running Test ========== Compiling cp2k... done. ========== Running Regtests ========== --------------------------- GIT ------------------------------------------ CommitSHA: 32b7dab7e1af6bdd3d21c9cb69d14b18d69f5be4 Commmit SHA of submodule in exts/dbcsr: a221523a5b9a3942d39786e212fa2a74cffb5c7b Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2021-10-25 16:38:07 +0200 CommitAuthor: Fabian Belleflamme CommitAuthorEmail: fabian.belleflamme@chem.uzh.ch CommitSubject: Adjust regtests --------------------------- 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-5.1.6/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.2/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-7.2.7/include/cuda -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter $(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-5.1.6/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.2/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-7.2.7/include/cuda $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) CXXFLAGS = -O2 -fno-omit-frame-pointer -g -march=native -mtune=native --std=c++11 -I/usr/local/cuda/include # 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-5.1.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.6/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.2/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-7.2.7/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.2.7/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 -lmpifort -lmpicxx -lmpi -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) OFFLOAD_TARGET = cuda # 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: 2.2.0-rc0 (2021-09-27) ---------------------------- 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-2021-10-25_19-19-17 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 293 test directories and 6 worker... >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/UNIT memory_utilities_unittest OK ( 0.02 sec) grid_unittest OK ( 2.11 sec) parallel_rng_types_unittest OK ( 0.08 sec) libcp2k_unittest OK ( 2.45 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/UNIT (1 of 293) done in 4.67 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp OK ( 5.27 sec) CH3_pbe_mp2_an.inp OK ( 8.45 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-double-hybrid-stress-numer (2 of 293) done in 13.73 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp OK ( 20.88 sec) CH_grad_admm_numerical.inp OK ( 15.37 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-admm-stress-numer (3 of 293) done in 36.25 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp OK ( 19.22 sec) CH_pbe_mp2.inp OK ( 20.99 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-double-hybrid-grad-numer (4 of 293) done in 40.21 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp OK ( 21.78 sec) H2O_grad_admm_default.inp OK ( 24.43 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-admm-grad-numer (5 of 293) done in 46.21 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp OK ( 19.09 sec) CH_stress_admm_none.inp OK ( 15.70 sec) H2O_stress_admm.inp OK ( 10.14 sec) CH_stress_admm.inp OK ( 11.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-admm-stress (6 of 293) done in 56.15 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp OK ( 15.40 sec) CH_mp2_lr.inp OK ( 17.00 sec) H2O_mp2_lr_Coulomb_metric.inp OK ( 8.74 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-lr-stress (7 of 293) done in 41.14 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp OK ( 10.58 sec) opt_basis_O_auto_gen.inp OK ( 8.41 sec) opt_basis_O_num_func.inp OK ( 6.61 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ri-mp2-opt (8 of 293) done in 25.59 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp OK ( 7.11 sec) CH3_pbe_mp2_an.inp OK ( 8.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-double-hybrid-stress (9 of 293) done in 15.84 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp OK ( 19.15 sec) H2O_mp2_lr_mme.inp OK ( 17.88 sec) CH_mp2_lr.inp OK ( 21.58 sec) H2O_mp2_lr_Coulomb_metric.inp OK ( 14.01 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-lr-grad (10 of 293) done in 72.62 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-corr_dipm run-corr_dipm-RKS.inp OK ( 5.67 sec) run-corr_dipm-UKS.inp OK ( 7.97 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-corr_dipm (11 of 293) done in 13.64 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-grid simple_non-ortho_grid_auto.inp OK ( 4.07 sec) simple_non-ortho_grid_validate.inp OK ( 0.83 sec) simple_non-ortho_grid_ref.inp OK ( 0.67 sec) simple_non-ortho_grid_dgemm.inp OK ( 0.58 sec) simple_ortho_grid_auto.inp OK ( 1.67 sec) simple_ortho_grid_validate.inp OK ( 1.13 sec) simple_ortho_grid_ref.inp OK ( 0.95 sec) simple_ortho_grid_dgemm.inp OK ( 0.97 sec) H2O-1_non-ortho_grid_auto.inp OK ( 7.56 sec) H2O-1_non-ortho_grid_dgemm.inp OK ( 5.00 sec) H2O-1_ortho_grid_auto.inp OK ( 4.73 sec) H2O-1_ortho_grid_dgemm.inp OK ( 4.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-grid (12 of 293) done in 32.34 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp OK ( 19.20 sec) CH_pbe_mp2.inp OK ( 22.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-double-hybrid-grad (13 of 293) done in 41.37 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-block H2O_block_mp2.inp OK ( 15.49 sec) CH3_block_mp2.inp OK ( 7.92 sec) H2O_block_lr.inp OK ( 9.73 sec) H2O_block_rpa.inp OK ( 6.32 sec) H2O_block_mp2_grad.inp OK ( 27.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-block (14 of 293) done in 66.65 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp OK ( 12.59 sec) H2O-rsLDAlrMP2.inp OK ( 6.38 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-rs-dhft (15 of 293) done in 18.97 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp OK ( 23.44 sec) CH_grad_admm_none.inp OK ( 23.59 sec) H2O_grad_admm.inp OK ( 12.36 sec) CH_grad_admm.inp OK ( 9.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-admm-grad (16 of 293) done in 68.83 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp OK ( 30.38 sec) H2O-sos-mp2-lr.inp OK ( 8.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-sos-mp2-lr (17 of 293) done in 39.27 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp OK ( 7.67 sec) H2O-mp2-gpw-lr.inp OK ( 7.56 sec) H2O-ri-mp2-lr.inp OK ( 5.07 sec) H2O-ri-mp2-lr-mme.inp OK ( 25.14 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-lr (18 of 293) done in 45.44 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-negf li_chain.inp OK ( 16.81 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-negf (19 of 293) done in 16.81 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp OK ( 10.20 sec) H2O-ri-rpa-lr-mme.inp OK ( 10.95 sec) H2O-rpa-axk-lr.inp OK ( 14.62 sec) H2O-rpa-cubic-lr.inp OK ( 24.16 sec) H2O-rpa-cubic-lr-mme.inp OK ( 7.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-rpa-lr (20 of 293) done in 67.03 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-negf-fft li_chain_kp.inp OK ( 21.16 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-negf-fft (21 of 293) done in 21.16 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp OK ( 9.99 sec) Cubic_RPA_RSE_H2.inp OK ( 6.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ri-rpa-rse (22 of 293) done in 16.86 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp OK ( 2.26 sec) HeH-cdft-state-1.inp OK ( 1.10 sec) HeH-cdft-state-2.inp OK ( 2.07 sec) HeH-mixed-cdft-1.inp OK ( 0.85 sec) HeH-mixed-cdft-2.inp OK ( 0.96 sec) HeH-mixed-cdft-3.inp OK ( 0.81 sec) HeH-mixed-cdft-8.inp OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-cdft-hirshfeld-2 (23 of 293) done in 8.50 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp OK ( 1.94 sec) He+-noconstraint.inp OK ( 0.63 sec) H-noconstraint.inp OK ( 0.59 sec) HeH-cdft-1.inp OK ( 0.39 sec) HeH-cdft-2.inp OK ( 0.44 sec) HeH-cdft-3.inp OK ( 0.47 sec) HeH-cdft-4.inp OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-cdft-hirshfeld (24 of 293) done in 5.00 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp OK ( 26.50 sec) RPA_AXK_H2O_svd.inp OK ( 16.01 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ri-rpa-axk (25 of 293) done in 42.51 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp OK ( 15.38 sec) CH3-BP-MO_NO_DIAG.inp OK ( 7.00 sec) CH3-BP-CAUCHY.inp OK ( 6.85 sec) CH4-BP-CAUCHY_SUBSPACE.inp OK ( 5.40 sec) H2+-BLOCKED-PURIFY-FULL.inp OK ( 5.27 sec) H2O-ADMMP-OPTX.inp OK ( 6.01 sec) O2-triplet-ADMMS.inp OK ( 34.23 sec) MD-1.inp OK ( 15.44 sec) H2-geo-ALL.inp OK ( 12.63 sec) MD-2-ALL.inp OK ( 15.24 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-admm-gapw (26 of 293) done in 123.46 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-xastdp He-LDA-extRI_XAS.inp OK ( 3.40 sec) Ne-LDA-e_range.inp OK ( 3.24 sec) H2O-B3LYP-full.inp OK ( 10.94 sec) H2O-B3LYP-full-restart.inp OK ( 0.97 sec) CO-PBE0.inp OK ( 6.13 sec) C2H2-PBE-ri_region.inp OK ( 11.37 sec) H2O-32-ot_solver.inp OK ( 21.83 sec) Ne-pbc-truncated.inp OK ( 5.46 sec) Ne-pbc-truncated-tc_metric.inp OK ( 4.36 sec) Ne-pbc-shortrange.inp OK ( 2.89 sec) Ne-pbc-shortrange-sr_metric.inp OK ( 3.11 sec) Ne-pbc-shortrange-ovlp_metric.inp OK ( 3.18 sec) SiH4-PBE0-admm-pseudo.inp OK ( 20.92 sec) CH3-PBE-uks.inp OK ( 14.78 sec) Ar-HF-2p-SOC-rcs.inp OK ( 2.70 sec) Ar-HF-2p-SOC-os.inp OK ( 4.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-xastdp (27 of 293) done in 119.39 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp OK ( 14.10 sec) H2O-B3LYP-GW2Xs.inp OK ( 6.65 sec) HCN-PBE0-SCS_GW2X.inp OK ( 11.32 sec) O2-HF-uks.inp OK ( 10.12 sec) CH3F-PBEh-admm-pseudo.inp OK ( 33.07 sec) Ne-pbc-shortrange.inp OK ( 6.65 sec) Ne-pbc-truncated.inp OK ( 3.85 sec) SiH4-HF-xps_only.inp OK ( 21.71 sec) SiH4-BHandHLYP-xps_only.inp OK ( 10.20 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gw2x (28 of 293) done in 117.68 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-pod helium-pbe-3A.inp OK ( 6.81 sec) helium-pbe-4A.inp OK ( 8.56 sec) helium-pbe-5A.inp OK ( 4.02 sec) ethylene-pbe-4A.inp OK ( 9.78 sec) furane-pbe-4A.inp OK ( 22.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-pod (29 of 293) done in 51.25 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-debug-1 h2o_dipole.inp OK ( 13.92 sec) h2o_polar.inp OK ( 10.76 sec) h2o_pdip.inp OK ( 9.84 sec) h2o_periodic.inp OK ( 14.69 sec) h2o_gga.inp OK ( 21.60 sec) h2o_gapw.inp OK ( 9.48 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-debug-1 (30 of 293) done in 80.29 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/SIRIUS/regtest-1 Au.inp OK ( 16.81 sec) Fe.inp OK ( 11.45 sec) Fe_dos.inp OK ( 15.13 sec) He-full-potential.inp OK ( 23.56 sec) SrVO.inp OK ( 28.81 sec) LiF.inp OK ( 4.03 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/SIRIUS/regtest-1 (31 of 293) done in 99.78 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-debug-2 h2o_lri.inp OK ( 18.92 sec) h2o_pade_fd.inp OK ( 18.25 sec) h2o_hfx.inp OK ( 16.74 sec) h2o_hfx_admm.inp OK ( 15.46 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-debug-2 (32 of 293) done in 69.37 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-debug-3 h2o_pbe0.inp OK ( 10.52 sec) h2o_pbe0_admm.inp OK ( 9.26 sec) h2o_HSE06.inp OK ( 9.39 sec) h2o_HSE06_admm.inp OK ( 11.77 sec) h2o_pbe0TC.inp OK ( 8.82 sec) h2o_pbe0TC_admm.inp OK ( 14.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-debug-3 (33 of 293) done in 64.25 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-debug-4 h2o_dip01.inp OK ( 11.42 sec) h2o_dip02.inp OK ( 4.46 sec) h2o_dip03.inp OK ( 3.33 sec) h2o_dip04.inp OK ( 3.56 sec) h2o_dip05.inp OK ( 5.10 sec) h2o_dip06a.inp OK ( 14.18 sec) h2o_dip06.inp OK ( 8.47 sec) h2o_dip07.inp OK ( 5.81 sec) h2o_dip08.inp OK ( 4.53 sec) h2o_dip09.inp OK ( 6.21 sec) h2o_dip10.inp OK ( 8.68 sec) h2o_dip11.inp OK ( 11.80 sec) h2o_dip11b.inp OK ( 11.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-debug-4 (34 of 293) done in 98.73 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-stda-force-2 h2o_f09.inp OK ( 15.52 sec) h2o_f10.inp OK ( 16.19 sec) h2o_f10b.inp OK ( 13.43 sec) h2o_f10c.inp OK ( 17.51 sec) h2o_f11.inp OK ( 25.52 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-stda-force-2 (35 of 293) done in 88.17 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-stda-force-4 h2o_v01.inp OK ( 44.99 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-stda-force-4 (36 of 293) done in 44.99 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-stda-force h2o_f01.inp OK ( 14.53 sec) h2o_f02.inp OK ( 11.58 sec) h2o_f03.inp OK ( 11.98 sec) h2o_f04.inp OK ( 10.77 sec) h2o_f05.inp OK ( 11.19 sec) h2o_f06.inp OK ( 8.98 sec) h2o_f07.inp OK ( 10.48 sec) h2o_f08a.inp OK ( 18.42 sec) h2o_f08b.inp OK ( 16.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-stda-force (37 of 293) done in 114.72 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-embed H2O_H2_pbe.inp OK ( 25.56 sec) H2O_H2_pbe_mp2.inp OK ( 31.07 sec) H2O_H2_pbe_rpa_restart.inp OK ( 9.65 sec) H4_H8_pbe_pbe0_const_pot.inp OK ( 44.48 sec) H_H_pbe_pbe0_triplet.inp OK ( 10.53 sec) H_H_pbe_pbe0_triplet_restart.inp OK ( 9.44 sec) H_H_pbe_pbe0_singlet_roks.inp OK ( 18.25 sec) H2O_H2_pbe_grid.inp OK ( 14.97 sec) H_H_pbe_pbe0_triplet_grid.inp OK ( 7.56 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp OK ( 8.15 sec) H_H_given_embed.inp OK ( 2.78 sec) H2O_H2_pbe_baerends_uks.inp OK ( 28.10 sec) H2O_H2_pbe_FAB.inp OK ( 19.31 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-embed (38 of 293) done in 229.85 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-stda-force-3 h2o_f18.inp OK ( 30.43 sec) h2o_f19.inp OK ( 22.77 sec) h2o_f20.inp OK ( 17.80 sec) h2o_f21.inp OK ( 13.11 sec) h2o_f22.inp OK ( 16.61 sec) h2o_f23.inp OK ( 10.39 sec) h2o_f24.inp OK ( 18.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-stda-force-3 (39 of 293) done in 129.88 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-debug-5 h2o_dip12.inp OK ( 7.69 sec) h2o_dip13.inp OK ( 4.76 sec) h2o_dip13b.inp OK ( 6.45 sec) h2o_dip13c.inp OK ( 6.80 sec) h2o_dip14.inp OK ( 16.14 sec) h2o_dip15.inp OK ( 8.61 sec) h2o_dip15b.inp OK ( 10.80 sec) h2o_dip16.inp OK ( 6.45 sec) h2o_dip16b.inp OK ( 8.74 sec) h2o_dip17.inp OK ( 6.09 sec) h2o_dip18.inp OK ( 4.74 sec) h2o_dip19.inp OK ( 10.76 sec) h2o_dip20.inp OK ( 8.48 sec) h2o_dip21.inp OK ( 6.23 sec) h2o_dip22.inp OK ( 7.57 sec) h2o_dip23.inp OK ( 6.86 sec) h2o_dip24.inp OK ( 13.29 sec) h2o_dip25.inp OK ( 5.76 sec) h2o_dip35.inp OK ( 6.18 sec) h2o_dip36.inp OK ( 11.38 sec) h2o_dip37.inp OK ( 15.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-debug-5 (40 of 293) done in 179.49 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/xTB/regtest-1 ch2o.inp OK ( 4.20 sec) ch2o_geo.inp OK ( 0.64 sec) ch2o_lsd.inp OK ( 7.31 sec) ch2o_smear.inp OK ( 5.75 sec) tmol.inp OK ( 5.76 sec) h2.inp OK ( 1.61 sec) h2_kab.inp OK ( 1.09 sec) h2o-md.inp OK ( 12.84 sec) h2o_str.inp OK ( 5.82 sec) h2o-atprop.inp OK ( 8.99 sec) h2o-atprop0.inp OK ( 1.64 sec) si_geo.inp OK ( 5.39 sec) si_kp.inp OK ( 15.90 sec) h2o_dimer.inp OK ( 4.08 sec) ghost.inp OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/xTB/regtest-1 (41 of 293) done in 81.33 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/xTB/regtest-2 H2O-field-gopt.inp OK ( 1.49 sec) H2O-field-gopt-lsd.inp OK ( 4.63 sec) H2O-field.inp OK ( 12.07 sec) H2O-field-lsd.inp OK ( 0.73 sec) HF-field.inp OK ( 1.99 sec) HF-field-gopt.inp OK ( 2.10 sec) HF-field-debug.inp OK ( 10.42 sec) HF-dfilter-debug.inp OK ( 6.79 sec) HF-dfield-gopt.inp OK ( 1.70 sec) HF-dfield.inp OK ( 0.74 sec) HF-dfield-debug.inp OK ( 4.48 sec) HF-loc-field.inp OK ( 0.39 sec) HF-loc-field-gopt.inp OK ( 2.66 sec) HF-loc-field-debug.inp OK ( 3.56 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/xTB/regtest-2 (42 of 293) done in 53.75 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-cdft-diag He2-energy-diag.inp OK ( 5.29 sec) He2-cdft-diag-1.inp OK ( 3.13 sec) He2-cdft-diag-2.inp OK ( 2.68 sec) He2-mixed-cdft-diag-1.inp OK ( 1.80 sec) He2-mixed-cdft-diag-2.inp OK ( 1.23 sec) He2-mixed-cdft-diag-3.inp OK ( 1.14 sec) He2-mixed-cdft-diag-5.inp OK ( 1.25 sec) He2-mixed-cdft-diag-6.inp OK ( 1.40 sec) He2-mixed-cdft-diag-7.inp OK ( 1.36 sec) He2-cdft-alphabeta-diag-1.inp OK ( 2.23 sec) He2-cdft-alphabeta-diag-2.inp OK ( 2.29 sec) He2-mixed-cdft-alphabeta-diag-1.inp OK ( 1.26 sec) He2-cdft-alphabeta-diag-md-1.inp OK ( 15.22 sec) He2-cdft-alphabeta-diag-md-2.inp OK ( 13.12 sec) He2-cdft-alphabeta-diag-md-3.inp OK ( 19.08 sec) He2-cdft-alphabeta-diag-md-4.inp OK ( 17.87 sec) He2-cdft-alphabeta-diag-3.inp OK ( 8.49 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-cdft-diag (43 of 293) done in 98.84 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/xTB/regtest-4 H2O-32-xtb-ls-1.inp OK ( 4.39 sec) H2O-32-xtb-ls-2.inp OK ( 0.87 sec) H2O-32-xtb-ls-3.inp OK ( 1.74 sec) H2O-32-xtb-ls-4.inp OK ( 1.60 sec) H2O-32-xtb-ls-5.inp OK ( 1.27 sec) H2O-32-xtb-ls-6.inp OK ( 1.18 sec) H2O-32-xtb-ls-7.inp OK ( 1.29 sec) H2O-32-xtb-ls-8.inp OK ( 1.17 sec) H2O-xtb-tc2-1.inp OK ( 1.08 sec) H2O-xtb-tc2-2.inp OK ( 1.34 sec) H2O-32-xtb-trs4.inp OK ( 0.78 sec) H2O-32-xtb-trs4-dyn.inp OK ( 0.89 sec) h2o_vib.inp OK ( 5.06 sec) tmol.inp OK ( 5.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/xTB/regtest-4 (44 of 293) done in 28.55 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-tddfpt-force h2o_f01.inp OK ( 24.99 sec) h2o_f02.inp OK ( 18.01 sec) h2o_f03.inp OK ( 12.85 sec) h2o_f04.inp OK ( 9.79 sec) h2o_f05.inp OK ( 10.58 sec) h2o_f06.inp OK ( 22.79 sec) h2o_f07.inp OK ( 23.06 sec) h2o_f08.inp OK ( 11.71 sec) h2o_f09.inp OK ( 11.90 sec) h2o_f10.inp OK ( 13.01 sec) h2o_f10b.inp OK ( 16.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-tddfpt-force (45 of 293) done in 174.95 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-tddfpt-force-2 h2o_f11.inp OK ( 23.22 sec) h2o_f12.inp OK ( 11.64 sec) h2o_f13.inp OK ( 18.68 sec) h2o_f14.inp OK ( 25.03 sec) h2o_f15.inp OK ( 12.72 sec) h2o_f16.inp OK ( 12.26 sec) h2o_f17.inp OK ( 10.77 sec) h2o_f18.inp OK ( 19.58 sec) h2o_f19.inp OK ( 22.15 sec) h2o_f20.inp OK ( 11.86 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-tddfpt-force-2 (46 of 293) done in 167.91 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/xTB/regtest-3 NdF3.inp OK ( 2.33 sec) h2o_rtp.inp OK ( 7.76 sec) h2o_emd.inp OK ( 4.88 sec) si8_wan.inp OK ( 4.28 sec) si_kp.inp OK ( 2.25 sec) tmol.inp OK ( 10.45 sec) ch2o.inp OK ( 0.93 sec) ch2o_print.inp OK ( 1.47 sec) ch2o_cube.inp OK ( 1.68 sec) ch2o_dens.inp OK ( 1.31 sec) ch2o_loc.inp OK ( 7.26 sec) ch2o_mos.inp OK ( 0.97 sec) si_print.inp OK ( 2.23 sec) si_band.inp OK ( 1.85 sec) H2O-geo-pdos.inp OK ( 0.68 sec) graphite-stm.inp OK ( 5.37 sec) si_dos.inp OK ( 1.64 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/xTB/regtest-3 (47 of 293) done in 57.35 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/xTB/regtest-stda water_xTB.inp OK ( 11.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/xTB/regtest-stda (48 of 293) done in 11.57 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-elpa-2 H2O-elpa-redistribute.inp OK ( 1.91 sec) H2O-elpa-redistribute-forced.inp OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-elpa-2 (49 of 293) done in 2.59 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/xTB/regtest-debug ch2o_t01.inp OK ( 2.27 sec) ch2o_t02.inp OK ( 0.92 sec) ch2o_t03.inp OK ( 2.08 sec) ch2o_t04.inp OK ( 3.87 sec) ch2o_t05.inp OK ( 1.11 sec) ch2o_t06.inp OK ( 2.09 sec) ch2o_t07.inp OK ( 5.41 sec) ch2o_t08.inp OK ( 7.02 sec) ch3br_nonbond_2.inp OK ( 14.88 sec) ch3br_nonbond.inp OK ( 0.58 sec) ch3br_atprop_nonbond.inp OK ( 7.60 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/xTB/regtest-debug (50 of 293) done in 47.83 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-almo-strong atomic-water.inp OK ( 10.99 sec) bn.inp OK ( 9.27 sec) BNH2-sheet.inp OK ( 8.65 sec) FH-chain.strong.inp OK ( 7.77 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-almo-strong (51 of 293) done in 36.68 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-cdft-5 He2H-noconstraint.inp OK ( 2.84 sec) He2H-cdft-state-1a.inp OK ( 5.06 sec) He2H-cdft-state-1b.inp OK ( 5.49 sec) He2H-cdft-state-2a.inp OK ( 4.85 sec) He2H-cdft-state-2b.inp OK ( 2.44 sec) He2H-mixed-cdft-1.inp OK ( 1.44 sec) He2H-mixed-cdft-2.inp OK ( 2.41 sec) He2H-mixed-cdft-3.inp OK ( 2.23 sec) He2H-mixed-cdft-4.inp OK ( 9.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-cdft-5 (52 of 293) done in 35.85 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-tddfpt-force-3 h2o_f21.inp OK ( 24.17 sec) h2o_f22.inp OK ( 13.14 sec) h2o_f23.inp OK ( 27.30 sec) h2o_f24.inp OK ( 22.75 sec) h2o_f26.inp OK ( 18.10 sec) h2o_f27.inp OK ( 23.39 sec) h2o_f28.inp OK ( 16.32 sec) h2o_f29.inp OK ( 10.29 sec) h2o_f30.inp OK ( 19.19 sec) h2o_f31.inp OK ( 24.61 sec) h2o_f32.inp OK ( 18.04 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-tddfpt-force-3 (53 of 293) done in 217.30 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/xTB/regtest-stda-force h2o_f12.inp OK ( 25.78 sec) h2o_f13.inp OK ( 22.89 sec) h2o_f14.inp OK ( 13.43 sec) h2o_f18.inp OK ( 13.39 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/xTB/regtest-stda-force (54 of 293) done in 75.50 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-tddfpt-3 ch2o_t1.inp OK ( 13.84 sec) ch2o_t2.inp OK ( 6.05 sec) ch2o_t3.inp OK ( 6.76 sec) ch2o_t4.inp OK ( 4.60 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-tddfpt-3 (55 of 293) done in 31.25 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-tddfpt-4 <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-tddfpt-4 (56 of 293) done in 0.00 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp OK ( 15.73 sec) ch2o_pbe_rks_t_tddfpt.inp OK ( 4.85 sec) ch2o_pbe0_rks_s_tddfpt.inp OK ( 13.70 sec) ch2o_pbe0_rks_t_tddfpt.inp OK ( 5.26 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp OK ( 11.51 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp OK ( 7.09 sec) no_pbe_uks_d_tddfpt.inp OK ( 9.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-tddfpt-2 (57 of 293) done in 67.60 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/xTB/regtest-5 AdeThyvdW.inp OK ( 79.95 sec) ice.inp OK ( 14.25 sec) ice2.inp OK ( 15.75 sec) Ru_geo.inp OK ( 11.78 sec) ef_stress1.inp OK ( 24.96 sec) ef_stress2.inp OK ( 5.19 sec) ef_stress3.inp OK ( 27.39 sec) ef_stress4.inp OK ( 6.54 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/xTB/regtest-5 (58 of 293) done in 185.83 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-stda CH2O_none.inp OK ( 18.99 sec) CH2O_s1.inp OK ( 21.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-stda (59 of 293) done in 40.89 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-stress H2O_stress_an.inp OK ( 10.62 sec) H2O_stress_numdiag_mme.inp OK ( 15.88 sec) H2_stress_num.inp OK ( 13.84 sec) H2_stress_num_mme.inp OK ( 12.10 sec) CH3_stress_an.inp OK ( 16.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-stress (60 of 293) done in 68.66 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ri-rpa RI_RPA_H2O.inp OK ( 10.33 sec) RI_RPA_H2O_overlap_metric.inp OK ( 6.13 sec) RI_RPA_CH3.inp OK ( 11.01 sec) RI_RPA_H2O_SYRK.inp OK ( 6.29 sec) RI_RPA_minimax_H_atom.inp OK ( 3.56 sec) RI_RPA_H2O_minimax.inp OK ( 6.41 sec) RI_RPA_H2O_PBE0.inp OK ( 6.90 sec) RI_RPA_H2O_PBE0_ADMM1.inp OK ( 11.18 sec) RI_RPA_H2O_Obara_Saika.inp OK ( 10.48 sec) RI_RPA_H2O_svd.inp OK ( 6.68 sec) RI_RPA_H2O_overlap_metric_svd.inp OK ( 6.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ri-rpa (61 of 293) done in 85.05 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Pimd/regtest-2 water-micro-helium.inp OK ( 38.76 sec) water-micro-helium-therminit.inp OK ( 37.86 sec) w512_pint_nose.inp OK ( 2.66 sec) w512_pint_gle.inp OK ( 3.46 sec) w512_pint_pile.inp OK ( 3.75 sec) w512_pint_piglet.inp OK ( 26.68 sec) w512_pint_qtb_fp0.inp OK ( 4.51 sec) w512_pint_qtb_fp1.inp OK ( 4.21 sec) w512_pint_qtb_fp1-1.restart OK ( 5.41 sec) centroid_velocity_init.inp OK ( 0.63 sec) he32_density.inp OK ( 2.98 sec) he32_only_worm.inp OK ( 21.57 sec) he32_only_worm_restart.inp OK ( 25.59 sec) water-in-helium-worm.inp OK ( 22.66 sec) water-in-helium-striding.inp OK ( 23.76 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Pimd/regtest-2 (62 of 293) done in 224.48 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Pimd/regtest-1 h2o_pint_fist_nose.inp OK ( 0.57 sec) h2o_pint_fist_nose_restart.inp OK ( 0.48 sec) h2o_pint_qs_nve.inp OK ( 10.34 sec) h2o_pint_qs_nose.inp OK ( 5.48 sec) h2o_pint_qs_nose_restart.inp OK ( 4.98 sec) h2o_pint_exact_harm.inp OK ( 0.15 sec) h2o_pint_rpmd.inp OK ( 0.14 sec) h2o_pint_constraints_nose.inp OK ( 0.17 sec) h2o_pint_constraints_exact.inp OK ( 0.18 sec) he32_only.inp OK ( 42.33 sec) he32_only_restart.inp OK ( 50.13 sec) water-in-helium.inp OK ( 39.06 sec) water-in-helium-restart.inp OK ( 54.92 sec) water-in-helium-lastforce.inp OK ( 38.59 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Pimd/regtest-1 (63 of 293) done in 247.53 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-kg H2_MD.inp OK ( 12.04 sec) H2_MD-2.inp OK ( 10.70 sec) H2_MD-3.inp OK ( 6.13 sec) H2-libxc.inp OK ( 1.37 sec) H2-libxc-ot.inp OK ( 3.68 sec) H2-libxc-diag.inp OK ( 1.56 sec) geo-phase-1.inp OK ( 12.18 sec) geo-phase-2.inp OK ( 0.14 sec) H2_KG-1.inp OK ( 0.69 sec) H2_KG-2.inp OK ( 2.64 sec) H2_H2O-xcLC.inp OK ( 3.68 sec) H2_H2O-xcLLP.inp OK ( 2.53 sec) H2_H2O-xcPW86.inp OK ( 2.23 sec) H2_H2O-xcPW91.inp OK ( 2.42 sec) H2_H2O-xcT92.inp OK ( 3.60 sec) H2_H2O_ks.inp OK ( 3.90 sec) H2_H2O_lsks.inp OK ( 3.22 sec) H2-none.inp OK ( 3.67 sec) H2_H2O-vdW.inp OK ( 4.73 sec) H2_H2O-lri.inp OK ( 11.99 sec) H2_H2O-kglri.inp OK ( 10.11 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-kg (64 of 293) done in 103.22 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-p-efield H2O-field-gopt.inp OK ( 7.24 sec) H2O-field-gopt-lsd.inp OK ( 4.60 sec) H2O-field.inp OK ( 0.67 sec) H2O-field-lsd.inp OK ( 1.12 sec) HF-field.inp OK ( 6.69 sec) HF-field-gopt.inp OK ( 21.06 sec) HF-field-debug.inp OK ( 37.79 sec) HF-dfilter-debug.inp OK ( 16.69 sec) HF-dfield-gopt.inp OK ( 15.76 sec) HF-dfield.inp OK ( 8.60 sec) HF-dfield-debug.inp OK ( 28.89 sec) HF-loc-field.inp OK ( 10.66 sec) HF-loc-field-gopt.inp OK ( 33.85 sec) HF-loc-field-debug.inp OK ( 22.75 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-p-efield (65 of 293) done in 216.37 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ec H2_H2O-xcLLP_ec.inp OK ( 4.30 sec) H2_H2O_ec.inp OK ( 7.27 sec) H2_H2O_ecprim.inp OK ( 11.03 sec) 2H2O_ecmao.inp OK ( 21.99 sec) 2H2O_ecmao2.inp OK ( 13.89 sec) HF_ec_dipole.inp OK ( 8.10 sec) HF_ec_field.inp OK ( 6.56 sec) H2O_ec_trs4.inp OK ( 2.76 sec) N2_ec_tc2.inp OK ( 2.55 sec) H2O_ec_sign.inp OK ( 2.44 sec) H2O_ec_otdiag_gs.inp OK ( 2.74 sec) H2O_ec_otdiag_atomic.inp OK ( 6.95 sec) N2_ec.inp OK ( 4.45 sec) H2O_ec.inp OK ( 4.37 sec) H2_H2O_KSKGeH_AO_grad.inp OK ( 9.12 sec) H2_H2O_KSKGeH_MO_grad.inp OK ( 7.38 sec) H2_H2O_LSKGaH_AO_grad.inp OK ( 1.72 sec) H2_H2O_LSKGaH_MO_grad.inp OK ( 1.51 sec) H2_H2O_KSKGeH_AO_an.inp OK ( 7.39 sec) H2_H2O_KSKGeH_MO_an.inp OK ( 16.88 sec) H2_H2O_LSKGaH_AO_an.inp OK ( 4.37 sec) H2_H2O_LSKGaH_MO_an.inp OK ( 3.70 sec) H2O_KSH_MO_an.inp OK ( 0.96 sec) H2O_KSH_AO_numdiag.inp OK ( 4.68 sec) N2_ec-hfx.inp OK ( 4.16 sec) N2_ec-hfx-admm.inp OK ( 12.88 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ec (66 of 293) done in 174.14 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ec-force N2_t01.inp OK ( 9.51 sec) N2_t02.inp OK ( 12.58 sec) N2_t03.inp OK ( 11.56 sec) N2_t04.inp OK ( 8.24 sec) N2_t05.inp OK ( 13.18 sec) N2_t06.inp OK ( 16.76 sec) N2_t07.inp WRONG RESULT ( 8.44 sec) N2_t08.inp OK ( 4.53 sec) N2_t08b.inp OK ( 5.59 sec) N2_t09.inp OK ( 6.58 sec) N2_t10.inp OK ( 10.05 sec) N2_t11.inp OK ( 17.80 sec) N2_t12.inp OK ( 15.26 sec) N2_t13.inp OK ( 13.84 sec) N2_t14.inp OK ( 14.32 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ec-force (67 of 293) done in 168.23 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/DFTB/regtest-scc ch2o-1.inp OK ( 2.08 sec) ch2o-2.inp OK ( 0.47 sec) ch2o-3.inp OK ( 1.27 sec) H+.inp OK ( 0.42 sec) ch2o-4.inp OK ( 2.23 sec) ch2o-5.inp OK ( 3.99 sec) ch2o.inp OK ( 0.31 sec) ch2o-r.inp OK ( 0.23 sec) ch2o-p.inp OK ( 1.24 sec) co.inp OK ( 1.16 sec) h2o-1.inp OK ( 4.43 sec) h2o-2.inp OK ( 2.18 sec) h2o-3.inp OK ( 3.74 sec) h2o-4.inp OK ( 3.13 sec) h2o.inp OK ( 1.39 sec) h2o_hb_corr.inp OK ( 7.83 sec) ch2o-ot1.inp OK ( 0.57 sec) ch2o-ot2.inp OK ( 0.40 sec) ch2o-ot3.inp OK ( 0.54 sec) ch2o-ot4.inp OK ( 0.54 sec) ch2o-ot6.inp OK ( 0.46 sec) h2o-5.inp OK ( 3.37 sec) test-lsd.inp OK ( 2.24 sec) fa_atprop.inp OK ( 0.77 sec) fa2_atprop.inp OK ( 0.27 sec) h2o_atprop.inp OK ( 7.75 sec) h2o_md.inp OK ( 5.10 sec) h2o_emd.inp OK ( 9.31 sec) h2o_rtp.inp OK ( 3.13 sec) c2h2_emd_mix.inp OK ( 11.83 sec) h2o_hb_corr_1.inp OK ( 5.92 sec) h2o_hb_corr_2.inp OK ( 5.69 sec) h2o_disp1.inp OK ( 2.06 sec) h2o_disp2.inp OK ( 1.46 sec) h2o_disp3.inp OK ( 5.36 sec) h2o-6.inp OK ( 6.07 sec) h2o-7.inp OK ( 7.42 sec) h2o-atprop1.inp OK ( 7.48 sec) h2o-atprop2.inp OK ( 7.48 sec) h2o-atprop3.inp OK ( 5.04 sec) c_kp1.inp OK ( 8.20 sec) c_kp2.inp OK ( 6.62 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/DFTB/regtest-scc (68 of 293) done in 151.18 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-4 H2O-5.inp OK ( 5.47 sec) H2O-6.inp OK ( 2.33 sec) H2-geo-1.inp OK ( 2.33 sec) H2-geo-2.inp OK ( 6.50 sec) H2-geo-3.inp OK ( 5.00 sec) H2-geo-4.inp OK ( 15.78 sec) H2-geo-5.inp OK ( 19.42 sec) Cu.inp OK ( 8.37 sec) H2O-debug-1.inp OK ( 5.88 sec) H2O-debug-2.inp OK ( 5.94 sec) H2O-debug-3.inp OK ( 2.73 sec) H2O-debug-4.inp OK ( 2.43 sec) H2O-debug-5.inp OK ( 7.55 sec) H2O-debug-6.inp OK ( 8.96 sec) H2O-debug-7.inp OK ( 8.38 sec) C2H4-meta.inp OK ( 3.95 sec) test-pdb.inp OK ( 5.19 sec) H2O+SC.inp OK ( 4.15 sec) spin_restraint.inp OK ( 5.73 sec) H2O-meta_g.inp OK ( 5.95 sec) H2O-meta_hydro.inp OK ( 11.85 sec) H2O-7.inp OK ( 2.69 sec) H2O_wavelet_free.inp OK ( 1.13 sec) H2O_wavelet_free2.inp OK ( 1.19 sec) H2O_wavelet_XZ.inp OK ( 1.06 sec) NO2-EFG-1.inp OK ( 2.80 sec) H2O-8.inp OK ( 0.83 sec) H2O-9.inp OK ( 3.14 sec) H.inp OK ( 1.11 sec) basis_none_1.inp OK ( 12.68 sec) basis_none_2.inp OK ( 9.35 sec) cell-1.inp OK ( 1.55 sec) cell-2.inp OK ( 1.23 sec) He3_multi_ddapc.inp OK ( 2.56 sec) N.inp OK ( 0.83 sec) N_notfixedMM.inp OK ( 0.87 sec) h2o-otdiag.inp OK ( 10.82 sec) h2o-diag.inp OK ( 0.57 sec) h2o-diag-sub.inp OK ( 0.98 sec) h2o-otdiag-lsd.inp OK ( 7.21 sec) H2O-extpot.inp OK ( 4.98 sec) H-extpot.inp OK ( 1.29 sec) H2O-analytic_vee.inp OK ( 5.91 sec) H2O-read_cube.inp OK ( 4.20 sec) 2H2O_meta_welltemp.inp OK ( 10.04 sec) ND3_meta_welltemp.inp OK ( 4.09 sec) H2O-gapw.inp OK ( 3.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-4 (69 of 293) done in 240.54 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/DFTB/regtest-scc-2 base1.inp OK ( 3.39 sec) base2.inp OK ( 10.38 sec) base3.inp OK ( 13.71 sec) str1.inp OK ( 6.29 sec) str2.inp OK ( 33.13 sec) str3.inp OK ( 39.96 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/DFTB/regtest-scc-2 (70 of 293) done in 106.86 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-pao-2 H2O_ref.inp OK ( 4.22 sec) H2O_pao_exp.inp OK ( 18.41 sec) H2O_pao_fock.inp OK ( 39.49 sec) H2O_pao_rotinv.inp OK ( 132.31 sec) H2O_pao_eq_prim.inp OK ( 0.95 sec) H2O_pao_gth.inp OK ( 92.84 sec) H2O_pao_exp_cluster.inp OK ( 1.37 sec) H2O_pao_exp_cluster_sp.inp OK ( 0.84 sec) H2O_pao_exp_sp.inp OK ( 0.94 sec) H2O_pao_exp_cluster_MD.inp OK ( 50.31 sec) H2O_pao_exp_hybrid.inp OK ( 12.18 sec) H2O_pao_fock_hybrid.inp OK ( 17.21 sec) H2O_pao_rotinv_hybrid.inp OK ( 44.31 sec) H2O_pao_gth_hybrid.inp OK ( 4.57 sec) H2O_ref2.inp OK ( 1.74 sec) H2O_pao_rotinv_restart.inp OK ( 1.75 sec) H2O_pao_check_grad.inp OK ( 22.84 sec) H2O_pao_mixing.inp OK ( 40.68 sec) H2O_pao_minimal.inp OK ( 4.12 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-pao-2 (71 of 293) done in 491.08 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-2-3 hcn_ts.inp OK ( 15.54 sec) hcn_ts_r.inp OK ( 8.91 sec) hcn_ts_kdimer.inp OK ( 5.59 sec) hcn_ts_fix_e.inp OK ( 13.97 sec) hcn_ts_fix_x.inp OK ( 13.32 sec) hcn_ts_fix_y.inp OK ( 13.37 sec) hcn_ts_fix_z.inp OK ( 13.97 sec) hcn_md.inp OK ( 12.54 sec) hcn_meta_coord.inp OK ( 14.10 sec) hcn_meta_chaincoord.inp OK ( 11.73 sec) hcn_meta_chaincoord_kind.inp OK ( 10.89 sec) H2O_meta_pop.inp OK ( 15.05 sec) H2O_meta_langevin.inp OK ( 11.82 sec) Au13ico_mtd.inp OK ( 45.46 sec) Au12_rmsd_AB_mtd.inp OK ( 17.72 sec) Au12_rmsd_A_mtd.inp OK ( 15.27 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-2-3 (72 of 293) done in 239.23 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-rel h2o-1.inp OK ( 10.56 sec) h2o-2.inp OK ( 5.83 sec) h2o-3.inp OK ( 18.54 sec) h2o-4.inp OK ( 18.81 sec) h2o-5.inp OK ( 16.91 sec) Hg_rel.inp OK ( 23.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-rel (73 of 293) done in 93.72 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hfx H2O-hfx-1.inp OK ( 3.12 sec) H2O-hfx-2.inp OK ( 2.54 sec) H2O-hfx-3.inp OK ( 2.51 sec) CH-hfx-md.inp OK ( 9.17 sec) CH-hfx-md-2.inp OK ( 7.02 sec) H2O_pw.inp OK ( 3.77 sec) H2O_pw_a.inp OK ( 2.87 sec) H2O_pw_b.inp OK ( 2.43 sec) 4H2O-disk.inp OK ( 11.36 sec) 4H2O-mix-disk-ram.inp OK ( 3.90 sec) 4H2O-mix-disk-ram-on-the-fly.inp OK ( 7.43 sec) H2O-hfx-emd.inp OK ( 34.74 sec) H2O-hfx-emd-restart.inp OK ( 11.51 sec) H2O-hfx-emd-ngs.inp OK ( 11.93 sec) H2O-hfx-atprop.inp OK ( 2.90 sec) H2O-hfx-ls-emd.inp OK ( 12.36 sec) H2O-hfx-ls-rtp.inp OK ( 7.14 sec) H2O-hfx-ls-rtp-bch.inp OK ( 6.73 sec) H2O-hfx-ls-emd-bch.inp OK ( 9.94 sec) H2O-hfx-ls-emd-ngs.inp OK ( 11.66 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hfx (74 of 293) done in 165.01 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ls-rtp H2O-ls-emd.inp OK ( 19.31 sec) H2O-ls-emd-ewindow.inp OK ( 8.53 sec) H2O-ls-emd-ngs.inp OK ( 4.24 sec) H2O-ls-rtp-bch.inp OK ( 3.73 sec) H2O-ls-rtp.inp OK ( 4.48 sec) H2O-ls-rtp-scf-restart.inp OK ( 1.14 sec) H2O-ls-emd-scf-restart.inp OK ( 1.63 sec) H2O-ls-emd-mcweeny.inp OK ( 4.43 sec) H2O-ls-emd-mcweeny-rt-restart.inp OK ( 2.42 sec) emd-KG.inp OK ( 4.72 sec) H2plus-ls-rtp.inp OK ( 4.89 sec) H2plus-ls-rtp2.inp OK ( 3.30 sec) H2O-ls-emd-mixing.inp OK ( 9.69 sec) Ar_mixed_aa_planar-rtp-osc-field.inp OK ( 25.73 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ls-rtp (75 of 293) done in 98.22 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/ATOM/regtest-pseudo C-HF-q4.inp OK ( 9.50 sec) C-HF-q4-semi.inp OK ( 7.72 sec) C-rsPBE-q4-semi.inp OK ( 7.07 sec) C-rsPBE-q4-num.inp OK ( 2.91 sec) C-rsPBE-q4-num-herm.inp OK ( 2.17 sec) H-B3LYP-q1.inp OK ( 8.66 sec) O-B97-q6.inp OK ( 8.56 sec) O-PBE0-q6.inp OK ( 4.96 sec) O_KG.inp OK ( 0.08 sec) C_nlcc_1.inp OK ( 0.10 sec) C_nlcc_2.inp OK ( 0.36 sec) C_nlcc_3.inp OK ( 5.39 sec) C_nlcc_4.inp OK ( 18.62 sec) upf1.inp OK ( 0.51 sec) upf2.inp OK ( 0.43 sec) ecp1.inp OK ( 0.10 sec) ecp2.inp OK ( 0.11 sec) ecp3.inp OK ( 0.13 sec) C_basis1.inp OK ( 0.23 sec) C_basis2.inp OK ( 0.09 sec) C_basis3.inp OK ( 0.23 sec) C_grb.inp OK ( 0.48 sec) C_grb2.inp OK ( 0.53 sec) Li_NLCC.inp OK ( 1.83 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/ATOM/regtest-pseudo (76 of 293) done in 80.78 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-7-1 uo2_shell_nve.inp OK ( 1.85 sec) uo2_shell_nve_r.inp OK ( 1.61 sec) uo2_shell_nvt.inp OK ( 1.63 sec) uo2_shell_nvt_res.inp OK ( 2.35 sec) uo2_shell_nvt_res_2.inp OK ( 2.12 sec) uo2_shell_npti_b.inp OK ( 1.40 sec) uo2_shell_npti.inp OK ( 1.55 sec) uo2_shell_npt300.inp OK ( 1.65 sec) uo2_shell_npt_msd.inp OK ( 0.14 sec) uo2_nvt-1.inp OK ( 0.30 sec) uo2_nvt.inp OK ( 0.48 sec) uo2_nvt_0.inp OK ( 0.71 sec) uo2_nvt_1.inp OK ( 0.39 sec) uo2_nvt_2.inp OK ( 0.72 sec) uo2_nvt_3.inp OK ( 0.74 sec) uo2_nvt_4.inp OK ( 0.73 sec) uo2_shell_nvt_shnose.inp OK ( 1.63 sec) uo2_shell_nvt_shnose_r.inp OK ( 1.62 sec) uo2_shell_nvt_shnose_b.inp OK ( 1.59 sec) uo2_shell_nvt_shnose_c.inp OK ( 1.61 sec) uo2_shell_nvt_shnosemass.inp OK ( 1.72 sec) uo2_shell_nvt_shnosemass_r.inp OK ( 1.97 sec) uo2_shell_nve_shnose.inp OK ( 2.65 sec) uo2_shell_nvt_tkind.inp OK ( 1.58 sec) uo2_shell_nvt_tkind_1.inp OK ( 1.59 sec) uo2_shell_nvt_shCSVR.inp OK ( 1.43 sec) uo2_shell_nvt_shCSVR_NOSE.inp OK ( 1.41 sec) uo2_shell_nvt_shCSVR_R.inp OK ( 1.59 sec) uo2_shell_npe_1.inp OK ( 1.66 sec) uo2_shell_npe_2.inp OK ( 1.64 sec) uo2_shell_npe_2res.inp OK ( 1.80 sec) uo2_shell_npe_3.inp OK ( 1.75 sec) uo2_shell_npe_4.inp OK ( 1.83 sec) uo2_shell_npe_5.inp OK ( 1.66 sec) uo2_shell_npe_6.inp OK ( 1.62 sec) uo2_shell_nve_vdt.inp OK ( 3.60 sec) uo2_shell_nve_vdt_r.inp OK ( 3.84 sec) uo2_shell_npt_vdt.inp OK ( 4.12 sec) uo2_shell_npt_vdt_2.inp OK ( 4.18 sec) uo2_shell_nve_dsc.inp OK ( 2.79 sec) uo2_shell_npt_dsc.inp OK ( 6.28 sec) uo2_shell_nve_zbl.inp OK ( 2.72 sec) uo2_shell_nve_cascade.inp OK ( 2.97 sec) UO2-4x4x4-core-forces.inp OK ( 1.15 sec) UO2-4x4x4-core-shell-debug.inp OK ( 1.38 sec) UO2-4x4x4-shell-forces.inp OK ( 0.80 sec) UO2-4x4x4-autofit.inp OK ( 1.06 sec) UO2-2x2x2-conn_user.inp OK ( 0.20 sec) UO2-2x2x2-conn_user_nvt.inp OK ( 0.42 sec) UO2-2x2x2-coord-0.inp OK ( 0.19 sec) UO2-2x2x2-coord-1.inp OK ( 0.25 sec) UO2-2x2x2-coord-2.inp OK ( 0.26 sec) UO2-2x2x2-coord-3.inp OK ( 0.26 sec) UO2-2x2x2-coord-scaled-1.inp OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-7-1 (77 of 293) done in 87.45 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp OK ( 66.25 sec) tyrosine_NVT.inp OK ( 24.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/SE/regtest-force-mixing (78 of 293) done in 91.20 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp OK ( 21.34 sec) CH4-ADMMS-stress-tensor-numerical.inp OK ( 23.69 sec) H2O-ADMMP-OPTX.inp OK ( 3.13 sec) H2O-ADMMS.inp OK ( 4.70 sec) H2O-ADMMQ_debug_forces.inp OK ( 28.91 sec) O2-triplett-ADMMP-debug_forces.inp OK ( 98.54 sec) O2-triplett-ADMMS.inp OK ( 8.85 sec) H2O-ADMMS-OPTX.inp OK ( 4.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-admm-qps (79 of 293) done in 193.26 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp OK ( 8.91 sec) Ar_mixed_planar.inp OK ( 6.14 sec) Ar_mixed_aa_planar-ns_cell.inp OK ( 1.58 sec) Ar_spatial_dep_dielec.inp OK ( 7.45 sec) Ar_mixed_aa_planar-osc-field.inp OK ( 15.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ps-implicit-1-3 (80 of 293) done in 39.43 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-8 bug_ai_moments.inp OK ( 4.15 sec) si8_broy_stm.inp OK ( 3.59 sec) si8_broy_wc.inp OK ( 5.22 sec) si8_broy_wc_crazy.inp OK ( 5.13 sec) si8_broy_wc_crazy_ene.inp OK ( 5.08 sec) si8_broy_dav_t300.inp OK ( 8.70 sec) si8_broy_dav_t300_r.inp OK ( 6.77 sec) si8_broy_dav_t5000_r.inp OK ( 6.05 sec) si8_broy_dav_t300_lsd.inp OK ( 5.79 sec) si8_broy_std_md.inp OK ( 7.58 sec) si8_broy_dav_md.inp OK ( 8.61 sec) si8_broy_davsparse_md.inp OK ( 7.81 sec) si8_broy_ch.inp OK ( 6.79 sec) mao_1.inp OK ( 13.58 sec) mao_2.inp OK ( 13.75 sec) mao_3.inp OK ( 15.42 sec) mao_4.inp OK ( 11.31 sec) mao_5.inp OK ( 2.41 sec) local_energy.inp OK ( 4.05 sec) local_stress.inp OK ( 11.23 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-8 (81 of 293) done in 153.01 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-grad H2O_grad_mme.inp OK ( 18.36 sec) H2O_grad_gpw.inp OK ( 30.62 sec) H2_H2_no_freeHFX.inp OK ( 12.39 sec) O2_dyn.inp OK ( 16.49 sec) O2_dyn_mme.inp OK ( 19.46 sec) CH_dyn_screen.inp OK ( 14.65 sec) MOM_MP2_geoopt.inp OK ( 21.22 sec) H2O_MD_mme.inp OK ( 17.72 sec) H2_MP2_debug.inp OK ( 18.61 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-grad (82 of 293) done in 169.50 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-plus_u H2O-rks-diag.inp OK ( 5.57 sec) H2O-rks-otcg.inp OK ( 9.96 sec) H2O-uks-diag.inp OK ( 4.77 sec) H2O-uks-otcg.inp OK ( 13.54 sec) H2O-rks-diag-mulliken.inp OK ( 7.33 sec) H2O-rks-otcg-mulliken.inp OK ( 23.77 sec) H2O-uks-diag-mulliken.inp OK ( 3.85 sec) H2O-uks-otcg-mulliken.inp OK ( 30.52 sec) H2O-rks-diag-lowdin.inp OK ( 4.72 sec) H2O-rks-otcg-lowdin.inp OK ( 0.90 sec) H2O-uks-diag-lowdin.inp OK ( 3.80 sec) H2O-uks-otcg-lowdin.inp OK ( 3.74 sec) H2O-rks-u_ramping.inp OK ( 6.61 sec) H2O-uks-u_ramping.inp OK ( 13.76 sec) H2O-rks-u_ramping_reset.inp OK ( 10.11 sec) H2O-uks-u_ramping_reset.inp OK ( 21.46 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-plus_u (83 of 293) done in 164.40 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp OK ( 27.39 sec) H2O_mixed_periodic_planar.inp OK ( 27.03 sec) H2O_spatial_rho_dep_dielec.inp OK ( 11.14 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ps-implicit-2-2 (84 of 293) done in 65.57 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ot C2H4-init.inp OK ( 5.75 sec) C2H4.inp OK ( 5.65 sec) He2_ddapc_constraint.inp OK ( 8.14 sec) He2_ddapc_constraint-2.inp OK ( 4.27 sec) He2_ddapc_constraint-3.inp OK ( 7.78 sec) He2_none.inp OK ( 5.38 sec) He2_none_full_all.inp OK ( 13.69 sec) He2_none_full_single.inp OK ( 9.84 sec) He2_none_full_inverse.inp OK ( 6.93 sec) He2_lumos.inp OK ( 20.12 sec) H2O-geo-ot-evals.inp OK ( 3.64 sec) H2O-geo-ot-mols.inp OK ( 9.35 sec) H2O-geo-ot-pdos.inp OK ( 4.75 sec) H2O-geo-pdos.inp OK ( 3.67 sec) H2O-geo-pdos_comp.inp OK ( 17.23 sec) H2O-geo-ot-pdos-lumo-comp.inp OK ( 20.88 sec) H2O-geo-pdos_comp_list.inp OK ( 9.49 sec) H2O-geo-ot-lumo-all.inp OK ( 16.76 sec) sic_ddapc_rt.inp OK ( 2.01 sec) He2_ddapc_constraint-4.inp OK ( 4.38 sec) H2-BECKE-MD.inp OK ( 14.32 sec) H2-diffBECKE-ET_coupling.inp OK ( 9.40 sec) sic_energy.inp OK ( 5.04 sec) C2H4-elf.inp OK ( 1.86 sec) He_a_xyz.inp OK ( 0.55 sec) He_a_xz.inp OK ( 0.51 sec) He_a_yz.inp OK ( 0.54 sec) He_a_xy.inp OK ( 0.53 sec) He_a_x.inp OK ( 0.39 sec) He_a_y.inp OK ( 0.49 sec) He_a_z.inp OK ( 0.47 sec) H2O-geo-dos-1.inp OK ( 6.17 sec) H2O-geo-dos-2.inp OK ( 4.77 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ot (85 of 293) done in 224.78 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-3 H+.inp OK ( 0.79 sec) H+.TI.inp OK ( 0.64 sec) He2H-.inp OK ( 0.62 sec) H+-bloechl.inp OK ( 0.46 sec) He2H-bloechl-md.inp OK ( 1.16 sec) He2H-bloechl.inp OK ( 0.39 sec) H2O-bloechl.inp OK ( 3.15 sec) H2O-bloechl-Spl.inp OK ( 2.14 sec) H2O-bloechl-restraint.inp OK ( 2.39 sec) CN.inp OK ( 2.27 sec) rsgrid-dist-1.inp OK ( 2.67 sec) 2H2O_bsse.inp OK ( 4.50 sec) 2H2O_bsse_r.inp OK ( 1.07 sec) 3H2O_bsse.inp OK ( 6.21 sec) 3H2O_bsse_multi_LIST.inp OK ( 3.70 sec) OH-H2O-bsse.inp OK ( 21.31 sec) H2O-langevin-1.inp OK ( 1.97 sec) H2O-langevin-2.inp OK ( 1.06 sec) H2O-ref-1.inp OK ( 1.46 sec) H2O-ref-2.inp OK ( 1.06 sec) H2O-ata.inp OK ( 1.64 sec) CN-lowdin.inp OK ( 1.57 sec) H-ROKS.inp OK ( 1.89 sec) N-ROKS.inp OK ( 2.96 sec) O2-ROKS.inp OK ( 9.85 sec) H+solv1.inp OK ( 1.52 sec) H2O-solv.inp OK ( 2.37 sec) H2O-solv2.inp OK ( 2.34 sec) H2O-xc_none.inp OK ( 2.89 sec) dynamics.inp OK ( 0.82 sec) CH3OH.inp OK ( 3.54 sec) rsgrid-dist-2.inp OK ( 2.36 sec) rsgrid-dist-3.inp OK ( 5.39 sec) dynamics-2.inp OK ( 1.96 sec) ghost_overlap.inp OK ( 1.75 sec) ghost_overlap_vdw.inp OK ( 1.17 sec) NO2-mulliken.inp OK ( 3.13 sec) NO2-lowdin.inp OK ( 3.31 sec) O2-UKS-GPW-relax_multip.inp OK ( 1.43 sec) H2O-UKS-GPW-relax_multip.inp OK ( 5.10 sec) O2-UKS-OTdiag-relax_multip.inp OK ( 56.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-3 (86 of 293) done in 172.39 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ps-implicit-2-1 H2O_periodic.inp OK ( 26.27 sec) H2plus2_implicit_md.inp OK ( 13.76 sec) Hplus_dbl_cstr_md.inp OK ( 8.59 sec) H2O_dbl_cstr_otcg.inp OK ( 10.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ps-implicit-2-1 (87 of 293) done in 59.43 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-rtp-3 wfn_mix_0.inp OK ( 18.08 sec) wfn_mix_1.inp OK ( 4.82 sec) wfn_mix_2.inp OK ( 19.40 sec) wfn_mix_loc-0.inp OK ( 25.20 sec) wfn_mix_loc-1.inp OK ( 7.04 sec) wfn_mix_loc_mark-0.inp OK ( 20.93 sec) wfn_mix_loc_mark-1.inp OK ( 2.86 sec) H2O_excit_emd.inp OK ( 21.39 sec) H2O-delta-01.inp OK ( 12.09 sec) H2O-delta-02.inp OK ( 4.96 sec) H2O-delta-03.inp OK ( 10.51 sec) H2O-delta-04.inp OK ( 5.57 sec) H2O_added_mos_emd.inp OK ( 7.20 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-rtp-3 (88 of 293) done in 160.05 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/QS/regtest-1 Ar-qmmm.inp OK ( 1.39 sec) H2O-qmmm-gauss-1.inp OK ( 12.64 sec) H2O-qmmm-gauss-2.inp OK ( 1.37 sec) H2O-qmmm-gauss-3.inp OK ( 1.32 sec) H2O-qmmm-gauss-4.inp OK ( 5.38 sec) H2O-qmmm-gauss-5.inp OK ( 1.51 sec) H2O-qmmm-gauss-6.inp OK ( 1.51 sec) H2O-qmmm-gauss-7.inp OK ( 1.67 sec) H2O-qmmm-gauss-8.inp OK ( 1.69 sec) H2O-qmmm-gauss-9.inp OK ( 1.36 sec) H2O-qmmm-gauss-10.inp OK ( 1.21 sec) H2O-qmmm-gauss-11.inp OK ( 1.74 sec) H2O-qmmm-gauss-12.inp OK ( 1.56 sec) H2O-qmmm-gauss-13.inp OK ( 1.33 sec) H2O-qmmm-none-1.inp OK ( 2.42 sec) H2O-qmmm-gauss-14.inp OK ( 7.40 sec) H2O-qmmm-gauss-15.inp OK ( 2.11 sec) H2O-qmmm-gauss-16.inp OK ( 2.68 sec) H2O-qmmm-gauss-17.inp OK ( 2.71 sec) H2O-qmmm-gauss-18.inp OK ( 4.31 sec) H2O-qmmm-gauss-19.inp OK ( 4.75 sec) H2O-qmmm-none-force-mixing-1.inp OK ( 37.73 sec) H2O-qmmm-gauss-force-mixing-1.inp OK ( 27.32 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/QS/regtest-1 (89 of 293) done in 127.10 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-as-1 h2_gapw_2-2.inp OK ( 3.58 sec) h2_gapw_2-2.inp OK ( 2.69 sec) h2_gapw_2-3.inp OK ( 3.17 sec) h2_gapw_2-3.inp OK ( 3.19 sec) h2_gapw_2-4.inp OK ( 3.15 sec) h2_gapw_2-4.inp OK ( 3.13 sec) h2_gapw_pp_2-2.inp OK ( 2.76 sec) h2_gapw_pp_2-2.inp OK ( 2.74 sec) h2_gapw_pp_2-3.inp OK ( 3.00 sec) h2_gapw_pp_2-3.inp OK ( 2.63 sec) h2_gapw_pp_2-4.inp OK ( 3.36 sec) h2_gapw_pp_2-4.inp OK ( 3.59 sec) h2_gpw_pp_2-2.inp OK ( 2.65 sec) h2_gpw_pp_2-2.inp OK ( 2.59 sec) h2_gpw_pp_2-3.inp OK ( 2.72 sec) h2_gpw_pp_2-3.inp OK ( 2.85 sec) h2_gpw_pp_2-4.inp OK ( 2.84 sec) h2_gpw_pp_2-4.inp OK ( 3.20 sec) h2o_gapw_2-2.inp OK ( 5.94 sec) h2o_gapw_2-2.inp OK ( 4.41 sec) ch2_gapw_2-3.inp OK ( 6.60 sec) ch2_gapw_2-3.inp OK ( 6.82 sec) ch2_gapw_pp_2-3.inp OK ( 7.15 sec) ch2_gapw_pp_2-3.inp OK ( 6.84 sec) ch2_gpw_pp_2-3.inp OK ( 5.79 sec) ch2_gpw_pp_2-3.inp OK ( 5.96 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-as-1 (90 of 293) done in 103.34 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-12 water_3_dist_2.inp OK ( 1.32 sec) water_3_dist_3.inp OK ( 1.18 sec) water32_hbonds_3.inp OK ( 0.39 sec) water32_hbonds_4.inp OK ( 0.37 sec) water_massive.inp OK ( 0.90 sec) water_3_dist_startC.inp OK ( 1.14 sec) acn-3.inp OK ( 0.84 sec) H2O-fixd-rest.inp OK ( 0.30 sec) H2O-fixd-rest-2.inp OK ( 0.26 sec) H2O-restraint_1.inp OK ( 0.29 sec) H2O-restraint_2.inp OK ( 0.28 sec) ethene_colv3.inp OK ( 1.11 sec) nh3_4x6_fixd.inp OK ( 0.44 sec) water_3_g3x3_fxd.inp OK ( 0.63 sec) test_pair.inp OK ( 0.10 sec) test_ub1.inp OK ( 0.06 sec) test_ub2.inp OK ( 0.05 sec) mfi.inp OK ( 0.83 sec) water_3_dist_inter.inp OK ( 1.03 sec) water_3_dist_inter2.inp OK ( 1.04 sec) water_3_dist_mix.inp OK ( 0.98 sec) H2O-constr_1_ext.inp OK ( 0.23 sec) H2O-restraint_1_ext.inp OK ( 0.31 sec) nh3_4x6_ext.inp OK ( 0.49 sec) nh3_r4x6_ext.inp OK ( 0.45 sec) water_3_g3x3_ext.inp OK ( 1.04 sec) water_3_rg3x3_ext.inp OK ( 1.08 sec) H2OFe-5_75-3.inp OK ( 0.98 sec) H2OFe-5_75-4.inp OK ( 0.87 sec) H2OFe-5_75-5.inp OK ( 0.92 sec) H2OFe-5_75-6.inp OK ( 1.05 sec) H2OFe-5_75-7.inp OK ( 1.04 sec) water_3_dist_2_restr.inp OK ( 1.13 sec) interface.inp OK ( 0.21 sec) interface-2.inp OK ( 0.13 sec) mfi_geo.inp OK ( 0.70 sec) mfi_geo2.inp OK ( 1.21 sec) mfi_geo3.inp OK ( 1.54 sec) nh3_fixd_x.inp OK ( 0.64 sec) nh3_fixd_xy.inp OK ( 0.63 sec) nh3_fixd_y.inp OK ( 0.64 sec) nh3_fixd_z.inp OK ( 0.70 sec) argon_opt_cell.inp OK ( 41.93 sec) argon_opt_cell_ks.inp OK ( 23.12 sec) argon_opt_cell_md.inp OK ( 0.90 sec) Si_tersoff.inp OK ( 7.99 sec) nptf_ortho.inp OK ( 0.59 sec) nptf_ortho_screen.inp OK ( 0.61 sec) bonded-1.inp OK ( 0.15 sec) bonded-2.inp OK ( 0.16 sec) ch4legendre.inp OK ( 0.05 sec) bonded-3.inp OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-12 (91 of 293) done in 105.14 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ri-rpa RI_RPA_H2O.inp OK ( 11.79 sec) RI_RPA_H2O_overlap_metric.inp OK ( 7.70 sec) RI_RPA_CH3.inp OK ( 12.91 sec) RI_RPA_H2O_SYRK.inp OK ( 4.85 sec) RI_RPA_minimax_H_atom.inp OK ( 4.07 sec) RI_RPA_H2O_minimax.inp OK ( 6.44 sec) RI_RPA_H2O_PBE0.inp OK ( 6.55 sec) RI_RPA_H2O_PBE0_ADMM1.inp OK ( 11.26 sec) RI_RPA_H2O_Obara_Saika.inp OK ( 9.56 sec) RI_RPA_H2O_svd.inp OK ( 5.26 sec) RI_RPA_H2O_overlap_metric_svd.inp OK ( 4.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ri-rpa (92 of 293) done in 85.28 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-pao-1 H2_ref.inp OK ( 1.87 sec) H2_pao_exp.inp OK ( 50.26 sec) H2_pao_fock.inp OK ( 37.33 sec) H2_pao_rotinv.inp OK ( 10.66 sec) H2_pao_gth.inp OK ( 27.42 sec) H2_pao_MD.inp OK ( 9.25 sec) H2_pao_exp_checkgrad.inp OK ( 4.48 sec) H2_pao_fock_checkgrad.inp OK ( 7.62 sec) H2_pao_rotinv_checkgrad.inp OK ( 4.86 sec) H2_pao_gth_checkgrad.inp OK ( 15.48 sec) H2_pao_fock_checkforces.inp OK ( 3.82 sec) H2_pao_rotinv_checkforces.inp OK ( 4.25 sec) H2O_hybrid_ML.inp OK ( 3.30 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-pao-1 (93 of 293) done in 180.59 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-xc 1He_PBE.inp OK ( 0.23 sec) 1He_PBEsol.inp OK ( 0.06 sec) 1He_PBE0.inp OK ( 0.04 sec) 1He_PBEsol0.inp OK ( 0.04 sec) 3He_PBE.inp OK ( 0.04 sec) 3He_PBEsol.inp OK ( 0.05 sec) 3He_PBE0.inp OK ( 0.04 sec) 3He_PBEsol0.inp OK ( 0.06 sec) 1Ne_PBE.inp OK ( 0.06 sec) 1Ne_PBEsol.inp OK ( 0.06 sec) 1Ne_PBE0.inp OK ( 0.07 sec) 1Ne_PBEsol0.inp OK ( 0.06 sec) 1H2_PBE.inp OK ( 10.82 sec) 3H2_PBE.inp OK ( 17.84 sec) 1H2_PBEsol.inp OK ( 13.56 sec) 3H2_PBEsol.inp OK ( 25.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-xc (94 of 293) done in 68.75 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp OK ( 5.41 sec) H2O_pbe_libxc_tddfpt-s.inp OK ( 16.14 sec) H2O_lda_libxc_tddfpt-s.inp OK ( 8.66 sec) H2O_pbe_libxc_tddfpt-t_uks.inp OK ( 13.14 sec) H2O-hybrid-b3lyp_libxc.inp OK ( 2.59 sec) H2O-hybrid-wb97mv-libxc.inp OK ( 8.91 sec) H2O-hybrid-cam-lda0.inp OK ( 2.10 sec) H2O_lda_libxc_tddfpt-t_uks.inp OK ( 19.24 sec) H2O-tpssx_libxc.inp OK ( 4.77 sec) diamond_br89_libxc_uks.inp OK ( 11.74 sec) diamond_br89_libxc.inp OK ( 8.21 sec) H2O-tpss_lsd.inp OK ( 10.04 sec) H2O-old_interface.inp OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-libxc (95 of 293) done in 111.95 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp OK ( 18.91 sec) O2-UKS-NMR-2.inp OK ( 12.87 sec) O2-UKS-NMR-3.inp OK ( 10.15 sec) O2-UKS-NMR-4.inp OK ( 4.43 sec) O2-UKS-NMR-5.inp OK ( 12.54 sec) O2-UKS-NMR-6.inp OK ( 13.53 sec) O2-UKS-NMR-7.inp OK ( 12.37 sec) O2-UKS-NMR-8.inp OK ( 20.80 sec) O2-UKS-NMR-9.inp OK ( 21.42 sec) O2-UKS-NMR-10.inp OK ( 15.50 sec) O2-UKS-NMR-11.inp OK ( 19.89 sec) O2-UKS-NMR-12.inp OK ( 23.55 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-nmr-uks-1 (96 of 293) done in 185.96 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-kp-1 c_1.inp OK ( 5.68 sec) c_2.inp OK ( 9.58 sec) c_3.inp OK ( 7.39 sec) c_4.inp OK ( 7.16 sec) c_5.inp OK ( 3.97 sec) c_6.inp OK ( 4.25 sec) c_gapw.inp OK ( 8.28 sec) c_gapwxc.inp OK ( 9.89 sec) cn_1.inp OK ( 10.35 sec) c_dos.inp OK ( 12.04 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-kp-1 (97 of 293) done in 78.57 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/SE/regtest-3-2 H2_check.inp OK ( 0.05 sec) O2.inp OK ( 5.48 sec) H2O-3.inp OK ( 18.60 sec) N3-rp_colvar.inp OK ( 38.87 sec) Periclase.inp OK ( 17.28 sec) Periclase_2.inp OK ( 19.89 sec) H2O-MNDO-KDSOd.inp OK ( 8.26 sec) LM-KSDO.inp OK ( 24.39 sec) LM-KSDO-D.inp OK ( 17.29 sec) SiO2.inp OK ( 33.97 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/SE/regtest-3-2 (98 of 293) done in 184.07 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-almo-2 almo-fullx.inp OK ( 7.37 sec) almo-no-deloc.inp OK ( 2.86 sec) s-almo-no-deloc.inp OK ( 21.22 sec) s-almo-no-deloc-odd-ne.inp OK ( 15.96 sec) FH-chain.inp OK ( 12.91 sec) ion-pair.inp OK ( 44.97 sec) LiF.inp OK ( 25.67 sec) zero-electron-frag.inp OK ( 15.66 sec) matrix-iterate.inp OK ( 15.84 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-almo-2 (99 of 293) done in 162.47 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-lvlshift c2h2-gpw-inverse.inp OK ( 9.54 sec) c2h2-gpw-inverse.inp OK ( 6.00 sec) c2h2-gpw-off.inp OK ( 7.14 sec) c2h2-gpw-off.inp OK ( 5.90 sec) c2h2-gpw-reduce.inp OK ( 5.75 sec) c2h2-gpw-reduce.inp OK ( 7.50 sec) c2h2-gpw-restore.inp OK ( 8.62 sec) c2h2-gpw-restore.inp OK ( 8.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-lvlshift (100 of 293) done in 58.54 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp OK ( 41.68 sec) evGW_H2O_PBE_default_values.inp OK ( 4.84 sec) G0W0_H2O_PBE_GAPW.inp OK ( 43.25 sec) G0W0_H2O_PBE0.inp OK ( 15.43 sec) G0W0_H2O_PBE0_30_pts.inp OK ( 30.78 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp OK ( 6.15 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp OK ( 6.50 sec) G0W0_H2O_PBE_periodic.inp OK ( 58.33 sec) G0W0_OH_PBE.inp OK ( 13.46 sec) G0W0_kpoints_from_Gamma.inp OK ( 19.12 sec) G0W0_OH_PBE_svd.inp OK ( 9.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gw-cubic (101 of 293) done in 249.27 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp OK ( 17.69 sec) CH3-PBE0.inp OK ( 9.88 sec) CH3-PBE0_TC.inp OK ( 15.05 sec) CH4-HSE06.inp OK ( 11.85 sec) CH4-HSE06_2.inp OK ( 9.42 sec) CH4-HSE06_TC_2.inp OK ( 10.54 sec) CH4-rsLDA.inp OK ( 8.14 sec) CH4-PBE0.inp OK ( 6.03 sec) CH4-PBE0_TC.inp OK ( 10.42 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hfx-wfn-fitting (102 of 293) done in 99.03 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp OK ( 22.58 sec) ZrF2-PM6.inp OK ( 9.45 sec) Hg_cat.inp OK ( 0.86 sec) Hg_dicat.inp OK ( 0.16 sec) Hg_dicat2.inp OK ( 0.18 sec) Hg_dicat3.inp OK ( 0.16 sec) Fe2.inp OK ( 1.16 sec) FeC.inp OK ( 1.69 sec) FeH_1cat.inp OK ( 1.74 sec) FeH_7cat.inp OK ( 0.89 sec) FeH_8cat.inp OK ( 1.13 sec) FeH_9cat.inp OK ( 0.06 sec) Pt-cis-2xpet3Cl2-si.inp OK ( 5.15 sec) Pt-cis-2xpet3Cl2-si-noc.inp OK ( 8.97 sec) CH3Cl2.inp OK ( 9.56 sec) c2h5cl.inp OK ( 62.45 sec) sio2.inp OK ( 24.80 sec) stp1.inp OK ( 4.24 sec) stp2.inp OK ( 1.75 sec) stp3.inp OK ( 1.65 sec) stp4.inp OK ( 1.36 sec) stp6.inp OK ( 0.38 sec) scan_zn_1w_cp2k.inp OK ( 13.03 sec) zn_1w_debug.inp OK ( 46.60 sec) H2O-32.inp OK ( 3.81 sec) O2-UKS-MNDO-relax_multip.inp OK ( 1.86 sec) 2h2o_disp1.inp OK ( 0.64 sec) 2h2o_disp2.inp OK ( 0.36 sec) 2h2o_disp3.inp OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/SE/regtest-2-2 (103 of 293) done in 228.57 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gapw H2O-gapw-gth.inp OK ( 2.41 sec) H2O-gapw-all.inp OK ( 2.35 sec) H2O-gapw-all_localize.inp OK ( 1.17 sec) H2O-gapw-all_localize_crazy.inp OK ( 0.80 sec) H2O-gapw-all_loc_list.inp OK ( 1.95 sec) H2O-gapwxc-gth.inp OK ( 3.00 sec) H2S-gapw.inp OK ( 2.11 sec) HF_gapw_all_LB.inp OK ( 1.95 sec) OF_gapw_all_lsd_LB.inp OK ( 4.45 sec) H-gapw-all.inp OK ( 0.97 sec) He2-all.inp OK ( 2.08 sec) He2-all-md.inp OK ( 7.35 sec) H2O-gapw-gth-pvh.inp OK ( 0.91 sec) H2O-gapw-all_noortho.inp OK ( 1.09 sec) H2O-gapw-all_localize_noortho.inp OK ( 0.57 sec) H2O-gapw-all_localize_crazy_noortho.inp OK ( 0.64 sec) Be_GAPW.inp OK ( 1.08 sec) Na_atom.inp OK ( 6.16 sec) h2o_dist.inp OK ( 1.46 sec) H2S-gapw-gop.inp OK ( 3.06 sec) H2S-gapw-ot.inp OK ( 2.98 sec) H2S-gapw-gop-ot.inp OK ( 3.21 sec) xrd.inp OK ( 1.37 sec) HF_gapw_TPSS.inp OK ( 36.37 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gapw (104 of 293) done in 89.52 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-kp-2 Ar_1.inp OK ( 64.16 sec) Ar_2.inp OK ( 2.70 sec) Ar_3.inp OK ( 3.66 sec) Al_1_4.inp OK ( 26.73 sec) H_sym.inp OK ( 1.15 sec) cc1.inp OK ( 16.59 sec) cc2.inp OK ( 16.82 sec) C_bs.inp OK ( 1.23 sec) C_band1.inp OK ( 6.39 sec) C_band2.inp OK ( 6.36 sec) C_band3.inp OK ( 16.91 sec) ccn1.inp OK ( 6.42 sec) ccn2.inp OK ( 8.16 sec) ccn3.inp OK ( 4.96 sec) ccn4.inp OK ( 5.82 sec) cc2_lri.inp OK ( 9.01 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-kp-2 (105 of 293) done in 197.06 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gapw-1 CO.inp OK ( 2.71 sec) CO_xastphh.inp OK ( 10.08 sec) CO_xastphh_r.inp OK ( 2.53 sec) CO_xastpfh.inp OK ( 3.00 sec) CH3SH_xastpfh_overlap.inp OK ( 52.61 sec) CH3SH_xastpfh_list.inp OK ( 11.38 sec) c8_pmix_gapw_all.inp OK ( 8.07 sec) c8_pmix_gapw_all_xashh.inp OK ( 28.99 sec) c8_broy_gapw_all.inp OK ( 1.27 sec) c8_broy_gapw_all_xashh.inp OK ( 18.26 sec) CO_xastpfh_gsot.inp OK ( 17.43 sec) CO_xastpflex.inp OK ( 13.15 sec) CO_xastpflex_c0.3l0.7.inp OK ( 1.82 sec) CO_xastpflex_c0.3.inp OK ( 1.59 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gapw-1 (106 of 293) done in 172.89 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hfx-periodic H2O-trunc-2.inp OK ( 4.78 sec) H2O-trunc-auto.inp OK ( 3.45 sec) H2O-coul-0.inp OK ( 2.55 sec) H2O-trunc-auto-md.inp OK ( 8.11 sec) CH3-trunc-auto.inp OK ( 9.09 sec) CH3-trunc-1.inp OK ( 9.40 sec) CH3-trunc-auto-md.inp OK ( 14.46 sec) CH3-coul-0.inp OK ( 6.73 sec) h2o-respa.inp OK ( 20.25 sec) h2o-respa_restart.inp OK ( 10.71 sec) H2O-id-auto.inp OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hfx-periodic (107 of 293) done in 91.80 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/SE/regtest water_3.inp OK ( 2.63 sec) mol.inp OK ( 18.29 sec) h2_dbg_0.inp OK ( 0.29 sec) h2_dbg_1.inp OK ( 0.30 sec) h2_dbg_-2_2.inp OK ( 0.16 sec) h2_dbg_-2.inp OK ( 0.42 sec) water_3_fdbg.inp OK ( 4.93 sec) water_3_fdbg_inv.inp OK ( 5.51 sec) water_3_full.inp OK ( 2.86 sec) water_3_full_num.inp OK ( 4.08 sec) water_3_NOwalls.inp OK ( 18.57 sec) water_3_walls.inp OK ( 14.90 sec) water_3_walls_q.inp OK ( 14.36 sec) zwitt.inp OK ( 9.34 sec) mol_CSVR_gen1.inp OK ( 5.67 sec) mol_CSVR_gen2.inp OK ( 5.02 sec) mol_CSVR_gen3.inp OK ( 5.11 sec) mol_sph_cut.inp OK ( 6.65 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/SE/regtest (108 of 293) done in 119.07 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp OK ( 19.92 sec) CH2Oplus_tddfpt_stda-lsd.inp OK ( 18.40 sec) CH2O_tddfpt_stda-pbe-s.inp OK ( 3.43 sec) CH2O_tddfpt_stda-xtb-s.inp OK ( 2.68 sec) CH2O_stda-xtb-s.inp OK ( 0.52 sec) H2O_tddfpt_stda-pbe-s.inp OK ( 7.72 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp OK ( 8.57 sec) H2O_tddfpt_stda-pbe-t.inp OK ( 2.35 sec) H2O_tddfpt_stda-pbe0-s.inp OK ( 4.29 sec) H2O_tddfpt_stda-pbe0-t.inp OK ( 3.27 sec) H2O_tddfpt_stda-s-1.inp OK ( 1.32 sec) NO_tddfpt_stda-s-1.inp OK ( 5.46 sec) water_xTB.inp OK ( 9.21 sec) water_xTBi_NTO.inp OK ( 7.39 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-tddfpt-stda (109 of 293) done in 94.54 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/MC/regtest MC_QS.inp OK ( 4.53 sec) MC_QS_restart.inp OK ( 2.82 sec) GEMC_NpT_box1.inp OK ( 1.41 sec) GEMC_NVT_box1.inp OK ( 1.52 sec) GEMC_swap_box1.inp OK ( 2.58 sec) canonical.inp OK ( 0.13 sec) canonical_bias.inp OK ( 0.49 sec) virial.inp OK ( 0.78 sec) hmc.inp OK ( 11.04 sec) MC_QS_cluster.inp OK ( 23.85 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/MC/regtest (110 of 293) done in 49.15 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-opt geo_opt_bfgs.inp OK ( 1.52 sec) geo_opt_cg_2pnt.inp OK ( 0.83 sec) geo_opt_cg_fit.inp OK ( 1.53 sec) geo_opt_cg_gold.inp OK ( 1.46 sec) geo_opt_lbfgs.inp OK ( 0.43 sec) cell_opt_direct_bfgs.inp OK ( 2.24 sec) cell_opt_direct_cg_2pnt.inp OK ( 1.63 sec) cell_opt_direct_cg_gold.inp OK ( 3.13 sec) cell_opt_direct_lbfgs.inp OK ( 0.44 sec) cell_opt_bfgs_geo_opt_bfgs.inp OK ( 8.55 sec) cell_opt_bfgs_geo_opt_lbfgs.inp OK ( 1.55 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp OK ( 4.05 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp OK ( 3.05 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp OK ( 1.26 sec) cs_geo_opt_bfgs.inp OK ( 0.87 sec) cs_geo_opt_cg_2pnt.inp OK ( 0.60 sec) cs_geo_opt_cg_fit.inp OK ( 2.04 sec) cs_geo_opt_cg_gold.inp OK ( 1.27 sec) cs_geo_opt_lbfgs.inp OK ( 0.30 sec) cs_cell_opt_direct_bfgs.inp OK ( 1.81 sec) cs_cell_opt_direct_cg_2pnt.inp OK ( 1.08 sec) cs_cell_opt_direct_cg_gold.inp OK ( 5.80 sec) cs_cell_opt_direct_lbfgs.inp OK ( 0.86 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp OK ( 3.96 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp OK ( 1.39 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp OK ( 3.03 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp OK ( 2.21 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp OK ( 1.30 sec) mc_cs_geo_opt_lbfgs.inp OK ( 0.53 sec) cell_sym_cubic.inp OK ( 2.14 sec) cell_sym_hexagonal.inp OK ( 2.58 sec) cell_sym_monoclinic.inp OK ( 2.35 sec) cell_sym_monoclinic_gamma_ab.inp OK ( 2.53 sec) cell_sym_none.inp OK ( 2.44 sec) cell_sym_orthorhombic.inp OK ( 2.28 sec) cell_sym_rhombohedral.inp OK ( 2.34 sec) cell_sym_tetragonal_ab.inp OK ( 2.45 sec) cell_sym_tetragonal_ac.inp OK ( 2.36 sec) cell_sym_tetragonal_bc.inp OK ( 2.38 sec) cell_sym_tetragonal.inp OK ( 2.38 sec) cell_sym_triclinic.inp OK ( 2.70 sec) cell_opt_constraint_none.inp OK ( 1.67 sec) cell_opt_constraint_xy.inp OK ( 1.33 sec) cell_opt_constraint_z.inp OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-opt (111 of 293) done in 92.06 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ri-mp2 RI_MP2_H2O.inp OK ( 12.38 sec) RI_MP2_H2O_MME.inp OK ( 4.47 sec) RI_MP2_H2O_NONORTHO_MME.inp OK ( 11.78 sec) RI_MP2_CH3.inp OK ( 17.69 sec) RI_MP2_CH3_auto.inp OK ( 16.49 sec) RI_MP2_H2O_svd.inp OK ( 12.41 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ri-mp2 (112 of 293) done in 75.22 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-nmr-6 ch4-gapw-1.inp OK ( 6.62 sec) ch4-gapw-2.inp OK ( 2.29 sec) ch4-gapw-3.inp OK ( 3.73 sec) ch4-gapw-4.inp OK ( 3.77 sec) ch4-gapw-5.inp OK ( 1.84 sec) no-gapw-1.inp OK ( 14.50 sec) no-gapw-2.inp OK ( 4.38 sec) no-gapw-3.inp OK ( 5.92 sec) no-gapw-4.inp OK ( 8.11 sec) no-gapw-5.inp OK ( 2.32 sec) ch4-gapw-1-distributed.inp OK ( 3.82 sec) ch4-gapw-1-replicated.inp OK ( 4.23 sec) no-gapw-1-distributed.inp OK ( 15.01 sec) no-gapw-1-replicated.inp OK ( 26.43 sec) w2_qmmm-1.inp OK ( 15.70 sec) w2_qmmm-2.inp OK ( 14.60 sec) w2_qmmm-3.inp OK ( 7.73 sec) ch4-gapw-gpw-1.inp OK ( 5.97 sec) no-gapw-gpw-1.inp OK ( 15.54 sec) h2-gapw-1.inp OK ( 4.72 sec) ch3m-gapw-1.inp OK ( 8.76 sec) ch3p-gapw-1.inp OK ( 8.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-nmr-6 (113 of 293) done in 184.97 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-1 Ar.inp OK ( 1.71 sec) NO2_lsd.inp OK ( 4.50 sec) Ar-2.inp OK ( 1.51 sec) Ar-3.inp OK ( 1.06 sec) H2O_tddfpt.inp OK ( 24.69 sec) H2O-tddfpt-saop.inp OK ( 35.51 sec) Ar-4.inp OK ( 1.63 sec) Ar-5.inp OK ( 0.80 sec) pyridine.inp OK ( 3.88 sec) Ar-12.inp OK ( 0.43 sec) Ar-6.inp OK ( 1.07 sec) Ar-7.inp OK ( 0.50 sec) Ar-8.inp OK ( 0.57 sec) Ar-9.inp OK ( 1.01 sec) Ar-10.inp OK ( 1.20 sec) Ar-11.inp OK ( 1.24 sec) Ar-13.inp OK ( 2.38 sec) K2.inp OK ( 2.70 sec) H2.inp OK ( 1.87 sec) H2O-geoopt.inp OK ( 6.06 sec) H2O-fixed.inp OK ( 5.80 sec) h2o_dip_berry.inp OK ( 2.73 sec) h2o_dip_iso.inp OK ( 1.42 sec) H2-inpp.inp OK ( 1.21 sec) vdW_PP_GRIMME.inp OK ( 1.19 sec) core_pp_1.inp OK ( 0.96 sec) core_pp_2.inp OK ( 2.12 sec) vdW_PP_GRIMME_p1.inp OK ( 0.32 sec) vdW_PP_GRIMME_p2.inp OK ( 1.93 sec) Ar-fine-1.inp OK ( 1.64 sec) H2O-none.inp OK ( 1.54 sec) H2O-noheader.inp OK ( 0.66 sec) h4.t1.inp OK ( 0.93 sec) h4.t2.inp OK ( 0.71 sec) h4.t3.inp OK ( 0.92 sec) h4.t4.inp OK ( 0.74 sec) h4.t5.inp OK ( 0.64 sec) h2.t1.inp OK ( 12.43 sec) h2.t2.inp OK ( 12.79 sec) Li2-0-SCF-PBE.inp OK ( 22.65 sec) Li2-1-nSCF-EV.inp OK ( 1.52 sec) Li2-2-nSCF-EV93.inp OK ( 0.83 sec) Li2-3-nSCF-EV93.inp OK ( 0.87 sec) Li2-4-nSCF-EV93.inp OK ( 0.75 sec) Ne_debug.inp OK ( 6.50 sec) ghost_md.inp OK ( 2.67 sec) hf.inp OK ( 7.57 sec) He_PBE.inp OK ( 2.10 sec) h2q.inp OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-1 (114 of 293) done in 191.06 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp OK ( 11.83 sec) 2H2O-BLOCKED-PURIFY-OFF.inp OK ( 9.44 sec) 2H2O-BLOCKED-PURIFY-FULL.inp OK ( 7.51 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp OK ( 6.99 sec) MD-1.inp OK ( 36.36 sec) MD-2_OT.inp OK ( 29.02 sec) MD-2_no_OT.inp OK ( 13.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-admm-4 (115 of 293) done in 114.68 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp OK ( 0.56 sec) multipole_dip_qu.dbg_f_real.inp OK ( 3.53 sec) multipole_dip_qu.dbg_f_rec.inp OK ( 1.65 sec) multipole_dipole.dbg_f.inp OK ( 1.25 sec) multipole_dipole.dbg_f_real.inp OK ( 1.18 sec) multipole_dipole.dbg_f_rec.inp OK ( 1.99 sec) multipole_quadrupole.dbg_f.inp OK ( 1.29 sec) multipole_quadrupole.dbg_f_real.inp OK ( 2.78 sec) multipole_quadrupole.dbg_f_rec.inp OK ( 2.66 sec) deca_ala_avg2.inp OK ( 0.43 sec) deca_ala_noavg.inp OK ( 0.23 sec) multipole_ch_dip.dbg_st.inp OK ( 1.55 sec) multipole_ch_dip_qu.dbg_st.inp OK ( 0.96 sec) multipole_ch_qu.dbg_st.inp OK ( 0.76 sec) multipole_charge.dbg_st.inp OK ( 0.27 sec) multipole_dip_qu.dbg_st.inp OK ( 0.77 sec) multipole_dipole.dbg_st.inp OK ( 1.64 sec) multipole_quadrupole.dbg_st.inp OK ( 1.79 sec) water_charge_no_array.inp OK ( 7.91 sec) water_charge_array.inp OK ( 7.79 sec) water_charge_no_array_ewald.inp OK ( 0.77 sec) water_charge_array_ewald.inp OK ( 0.84 sec) water_charge_no_array_pme.inp OK ( 3.07 sec) water_charge_array_pme.inp OK ( 2.14 sec) argon_atprop.inp OK ( 1.06 sec) water_atprop_spme.inp OK ( 3.52 sec) water_atprop_pme.inp OK ( 6.53 sec) water_atprop_ewald.inp OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-1-4 (116 of 293) done in 59.76 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gapw-4 CO.inp OK ( 2.39 sec) CO_xastpxfh.inp OK ( 12.03 sec) CO_xastpxfh_locall.inp OK ( 3.73 sec) CO_xastpxfh_150Ry.inp OK ( 3.98 sec) CO_xastpxfh_pdos.inp OK ( 11.53 sec) H2O_gpw.inp OK ( 7.85 sec) Ne-BP.inp OK ( 1.69 sec) H2O_gpw_full_gapw.inp OK ( 5.52 sec) H2O_Onopaw.inp OK ( 4.85 sec) H2O_allnopaw.inp OK ( 105.06 sec) H2O_Hnopaw_pp.inp OK ( 1.55 sec) H_hf_gapw_forcepaw.inp OK ( 1.37 sec) H_hf_gapw_nopaw.inp OK ( 0.98 sec) H_hf_gapw_nopaw_full.inp OK ( 0.91 sec) H2O_Onopaw_gop.inp OK ( 5.48 sec) Fe.inp OK ( 4.04 sec) H2O_constant_extpot_GAPW.inp OK ( 3.77 sec) H2O_uniform_efield_GAPW.inp OK ( 5.09 sec) O2_xas_beta_spin.inp OK ( 9.82 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gapw-4 (117 of 293) done in 191.63 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-dft-vdw-corr-3 argon05.inp OK ( 17.50 sec) argon06.inp OK ( 9.00 sec) argon07.inp OK ( 14.62 sec) argon08.inp OK ( 14.57 sec) argon09.inp OK ( 11.34 sec) argon10.inp OK ( 11.44 sec) argon11.inp OK ( 15.24 sec) argon12.inp OK ( 13.98 sec) argon13.inp OK ( 7.08 sec) argon14.inp OK ( 1.79 sec) argon-beef.inp OK ( 11.96 sec) dftd3bj_t1.inp OK ( 0.71 sec) dftd3bj_t2.inp OK ( 2.32 sec) dftd3bj_t3.inp OK ( 5.65 sec) dftd3bj_t4.inp OK ( 4.15 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-dft-vdw-corr-3 (118 of 293) done in 141.33 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-lrigpw-2 2H2O_dpa_1.inp OK ( 7.47 sec) 2H2O_dpa_2.inp OK ( 5.20 sec) 2H2O_dpa_3.inp OK ( 5.46 sec) 2H2O_dpa_4.inp OK ( 4.93 sec) 2H2O_dpa_5.inp OK ( 9.44 sec) 2H2O_dpa_6.inp OK ( 6.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-lrigpw-2 (119 of 293) done in 39.06 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-almo-md almo-md-full-scf.inp OK ( 17.59 sec) almo-md-full-x-then-scf.inp OK ( 17.63 sec) almo-md-no-aspc.inp OK ( 6.18 sec) xalmo-scf-md.inp OK ( 10.66 sec) almo-md.inp OK ( 6.12 sec) almo-md-wannier.inp OK ( 5.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-almo-md (120 of 293) done in 63.40 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/SE/regtest-2-1 H2O-MNDO.inp OK ( 0.81 sec) c2h4.inp OK ( 0.82 sec) ch2o.inp OK ( 0.30 sec) ch4.inp OK ( 0.38 sec) ch4-restart.inp OK ( 0.16 sec) h2o.inp OK ( 0.55 sec) h2o_lsd.inp OK ( 1.17 sec) h2op.inp OK ( 0.73 sec) hcn.inp OK ( 0.99 sec) hf.inp OK ( 1.15 sec) nh4.inp OK ( 0.43 sec) st.inp OK ( 4.45 sec) ch4-ot.inp OK ( 0.86 sec) h2o_lsd-ot.inp OK ( 11.58 sec) O-ROKS.inp OK ( 0.15 sec) O2-ROKS.inp OK ( 1.47 sec) NO2-ROKS.inp OK ( 1.40 sec) hf_z.inp OK ( 0.71 sec) h2o_meta.inp OK ( 6.50 sec) H2O-PDDG.inp OK ( 0.21 sec) b2h6_pm6.inp OK ( 0.63 sec) ch2o_pm6.inp OK ( 0.55 sec) hcn_pm6.inp OK ( 0.56 sec) md.inp OK ( 4.13 sec) O2-ROKS-PM6.inp OK ( 1.40 sec) hcl.inp OK ( 6.51 sec) hcl_ot.inp OK ( 23.99 sec) hcl_z.inp OK ( 5.23 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/SE/regtest-2-1 (121 of 293) done in 77.80 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-pol H2O-dimer-dangchang.inp OK ( 0.12 sec) H2OandI-dangchang.inp OK ( 8.62 sec) deca_cg.inp OK ( 0.29 sec) deca_sc.inp OK ( 0.41 sec) ethanol_cg.inp OK ( 0.07 sec) ethanol_sc.inp OK ( 0.09 sec) nacl_cg.inp OK ( 1.52 sec) nacl_sc.inp OK ( 2.33 sec) quartz_cg.inp OK ( 13.01 sec) quartz_sc.inp OK ( 9.33 sec) flibe.inp OK ( 0.14 sec) fli_small1.inp OK ( 0.06 sec) fli_small2.inp OK ( 0.07 sec) fli_small3.inp OK ( 0.07 sec) KCl.inp OK ( 2.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-pol (122 of 293) done in 38.70 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-pao-4 H2_dist_0.7_pao.inp OK ( 18.07 sec) H2_dist_0.9_pao.inp OK ( 16.30 sec) H2_dist_1.2_pao.inp OK ( 11.14 sec) H2_dist_0.9_GP.inp OK ( 0.57 sec) H2_dist_0.9_NN.inp OK ( 2.66 sec) H2_dist_0.9_LAZY.inp OK ( 0.56 sec) H2_GP_pot_checkforces.inp OK ( 4.00 sec) H2_GP_overlap_checkforces.inp OK ( 3.39 sec) H2_GP_r12_checkforces.inp OK ( 3.52 sec) H2_LAZY_checkforces.inp OK ( 3.87 sec) H2_NN_r12_checkforces.inp OK ( 5.99 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-pao-4 (123 of 293) done in 70.08 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ps-implicit-1-1 Ar_periodic.inp OK ( 6.90 sec) Ar_mixed_periodic_aa_planar.inp OK ( 4.57 sec) Ar_mixed_cuboidal.inp OK ( 6.63 sec) Ar_mixed_cylindrical.inp OK ( 7.50 sec) Ar_neumann_x_periodic_yz.inp OK ( 1.95 sec) Ar_neumann_z_periodic_xy.inp OK ( 1.66 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ps-implicit-1-1 (124 of 293) done in 32.24 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp OK ( 4.33 sec) HeH-water-cdft-state-1.inp OK ( 7.94 sec) HeH-water-cdft-state-2.inp OK ( 6.94 sec) HeH-water-mixed-cdft-1.inp OK ( 2.11 sec) HeH-water-mixed-cdft-2.inp OK ( 4.37 sec) HeH-water-mixed-cdft-3.inp OK ( 5.50 sec) HeH-water-mixed-cdft-4.inp OK ( 11.51 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/QS/regtest-cdft (125 of 293) done in 42.70 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/SE/regtest-3-4 SiO2_lr_quad.inp OK ( 11.47 sec) Al2O3.inp OK ( 21.60 sec) gly_noangvel.inp OK ( 8.82 sec) Co_complex.inp OK ( 9.52 sec) N3_rp_md.inp OK ( 30.31 sec) N3_dp_md.inp OK ( 15.89 sec) N3_rp_dp_md.inp OK ( 13.51 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/SE/regtest-3-4 (126 of 293) done in 111.12 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-15 metadyn1.inp OK ( 0.33 sec) metadyn2.inp OK ( 0.34 sec) metadyn3.inp OK ( 0.33 sec) metadyn4.inp OK ( 0.30 sec) metadyn5.inp OK ( 0.27 sec) metadyn6.inp OK ( 0.31 sec) metadyn7.inp OK ( 0.42 sec) metadyn8.inp OK ( 0.31 sec) fixed_points.inp OK ( 0.04 sec) mtd_test0.inp OK ( 5.10 sec) mtd_test0_hill.inp OK ( 6.15 sec) mtd_test0_cuthill.inp OK ( 5.95 sec) mtd_test0_hillslow.inp OK ( 5.24 sec) mtd_test0_cuthillslow.inp OK ( 5.83 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-15 (127 of 293) done in 30.93 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-nmr-4 he-gapw-1.inp OK ( 1.99 sec) h2o-gapw-1.inp OK ( 5.21 sec) ch4-gapw-1.inp OK ( 5.91 sec) o2-gapw-uks-1.inp OK ( 15.56 sec) he-gapw-no-soft-1.inp OK ( 1.43 sec) c2h2_list-1.inp OK ( 6.57 sec) no_list-1.inp OK ( 16.45 sec) h2o-no2-selected-states-1.inp OK ( 19.74 sec) h2o-no2-selected-states-2.inp OK ( 14.08 sec) w2_3-selected-states-1.inp OK ( 9.71 sec) w2_3-selected-states-2.inp OK ( 2.51 sec) ch4-gapw-restart-1.inp OK ( 3.40 sec) o2-gapw-uks-restart-1.inp OK ( 14.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-nmr-4 (128 of 293) done in 117.02 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ot-1 H2O.inp OK ( 3.75 sec) H2O-print.inp OK ( 7.65 sec) H2O-OT-1.inp OK ( 2.91 sec) H2O-OT-2.inp OK ( 1.57 sec) H2O-OT-3.inp OK ( 3.94 sec) H2O-OT-4.inp OK ( 0.98 sec) H2O-OT-5.inp OK ( 0.78 sec) H2O-OT-6.inp OK ( 3.05 sec) H2-1.inp OK ( 2.04 sec) H2-2.inp OK ( 1.34 sec) H2-3.inp OK ( 1.65 sec) Ar-14.inp OK ( 0.50 sec) Ar-15.inp OK ( 0.58 sec) Ar-16.inp OK ( 0.42 sec) Ar-17.inp OK ( 0.45 sec) Ar-18.inp OK ( 0.41 sec) Ar-19.inp OK ( 0.53 sec) Ar-20.inp OK ( 0.49 sec) Ar-21.inp OK ( 0.47 sec) H2O-7.inp OK ( 0.66 sec) H2O-8.inp OK ( 2.99 sec) H2O-9.inp OK ( 1.18 sec) H2O-10.inp OK ( 1.70 sec) H2O-OT-ASPC-1.inp OK ( 2.69 sec) H2O-OT-ASPC-2.inp OK ( 1.80 sec) H2O-OT-ASPC-3.inp OK ( 2.66 sec) H2O-OT-ASPC-4.inp OK ( 3.05 sec) H2O-OT-ASPC-5.inp OK ( 1.98 sec) H2O-OT-ASPC-6.inp OK ( 1.49 sec) H2O-bs_input.inp OK ( 1.35 sec) H2O-broyden-1.inp OK ( 4.46 sec) H2O-broyden-2.inp OK ( 4.44 sec) H2O-inverse_up.inp OK ( 3.33 sec) H2O-magnetic.inp OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ot-1 (129 of 293) done in 68.60 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-nmr-1 H2O-NMR-1.inp OK ( 7.28 sec) H2O-NMR-1_rst.inp OK ( 3.08 sec) H2O-NMR-2.inp OK ( 4.59 sec) H2O-NMR-3.inp OK ( 5.76 sec) H2O-NMR-4.inp OK ( 2.33 sec) H2O-NMR-5.inp OK ( 6.01 sec) H2O-NMR-6.inp OK ( 4.58 sec) H2O-NMR-7.inp OK ( 3.51 sec) H2O-NMR-8.inp OK ( 5.13 sec) H2O-NMR-9.inp OK ( 4.14 sec) H2O-NMR-10.inp OK ( 4.65 sec) H2O-NMR-11.inp OK ( 6.85 sec) H2O-NMR-12.inp OK ( 5.88 sec) H2O-NMR-1-postene.inp OK ( 4.99 sec) H2O-NMR-1-postgeo.inp OK ( 18.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-nmr-1 (130 of 293) done in 87.69 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gw G0W0_H2O_PBE0.inp OK ( 25.01 sec) G0W0_H2O_PBE0_ADMM.inp OK ( 5.47 sec) evGW_H2O_PBE.inp OK ( 3.73 sec) evGW_H2O_PBE_Fermi_level_offset.inp OK ( 27.34 sec) evGW_OH_PBE.inp OK ( 11.56 sec) evGW_H2O_PBE_RI_HFX.inp OK ( 2.95 sec) G0W0_H2O_PBE_periodic.inp OK ( 33.82 sec) G0W0_H2O_PBE_pade.inp OK ( 2.32 sec) evGW_OH_PBE_svd.inp OK ( 5.83 sec) evGW_H2O_PBE_RI_HFX_svd.inp OK ( 8.76 sec) scGW0_H2O_PBE.inp OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gw (131 of 293) done in 130.72 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hfx-ri H2O-hfx-coulomb.inp OK ( 51.69 sec) H2O-hfx-identity.inp OK ( 6.63 sec) H2O-hfx-periodic-ri-truncated.inp OK ( 26.21 sec) H2O-hybrid-b3lyp.inp OK ( 1.11 sec) CH-hfx-ri-mo.inp OK ( 11.37 sec) CH-hfx-ri-rho.inp OK ( 33.55 sec) CH3-ADMM.inp OK ( 15.38 sec) CH3-hfx-converged.inp OK ( 53.91 sec) Ne-hybrid-periodic-shortrange.inp OK ( 37.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hfx-ri (132 of 293) done in 236.95 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp OK ( 2.58 sec) dftd3_t5.inp OK ( 2.36 sec) dftd3_t6.inp OK ( 5.25 sec) dftd3_t7.inp OK ( 3.73 sec) dftd3_t8.inp OK ( 4.36 sec) dftd3_t9.inp OK ( 1.87 sec) dftd3_t10.inp OK ( 1.55 sec) dftd3_t11.inp OK ( 4.04 sec) dftd3_t12.inp OK ( 1.43 sec) dftd3_t13.inp OK ( 0.85 sec) dftd3_t14.inp OK ( 0.67 sec) dftd3_t15.inp OK ( 0.65 sec) dftd3_t16.inp OK ( 1.70 sec) argon-vdW-DF1.inp OK ( 2.49 sec) argon-vdW-DF2.inp OK ( 1.66 sec) argon-vdW-DF-cx.inp OK ( 1.73 sec) argon-vdW-DF1-C09.inp OK ( 1.88 sec) argon-vdW-DF-optB88.inp OK ( 2.12 sec) argon-vdW-DF-optPBE.inp OK ( 2.16 sec) argon-vdW-DF2-b86r.inp OK ( 1.98 sec) argon-vdW-DF-cx0p.inp OK ( 5.21 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-dft-vdw-corr-2 (133 of 293) done in 50.28 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-lrigpw H2He_tz2p_lri.inp OK ( 5.17 sec) H2_tz2p_lri_diag.inp OK ( 1.77 sec) H2_tz2p_lri_ot.inp OK ( 2.08 sec) O2_opt_lribas.inp OK ( 3.80 sec) O2_opt_lribas_contract.inp OK ( 2.63 sec) O2_debug_ints.inp OK ( 1.79 sec) H2O_lri_stress.inp OK ( 2.95 sec) H2O_lri_inv_autoselect.inp OK ( 1.17 sec) H2O_lri_shg.inp OK ( 2.91 sec) H2O_lri_molopt.inp OK ( 6.59 sec) H2O_lri_ppl.inp OK ( 4.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-lrigpw (134 of 293) done in 35.17 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/SE/regtest H2O-MNDO.inp OK ( 0.93 sec) c2h4.inp OK ( 1.03 sec) ch2o.inp OK ( 0.34 sec) ch4.inp OK ( 0.20 sec) ch4-restart.inp OK ( 0.17 sec) h2o.inp OK ( 0.67 sec) h2o_lsd.inp OK ( 0.76 sec) h2op.inp OK ( 0.68 sec) hcn.inp OK ( 0.97 sec) hf.inp OK ( 0.62 sec) nh4.inp OK ( 0.35 sec) st.inp OK ( 4.12 sec) ch4-ot.inp OK ( 0.86 sec) h2o_lsd-ot.inp OK ( 13.68 sec) O-ROKS.inp OK ( 0.23 sec) O2-ROKS.inp OK ( 1.35 sec) NO2-ROKS.inp OK ( 1.61 sec) c2h4_rm1.inp OK ( 0.32 sec) h2op_2.inp OK ( 2.39 sec) h2po4.inp OK ( 10.63 sec) geom.inp OK ( 18.33 sec) b2h6_pm6.inp OK ( 0.91 sec) ch2o_pm6.inp OK ( 0.60 sec) hcn_pm6.inp OK ( 0.67 sec) H2O-MNDOD.inp OK ( 0.49 sec) hcl.inp OK ( 0.79 sec) brcl.inp OK ( 0.94 sec) sih_x.inp OK ( 0.53 sec) sih_y.inp OK ( 0.27 sec) tio.inp OK ( 0.87 sec) tio_noheader.inp OK ( 0.28 sec) H2O-MNDO-si.inp OK ( 0.22 sec) H2O-MNDO-si-nc.inp OK ( 0.22 sec) h2o_gks.inp OK ( 0.49 sec) h2o_gks_p.inp OK ( 1.93 sec) h2o_gks_e.inp OK ( 1.37 sec) ice-ewald-mol.inp OK ( 0.78 sec) ice-ewald-nomol.inp OK ( 0.98 sec) ice-ewald-r_cut.inp OK ( 0.94 sec) dimer_atprop.inp OK ( 3.92 sec) h2o_vib.inp OK ( 3.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/SE/regtest (135 of 293) done in 81.25 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-5 JAC.inp OK ( 10.28 sec) JAC_us.inp OK ( 8.97 sec) JAC_gen.inp OK ( 9.70 sec) arginine.inp OK ( 0.34 sec) arginine0.inp OK ( 0.28 sec) arginine_crossC.inp OK ( 0.28 sec) water_reord.inp OK ( 0.84 sec) phenobenz.inp OK ( 0.43 sec) liquid.inp OK ( 1.17 sec) wat125.inp OK ( 0.43 sec) wat125_Tanneal.inp OK ( 0.42 sec) wat125_Tanneal_restart.inp OK ( 0.45 sec) argon_GENPOT.inp OK ( 0.79 sec) H2O-1-GENPOT.inp OK ( 0.21 sec) H2O-1-GENPOT-2.inp OK ( 0.18 sec) argon_GENPOT_fcc-ql.inp OK ( 0.34 sec) H2OFe-5_75.inp OK ( 0.66 sec) acn-2.inp OK ( 0.90 sec) H2OFe-5_75-2.inp OK ( 0.44 sec) I3.inp OK ( 0.25 sec) water_tip4p.inp OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-5 (136 of 293) done in 38.76 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-6 NaCl_fe.inp OK ( 1.30 sec) water_3_ddist.inp OK ( 1.09 sec) JAC_distr.inp OK ( 10.51 sec) H2O-32_PME_distr.inp OK ( 0.44 sec) cf_genpot.inp OK ( 0.18 sec) Si_tersoff_rcut.inp OK ( 0.77 sec) Si_tersoff.inp OK ( 0.39 sec) Si_tersoff_2.inp OK ( 2.57 sec) Si_tersoff_3.inp OK ( 0.58 sec) C_tersoff.inp OK ( 0.22 sec) SiH_tersoff.inp OK ( 0.15 sec) ethene_colv1_g.inp OK ( 0.81 sec) ethene_colv2_g.inp OK ( 0.83 sec) nh3-meta-1_g.inp OK ( 0.71 sec) water_3_ddist_g.inp OK ( 0.75 sec) water_3_dist_g.inp OK ( 0.71 sec) water_3_dist_centers.inp OK ( 0.72 sec) water_3_dist_centers2.inp OK ( 0.86 sec) water_3_dist_centers3.inp OK ( 0.99 sec) cubane_15.inp OK ( 0.89 sec) cubane_0.inp OK ( 0.61 sec) cf_genpot_debug.inp OK ( 0.27 sec) uo2_buckmorse_nve.inp OK ( 1.82 sec) water_3_dist_xyz.inp OK ( 0.96 sec) argon_ext.inp OK ( 0.53 sec) extern_pot-test-01.inp OK ( 0.10 sec) extern_pot-test-02.inp OK ( 0.11 sec) extern_pot-test-03.inp OK ( 0.14 sec) siepmann_sprik_top.inp OK ( 0.46 sec) siepmann_sprik_fcc.inp OK ( 0.41 sec) siepmann_sprik_OH.inp OK ( 0.40 sec) siepmann_sprik_H3O.inp OK ( 0.42 sec) siepmann_sprik_O.inp OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-6 (137 of 293) done in 32.11 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/xTB/regtest-3 NdF3.inp OK ( 1.87 sec) h2o_rtp.inp OK ( 6.62 sec) h2o_emd.inp OK ( 3.49 sec) si8_wan.inp OK ( 3.63 sec) si_kp.inp OK ( 2.32 sec) tmol.inp OK ( 8.99 sec) ch2o.inp OK ( 1.06 sec) ch2o_print.inp OK ( 1.70 sec) ch2o_cube.inp OK ( 1.63 sec) ch2o_dens.inp OK ( 1.46 sec) ch2o_loc.inp OK ( 5.69 sec) ch2o_mos.inp OK ( 0.79 sec) si_print.inp OK ( 2.03 sec) si_band.inp OK ( 1.78 sec) H2O-geo-pdos.inp OK ( 0.56 sec) graphite-stm.inp OK ( 5.44 sec) si_dos.inp OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/xTB/regtest-3 (138 of 293) done in 50.84 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-epr-1 NO2-EPR-1.inp OK ( 21.53 sec) NO2-EPR-2.inp OK ( 20.66 sec) NO2-EPR-3.inp OK ( 17.02 sec) NO2-EPR-keys-1.inp OK ( 15.10 sec) H2Om.inp OK ( 9.64 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-epr-1 (139 of 293) done in 83.95 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp OK ( 7.29 sec) Ar_mixed_periodic_cuboidal.inp OK ( 6.43 sec) Ar_mixed_periodic_cylindrical.inp OK ( 5.11 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp OK ( 1.05 sec) Ar_neumann.inp OK ( 6.42 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ps-implicit-1-2 (140 of 293) done in 26.30 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hybrid-4 H2_PW_HFX.inp OK ( 1.46 sec) CH4-PBE0_TC.inp OK ( 5.39 sec) CH3-PBE0_TC.inp OK ( 6.25 sec) CH3-PBE0_TC_LRC.inp OK ( 6.47 sec) CH4-PBE0_TC_LRC.inp OK ( 5.60 sec) farming-1.inp OK ( 8.71 sec) Ne_hybrid-rcam-b3lyp_tc.inp OK ( 3.79 sec) Ne-periodic-shortrange.inp OK ( 6.75 sec) wB97X-V.inp OK ( 5.04 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hybrid-4 (141 of 293) done in 49.45 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hfx-block H2-block-01.inp OK ( 10.34 sec) H2-block-02.inp OK ( 8.12 sec) H2-block-03.inp OK ( 8.19 sec) H2-block-04.inp OK ( 7.49 sec) H2-block-05.inp OK ( 1.97 sec) H2-block-06.inp OK ( 13.04 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hfx-block (142 of 293) done in 49.16 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp OK ( 11.63 sec) h2o_pbe0_admm-none_mom_s1.inp OK ( 6.51 sec) h2o_pbe0_admm-none_mom_s2.inp OK ( 11.65 sec) h2o_pbe0_admm-none_t1.inp OK ( 13.51 sec) h2o_pbe0_admm-none_mom_t2.inp OK ( 20.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mom-2 (143 of 293) done in 63.56 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-kind ch2o_1.inp OK ( 3.50 sec) ch2o_2.inp OK ( 0.93 sec) ch2o_3.inp OK ( 3.15 sec) ch2o_4.inp OK ( 0.91 sec) ch2o_5.inp OK ( 0.78 sec) ch2o_6.inp OK ( 0.97 sec) ch2o_7.inp OK ( 1.00 sec) ch2o_8.inp OK ( 1.13 sec) ch2o_9.inp OK ( 0.84 sec) H2_upf.inp OK ( 6.66 sec) H2O_upf.inp OK ( 11.94 sec) CH2O_upf.inp OK ( 14.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-kind (144 of 293) done in 46.03 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-slab hbn3_1h2o_ff.inp OK ( 30.55 sec) hbn3_1h2o_ff_pyz.inp OK ( 13.78 sec) hbn3_1h2o_dipcor_ff.inp OK ( 15.11 sec) hbn3_1h2o_dipcor_ff_pyz.inp OK ( 14.95 sec) hbn3_1h2o_ff_pyz_2dps.inp OK ( 12.23 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-slab (145 of 293) done in 86.61 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gapw-3 CO.inp OK ( 8.44 sec) CO_xastpxhh.inp OK ( 30.60 sec) CO_xastpval.inp OK ( 1.44 sec) CO_xastpxhh_loclist.inp OK ( 4.34 sec) CO_xes_core1homo0.inp OK ( 7.68 sec) CO_xes_core0.5.inp OK ( 17.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gapw-3 (146 of 293) done in 69.50 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp OK ( 12.40 sec) CH3-BP-MO_NO_DIAG.inp OK ( 9.73 sec) CH3-BP-NONE.inp OK ( 14.37 sec) CH3-BP-NONE_OT_OFF.inp OK ( 15.85 sec) CH3-BP-NO_CORR_GPW.inp OK ( 14.86 sec) CH3-BP-NO_CORR_GAPW.inp OK ( 23.63 sec) H2O-admm-emd.inp OK ( 18.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-admm-1 (147 of 293) done in 109.77 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp OK ( 13.10 sec) CH4-BP-CAUCHY_SUBSPACE.inp OK ( 11.67 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp OK ( 10.53 sec) CH4-BP-CAUCHY.inp OK ( 11.05 sec) CH4-BP-CAUCHY_OT_OFF.inp OK ( 10.08 sec) H2+-BLOCKED-PURIFY-OFF.inp OK ( 10.90 sec) H2+-BLOCKED-PURIFY-FULL.inp OK ( 9.40 sec) admm_dbcsr_thread_dist.inp OK ( 18.42 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-admm-3 (148 of 293) done in 95.15 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-5 si8_pmix.inp OK ( 4.14 sec) si8_kerker.inp OK ( 2.96 sec) si8_pulay.inp OK ( 4.91 sec) si8_broy.inp OK ( 4.59 sec) si8_pulay_md.inp OK ( 19.94 sec) si8_pulay_skip.inp OK ( 10.13 sec) si8_pulay_reduce.inp OK ( 5.39 sec) si8_pulay_restore.inp OK ( 5.43 sec) si8_pulay_inverse.inp OK ( 6.06 sec) si8_pulay_inv_dbcsr.inp OK ( 5.97 sec) si8_pulay_off.inp OK ( 4.85 sec) si8_pmix_nosmear_mocubes.inp OK ( 3.66 sec) si8_pulay_mocubes.inp OK ( 4.27 sec) si7c_kerker_test4.inp OK ( 3.99 sec) si7c_kerker_test4_nopmix.inp OK ( 2.97 sec) si7c_pulay_gapw.inp OK ( 4.26 sec) si7c_broy_gapw.inp OK ( 5.29 sec) si7c_broy_gapw_a04_atomic.inp OK ( 6.62 sec) si7c_broy_gapw_a04_restart.inp OK ( 1.30 sec) si7c_broy_gapw_a04_nopmix.inp OK ( 7.48 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-5 (149 of 293) done in 114.20 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp OK ( 35.49 sec) H2O_mixed_periodic_cylindrical.inp OK ( 16.68 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ps-implicit-2-3 (150 of 293) done in 52.17 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-5-vib wat_freq.inp OK ( 0.29 sec) wat_freq_norot.inp OK ( 0.13 sec) wat_freq_freeze.inp OK ( 0.11 sec) wat_mode_sel.inp OK ( 0.11 sec) wat_mode_sel_range.inp OK ( 0.13 sec) wat_md_vib_init.inp OK ( 0.13 sec) ethene-vib-mode-sel-int.inp OK ( 0.50 sec) N3dye_geoopt.inp OK ( 28.73 sec) N3dye_vib_bfgs.inp OK ( 3.06 sec) N3dye_vib_bfgs2.inp OK ( 1.34 sec) N3dye_vib_inv_atoms.inp OK ( 1.41 sec) N3dye_vib_restart_vec3.inp OK ( 1.23 sec) N3dye_vib_restart_vec2.inp OK ( 0.31 sec) N3dye_vib_restart_vec.inp OK ( 1.13 sec) N3dye_vib_restart_vec4.inp OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-5-vib (151 of 293) done in 38.95 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp OK ( 17.15 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp OK ( 10.11 sec) CH3-BP-CAUCHY.inp OK ( 7.67 sec) CH3-BP-CAUCHY_OT_OFF.inp OK ( 9.64 sec) CH4-BP-MO_DIAG.inp OK ( 6.83 sec) CH4-BP-MO_NO_DIAG.inp OK ( 5.00 sec) CH4-BP-NONE.inp OK ( 4.67 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-admm-2 (152 of 293) done in 61.06 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp OK ( 3.44 sec) H2O-32-dftb-ls-8.inp OK ( 3.50 sec) H2O-32-dftb-trs4-dyn.inp OK ( 1.27 sec) H2_curvy-1.inp OK ( 2.43 sec) H2_curvy-2.inp OK ( 5.67 sec) H2_curvy-3.inp OK ( 2.61 sec) H2O-chebyshev-01.inp OK ( 5.15 sec) H2O-ewindow-01.inp OK ( 9.78 sec) H2O-dft-ecube.inp OK ( 9.17 sec) H2O-dipole.inp OK ( 4.50 sec) H2O-restart-write.inp OK ( 3.02 sec) H2O-restart-read.inp OK ( 1.51 sec) H2O-restart-read-curvy.inp OK ( 2.07 sec) H2O-curvy-prop.inp OK ( 4.48 sec) H2O-dftb-tc2-1.inp OK ( 0.81 sec) H2O-dftb-tc2-2.inp OK ( 0.82 sec) ch4_DIIS-TRS4.inp OK ( 1.13 sec) cho_DIIS-TRS4.inp OK ( 2.15 sec) C_TRS4.inp OK ( 34.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-dm-ls-scf-3 (153 of 293) done in 97.69 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-almo-1 almo-x.inp OK ( 9.23 sec) almo-guess.inp OK ( 10.54 sec) almo-scf.inp OK ( 8.59 sec) almo-d.inp OK ( 23.40 sec) almo-fullx.inp OK ( 5.32 sec) almo-fullx-then-scf.inp OK ( 7.04 sec) almo-then-wannier.inp OK ( 6.23 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-almo-1 (154 of 293) done in 70.36 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-admm-dm CH3-BP-McWeeny.inp OK ( 21.15 sec) CH3-BP-NONE_DM.inp OK ( 7.71 sec) CH3-BP-NONE_DM_OT_OFF.inp OK ( 8.95 sec) CH4-BP-NONE_DM.inp OK ( 7.23 sec) CH4-BP-NONE_DM_OT_OFF.inp OK ( 5.18 sec) 2H2O-BLOCKED-NONE_DM.inp OK ( 6.50 sec) H2+-BLOCKED-NONE_DM.inp OK ( 4.28 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-admm-dm (155 of 293) done in 61.00 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp OK ( 0.41 sec) UO2-2x2x2-coord-scaled-3.inp OK ( 0.25 sec) UO2-2x2x2-binary_restart-1.inp OK ( 0.52 sec) UO2-2x2x2-binary_restart-2.inp OK ( 0.57 sec) UO2-2x2x2-binary_restart-3.inp OK ( 0.66 sec) UO2-2x2x2-binary_restart-4.inp OK ( 0.63 sec) UO2-2x2x2-binary_restart-cs-1.inp OK ( 0.55 sec) UO2-2x2x2-binary_restart-cs-2.inp OK ( 0.53 sec) UO2-2x2x2-binary_restart-cs-3.inp OK ( 0.64 sec) UO2-2x2x2-binary_restart-cs-4.inp OK ( 0.76 sec) UO2-2x2x2-binary_restart-scaled-1.inp OK ( 0.60 sec) UO2-2x2x2-binary_restart-scaled-2.inp OK ( 0.55 sec) UO2-2x2x2-binary_restart-scaled-3.inp OK ( 0.57 sec) UO2-2x2x2-binary_restart-scaled-4.inp OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp OK ( 0.70 sec) UO2-switch2binary_restart-1.inp OK ( 0.58 sec) UO2-switch2binary_restart-2.inp OK ( 0.54 sec) UO2-switch2binary_restart-3.inp OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-5.inp OK ( 0.75 sec) UO2-2x2x2-binary_restart-cs-6.inp OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-7.inp OK ( 0.77 sec) UO2-2x2x2-binary_restart-cs-8.inp OK ( 0.98 sec) UO2-2x2x2-non-harm-cs.inp OK ( 1.22 sec) UO2-2x2x2-genpot_units.inp OK ( 0.60 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp OK ( 0.58 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp OK ( 0.70 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp OK ( 0.40 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp OK ( 0.86 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp OK ( 0.44 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp OK ( 0.74 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp OK ( 0.41 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp OK ( 0.75 sec) UO2-2x2x2-cascade-1.inp OK ( 1.87 sec) UO2-2x2x2-nocs2cs-nve-1.inp OK ( 0.43 sec) UO2-2x2x2-nocs2cs-nve-2.inp OK ( 0.63 sec) UO2-2x2x2-nocs2cs-nve-3.inp OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nvt-1.inp OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nvt-2.inp OK ( 0.55 sec) UO2-2x2x2-nocs2cs-nvt-3.inp OK ( 0.36 sec) UO2-2x2x2-nocs2cs-npt-1.inp OK ( 0.30 sec) UO2-2x2x2-nocs2cs-npt-2.inp OK ( 0.43 sec) UO2-2x2x2-nocs2cs-npt-3.inp OK ( 0.48 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp OK ( 0.49 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp OK ( 0.45 sec) UO2-2x2x2-geo_opt-bfgs.inp OK ( 0.88 sec) UO2-2x2x2-geo_opt-cg.inp OK ( 0.32 sec) UO2-2x2x2-geo_opt-lbfgs.inp OK ( 0.26 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp OK ( 1.70 sec) UO2-2x2x2-cs-geo_opt-cg.inp OK ( 0.40 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp OK ( 0.46 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 ( 0.92 sec) UO2-4x4x4-cs-fixd-nvt.inp OK ( 1.24 sec) UO2-4x4x4-cs-fixd-npt.inp OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-7-2 (156 of 293) done in 37.56 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-polar h2o_LRraman.inp OK ( 1.76 sec) h2o_LRraman_loc.inp OK ( 6.14 sec) h2o_LRraman_noort.inp OK ( 1.71 sec) H2O_md_polar.inp OK ( 16.04 sec) xTB_LRraman.inp OK ( 0.92 sec) xTB_LRraman_loc.inp OK ( 0.50 sec) h2o_LRraman_LRI.inp OK ( 3.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-polar (157 of 293) done in 30.36 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ot-2 N3-1.inp OK ( 2.70 sec) N3-2.inp OK ( 5.18 sec) N3-3.inp OK ( 3.38 sec) N3-4.inp OK ( 3.39 sec) N3-5.inp OK ( 4.58 sec) N3-6.inp OK ( 3.88 sec) N3-7.inp OK ( 3.40 sec) N3-8.inp OK ( 3.41 sec) N3-9.inp OK ( 1.85 sec) N3-10.inp OK ( 1.33 sec) H2O-sic-ad-1.inp OK ( 2.81 sec) H2O-sic-ad-2.inp OK ( 2.15 sec) H-1.inp OK ( 1.04 sec) H-2.inp OK ( 0.39 sec) H2O-1.inp OK ( 0.51 sec) H2O.inp OK ( 1.51 sec) H2O-dist-1.inp OK ( 2.24 sec) H2O-dist-2.inp OK ( 0.82 sec) H2O-dist-3.inp OK ( 0.78 sec) H2O-dist-4.inp OK ( 0.64 sec) H2O-dist-8.inp OK ( 1.06 sec) H2_trip.inp OK ( 1.43 sec) C-sic-1.inp OK ( 3.31 sec) C-sic-2.inp OK ( 1.28 sec) C_ot.inp OK ( 1.73 sec) C_fermi.inp OK ( 0.74 sec) Al_fermi.inp OK ( 4.65 sec) H2O-plan-2.inp OK ( 2.11 sec) H2O-plan-3.inp OK ( 2.83 sec) H2O-broy.inp OK ( 1.02 sec) H2O-dist-17.inp OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ot-2 (158 of 293) done in 66.65 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-sparsity Ar-ref-1.inp OK ( 4.21 sec) Ar-ref-2.inp OK ( 1.85 sec) Ar-ref-3.inp OK ( 6.46 sec) Ar-ref-4.inp OK ( 8.37 sec) Ar-ref-5.inp OK ( 4.19 sec) Ar-ref-6.inp OK ( 5.19 sec) Ar-ref-7.inp OK ( 5.21 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-sparsity (159 of 293) done in 35.48 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-nonortho graphite.inp OK ( 4.34 sec) graphite2.inp OK ( 1.40 sec) graphite3.inp OK ( 1.52 sec) graphite-stm.inp OK ( 20.23 sec) graphite-lumo.inp OK ( 12.02 sec) graph_b111.inp OK ( 17.08 sec) graph_b111_gapw.inp OK ( 18.62 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-nonortho (160 of 293) done in 75.21 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp OK ( 6.96 sec) si8_noort_broy_wc_jacobi_ene2.inp OK ( 6.12 sec) si8_noort_broy_wc_jacobi_ene1.inp OK ( 6.95 sec) si8_noort_broy_wc_direct_ene.inp OK ( 7.28 sec) si8_lsd_broy_stm.inp OK ( 7.94 sec) si8_lsd_broy_wc_ene.inp OK ( 6.50 sec) si8_lsd_broy_wc.inp OK ( 8.81 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-6-2 (161 of 293) done in 50.56 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp OK ( 8.41 sec) H2O-hybrid-b3lyp_shortcut.inp OK ( 2.66 sec) H2O-hybrid-pbe0_shortcut.inp OK ( 2.66 sec) Li-hybrid-rcam-b3lyp.inp OK ( 21.16 sec) Ne-hybrid-rcam-b3lyp.inp OK ( 5.14 sec) Li-hybrid-MCY3.inp OK ( 13.37 sec) Ne-hybrid-MCY3.inp OK ( 5.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hybrid-3 (162 of 293) done in 58.80 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/SE/regtest-4 4ring1.inp OK ( 8.31 sec) 4ring2.inp OK ( 4.23 sec) 5ring1.inp OK ( 9.18 sec) 5ring2.inp OK ( 3.99 sec) 5ring3.inp OK ( 8.81 sec) 6ring1.inp OK ( 22.03 sec) 6ring2.inp OK ( 14.61 sec) 6ring3.inp OK ( 9.67 sec) 6ring4.inp OK ( 5.66 sec) 6ring5.inp OK ( 5.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/SE/regtest-4 (163 of 293) done in 92.03 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-md-extrap extrap-1.inp OK ( 6.04 sec) extrap-2.inp OK ( 5.16 sec) extrap-3.inp OK ( 7.09 sec) extrap-4.inp OK ( 7.00 sec) extrap-5.inp OK ( 4.21 sec) extrap-6.inp OK ( 3.64 sec) extrap-7.inp OK ( 4.71 sec) extrap-8.inp OK ( 2.82 sec) extrap-9.inp OK ( 5.79 sec) extrap-10.inp OK ( 1.68 sec) extrap-1-far.inp OK ( 1.34 sec) extrap-2-far.inp OK ( 1.50 sec) extrap-3-far.inp OK ( 1.42 sec) extrap-4-far.inp OK ( 1.59 sec) extrap-5-far.inp OK ( 1.57 sec) extrap-6-far.inp OK ( 1.86 sec) extrap-7-far.inp OK ( 1.89 sec) extrap-8-far.inp OK ( 1.43 sec) extrap-9-far.inp OK ( 2.31 sec) extrap-10-far.inp OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-md-extrap (164 of 293) done in 64.65 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-almo-trustr BN-cg.inp OK ( 11.84 sec) FHchain-dogleg.inp OK ( 49.78 sec) water-ionic-md-cauchy.inp OK ( 7.24 sec) ice-block-diag-trustr.inp OK ( 18.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-almo-trustr (165 of 293) done in 87.19 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-2-2 H2O-meta_kinds.inp OK ( 8.06 sec) H2O-meta.inp OK ( 5.14 sec) H2O-meta_res0.inp OK ( 2.30 sec) H2O-meta_res1.inp OK ( 1.39 sec) H2O-meta_res2.inp OK ( 2.74 sec) H2O-meta_res3.inp OK ( 2.57 sec) H2O-tpss.inp OK ( 4.05 sec) H2O-tpss_new.inp OK ( 2.11 sec) farming.inp OK ( 3.31 sec) H2O-meta_coord.inp OK ( 6.46 sec) H2O-meta_coord_1.inp OK ( 3.19 sec) H2O-meta_coord_2.inp OK ( 3.46 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-2-2 (166 of 293) done in 44.76 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-3 silicon_cluster.inp OK ( 0.17 sec) silicon_cluster_2.inp OK ( 0.27 sec) silicon_cluster_3.inp OK ( 0.27 sec) silicon_cluster_4.inp OK ( 0.41 sec) silicon_cluster_5.inp OK ( 0.17 sec) silicon_cluster_6.inp OK ( 0.25 sec) al2o3.inp OK ( 0.83 sec) al2o3-res.inp OK ( 1.87 sec) nh3_4x6.inp OK ( 0.42 sec) nh3_4x6_npt.inp OK ( 0.41 sec) nh3_dist.inp OK ( 0.44 sec) nh3_dist_npt.inp OK ( 0.48 sec) cu_eam_0.inp OK ( 0.25 sec) cu_eam_1.inp OK ( 0.24 sec) cu_eam_2.inp OK ( 0.31 sec) cu_eam_3.inp OK ( 2.44 sec) NaCl.inp OK ( 0.65 sec) NaCl-H2O.inp OK ( 0.48 sec) water_2_TS.inp OK ( 4.05 sec) water_2_TS_CG.inp OK ( 9.12 sec) argon.inp OK ( 1.72 sec) 2d_pot.inp OK ( 0.08 sec) ace_ala_nme.inp OK ( 2.37 sec) ace_ala_nme-ambconn.inp OK ( 1.71 sec) ace_ala_nme-amber.inp OK ( 0.16 sec) agpt.inp OK ( 0.61 sec) flibe_nopol.inp OK ( 0.14 sec) fli_nopol_small1.inp OK ( 0.05 sec) fli_nopol_small2.inp OK ( 0.06 sec) fli_nopol_small3.inp OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-3 (167 of 293) done in 30.47 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-rtp-2 H2-emd_CN.inp OK ( 3.82 sec) H2-emd_EM.inp OK ( 3.50 sec) H2-emd_ETRS_PADE.inp OK ( 1.99 sec) H2-rtp_CN.inp OK ( 1.46 sec) H2-rtp_ETRS_PADE.inp OK ( 1.52 sec) H2-emd_restart.inp OK ( 2.02 sec) H2-emd_restart-1.inp OK ( 0.98 sec) H2-rtp_restart.inp OK ( 3.17 sec) H2-rtp_restart-1.inp OK ( 1.06 sec) H2-rtp-efield.inp OK ( 3.47 sec) H2-emd-efield.inp OK ( 4.82 sec) H2-emd-efield-ramp.inp OK ( 3.32 sec) H2-emd-efield-custom.inp OK ( 4.11 sec) H2-rtp_ETRS_ARNOLDI.inp OK ( 1.55 sec) H2-emd_ETRS_ARNOLDI.inp OK ( 15.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-rtp-2 (168 of 293) done in 51.85 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hfx-stress ch3-admm.inp OK ( 24.23 sec) ch3.inp OK ( 6.71 sec) ch4-admm.inp OK ( 12.23 sec) h2o.inp OK ( 3.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hfx-stress (169 of 293) done in 47.07 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp OK ( 1.32 sec) H2O-qmmm-gauss-14-geep-3.inp OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-4.inp OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-5.inp OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-6.inp OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-7.inp OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-8.inp OK ( 0.43 sec) H2O-qmmm-gauss-14-geep-9.inp OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-10.inp OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-11.inp OK ( 0.49 sec) H2O-qmmm-gauss-14-geep-12.inp OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-13.inp OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-14.inp OK ( 0.71 sec) H2O-qmmm-gauss-14-geep-15.inp OK ( 2.02 sec) H2O-qmmm-gauss-14-geep-16.inp OK ( 2.10 sec) H2O-qmmm-gauss-14-geep-17.inp OK ( 2.02 sec) H2O-qmmm-gauss-14-geep-18.inp OK ( 2.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/QS/regtest-2-erf (170 of 293) done in 15.87 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-dm-ls-scf-1 H2-big-1.inp OK ( 1.59 sec) H2-big-2.inp OK ( 1.21 sec) H2-big-3.inp OK ( 1.23 sec) H2-big-4.inp OK ( 1.16 sec) H2-big-5.inp OK ( 0.61 sec) H2-big-6.inp OK ( 0.39 sec) H2-big-7.inp OK ( 1.83 sec) H2-big-8.inp OK ( 1.84 sec) H2-big-9.inp OK ( 1.17 sec) H2-big-10.inp OK ( 4.20 sec) H2-big-11.inp OK ( 7.37 sec) H2-big-12.inp OK ( 1.30 sec) H2O-32-se-ls-2.inp OK ( 3.04 sec) H2-big-nimages.inp OK ( 1.43 sec) H2O-32-dftb-ls-2.inp OK ( 1.18 sec) H2O-32-dftb-ls-2-2.inp OK ( 3.22 sec) H2O-32-dftb-ls-3.inp OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-dm-ls-scf-1 (171 of 293) done in 34.20 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-sccs-1 H2O_sccs_td_fft.inp OK ( 8.28 sec) H2O_sccs_td_cd5_fg.inp OK ( 8.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-sccs-1 (172 of 293) done in 17.20 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/LIBTEST test_01.inp OK ( 5.32 sec) test_02.inp OK ( 0.87 sec) test_pw.inp OK ( 0.20 sec) test_pw_02.inp OK ( 0.06 sec) test_pw_03.inp OK ( 0.05 sec) test_pw_04.inp OK ( 21.03 sec) test_pw_05.inp OK ( 0.06 sec) test_cp_fm_gemm_01.inp OK ( 0.22 sec) test_cp_fm_gemm_02.inp OK ( 0.34 sec) eig.inp OK ( 0.06 sec) dbcsr_mm_blas.inp OK ( 5.22 sec) dbcsr_multistack.inp OK ( 1.10 sec) dbcsr_types.inp OK ( 0.34 sec) dbcsr_blocks_01.inp OK ( 14.61 sec) dbcsr_blocks_02.inp OK ( 10.54 sec) dbcsr_blocks_03.inp OK ( 3.10 sec) dbcsr_blocks_04.inp OK ( 5.62 sec) dbcsr_blocks_05.inp OK ( 6.15 sec) dbcsr_types_01.inp OK ( 8.80 sec) dbcsr_types_02.inp OK ( 0.30 sec) dbcsr_types_03.inp OK ( 0.28 sec) dbcsr_types_04.inp OK ( 0.26 sec) dbcsr_types_05.inp OK ( 0.28 sec) dbcsr_io_1.inp OK ( 0.10 sec) dbcsr_order_N.inp OK ( 2.96 sec) test_eri_mme_accuracy.inp OK ( 0.77 sec) test_eri_mme_accuracy_longrange.inp OK ( 0.95 sec) test_eri_mme_accuracy_yukawa.inp OK ( 0.65 sec) test_eri_mme_performance.inp OK ( 1.85 sec) test_minimax.inp OK ( 0.61 sec) test_shg_integrals_01.inp OK ( 1.86 sec) test_shg_integrals_02.inp OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/LIBTEST (173 of 293) done in 95.19 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp OK ( 9.62 sec) H2O_sccs_td_cd5_geo_opt.inp OK ( 11.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-sccs-3 (174 of 293) done in 20.68 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp OK ( 6.05 sec) CH_BeckeRoussel_R_1.0.inp OK ( 5.59 sec) H2O_BeckeRoussel_R_0.0.inp OK ( 3.99 sec) H2O_BeckeRoussel_R_1.0.inp OK ( 2.43 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp OK ( 1.15 sec) CH_LDA_HOLE_T_C_LR_1.0.inp OK ( 3.65 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp OK ( 1.60 sec) CH_PBE_HOLE_T_C_LR_1.0.inp OK ( 7.68 sec) CH_GV09_1.0.inp OK ( 12.09 sec) H2O_GV09_1.0.inp OK ( 18.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hole-funct (175 of 293) done in 62.34 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-tddfpt H2O_tddfpt-s-1.inp OK ( 6.42 sec) H2O_tddfpt-t-1.inp OK ( 2.07 sec) NO_tddfpt-s-1.inp OK ( 12.30 sec) NO_tddfpt-t-1.inp OK ( 10.23 sec) H2O_tddfpt-s-2.inp OK ( 3.38 sec) H2O_tddfpt-t-2.inp OK ( 3.28 sec) NO_tddfpt-t-2.inp OK ( 11.70 sec) H2O_tddfpt-s-3.inp OK ( 1.98 sec) H2O_tddfpt-t-3.inp OK ( 1.39 sec) NO_tddfpt-s-3.inp OK ( 3.05 sec) NO_tddfpt-t-3.inp OK ( 6.58 sec) H2O_tddfpt_NTO.inp OK ( 6.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-tddfpt (176 of 293) done in 68.74 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-bs cu2cl6_m1_std.inp OK ( 20.43 sec) cu2cl6_m3_std.inp OK ( 13.09 sec) cu2cl6_m1_clp6cud9.inp OK ( 13.95 sec) cu2cl6_m3_clp6cud9.inp OK ( 14.23 sec) o2.inp OK ( 19.41 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-bs (177 of 293) done in 81.10 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp OK ( 1.84 sec) C4H10-qmmm-gauss-1.inp OK ( 0.67 sec) C4H10-qmmm-gauss-2.inp OK ( 2.22 sec) C4H10-qmmm-gauss-3.inp OK ( 5.15 sec) C4H10-qmmm-gauss-4.inp OK ( 4.42 sec) C4H10-qmmm-gauss-5.inp OK ( 3.39 sec) C4H10-qmmm-gauss-6.inp OK ( 5.23 sec) C4H10-qmmm-gauss-7.inp OK ( 4.27 sec) C4H10-qmmm-gauss-9.inp OK ( 2.01 sec) C4H10-qmmm-gauss-10.inp OK ( 2.88 sec) C4H10-qmmm-gauss-11.inp OK ( 6.78 sec) C11H24-qmmm-gauss-0.inp OK ( 3.43 sec) sio2-qmmm-gauss-1.inp OK ( 2.52 sec) sio2-qmmm-gauss-2.inp OK ( 1.55 sec) sio2-qmmm-gauss-3.inp OK ( 1.00 sec) constr.inp OK ( 4.72 sec) C4H10-qmmm-gauss-12.inp OK ( 2.53 sec) constr_hb_mm.inp OK ( 2.87 sec) constr_hb_qm.inp OK ( 3.01 sec) water_3_dist.inp OK ( 2.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/QS/regtest-3 (178 of 293) done in 62.97 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-nmr-5 h2o-gapw-1.inp OK ( 8.53 sec) h2o-gapw-3.inp OK ( 4.86 sec) h2o-gapw-4.inp OK ( 5.91 sec) o2-gapw-uks-1.inp OK ( 32.71 sec) o2-gapw-uks-3.inp OK ( 30.74 sec) o2-gapw-uks-4.inp OK ( 14.60 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-nmr-5 (179 of 293) done in 97.34 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/ATOM/regtest-1 Ac.inp OK ( 0.29 sec) Ag.inp OK ( 0.36 sec) Al.inp OK ( 0.30 sec) Am.inp OK ( 0.40 sec) Ar.inp OK ( 0.24 sec) As.inp OK ( 0.45 sec) At.inp OK ( 0.09 sec) Au.inp OK ( 0.14 sec) Ba.inp OK ( 0.11 sec) Be.inp OK ( 0.08 sec) Bi.inp OK ( 0.54 sec) B.inp OK ( 0.25 sec) Bk.inp OK ( 0.25 sec) Br.inp OK ( 0.08 sec) Ca.inp OK ( 0.10 sec) Cd.inp OK ( 0.06 sec) Ce.inp OK ( 0.20 sec) Cf.inp OK ( 0.13 sec) C.inp OK ( 0.26 sec) Cl.inp OK ( 0.12 sec) Cm.inp OK ( 0.15 sec) Co.inp OK ( 0.25 sec) Cr.inp OK ( 0.25 sec) Cs.inp OK ( 0.36 sec) Cu.inp OK ( 0.40 sec) Dy.inp OK ( 0.33 sec) Er.inp OK ( 0.26 sec) Es.inp OK ( 0.06 sec) Eu.inp OK ( 0.26 sec) Fe.inp OK ( 0.07 sec) F.inp OK ( 0.09 sec) Fm.inp OK ( 0.23 sec) Fr.inp OK ( 0.28 sec) Ga.inp OK ( 0.12 sec) Gd.inp OK ( 0.23 sec) Ge.inp OK ( 0.52 sec) He.inp OK ( 0.07 sec) Hf.inp OK ( 0.15 sec) Hg.inp OK ( 0.56 sec) H.inp OK ( 0.06 sec) Ho.inp OK ( 0.29 sec) I.inp OK ( 0.05 sec) In.inp OK ( 0.30 sec) Ir.inp OK ( 0.40 sec) K.inp OK ( 0.07 sec) Kr.inp OK ( 0.12 sec) La.inp OK ( 0.12 sec) Li.inp OK ( 0.05 sec) Lr.inp OK ( 0.19 sec) Lu.inp OK ( 0.13 sec) Md.inp OK ( 0.18 sec) Mg.inp OK ( 0.07 sec) Mn.inp OK ( 0.22 sec) Mo.inp OK ( 0.10 sec) Na.inp OK ( 0.55 sec) Nb.inp OK ( 0.22 sec) Nd.inp OK ( 0.57 sec) Ne.inp OK ( 0.47 sec) Ni.inp OK ( 0.45 sec) N.inp OK ( 0.13 sec) No.inp OK ( 0.13 sec) Np.inp OK ( 0.13 sec) O.inp OK ( 0.12 sec) Os.inp OK ( 0.23 sec) Pa.inp OK ( 0.24 sec) Pb.inp OK ( 0.40 sec) Pd.inp OK ( 0.44 sec) P.inp OK ( 0.68 sec) Pm.inp OK ( 0.24 sec) Po.inp OK ( 0.24 sec) Pr.inp OK ( 0.18 sec) Pt.inp OK ( 0.15 sec) Pu.inp OK ( 0.45 sec) Ra.inp OK ( 0.12 sec) Rb.inp OK ( 0.39 sec) Re.inp OK ( 0.14 sec) Rh.inp OK ( 0.10 sec) Rn.inp OK ( 0.57 sec) Ru.inp OK ( 0.24 sec) Sb.inp OK ( 0.22 sec) Sc.inp OK ( 0.18 sec) Se.inp OK ( 0.29 sec) Si.inp OK ( 0.24 sec) S.inp OK ( 0.24 sec) Sm.inp OK ( 0.35 sec) Sn.inp OK ( 0.27 sec) Sr.inp OK ( 0.21 sec) Ta.inp OK ( 0.30 sec) Tb.inp OK ( 0.18 sec) Tc.inp OK ( 0.13 sec) Te.inp OK ( 0.28 sec) Th.inp OK ( 0.38 sec) Ti.inp OK ( 0.26 sec) Tl.inp OK ( 0.19 sec) Tm.inp OK ( 0.36 sec) U.inp OK ( 0.62 sec) V.inp OK ( 0.07 sec) W.inp OK ( 0.23 sec) Xe.inp OK ( 0.17 sec) Yb.inp OK ( 0.13 sec) Y.inp OK ( 0.11 sec) Zn.inp OK ( 0.11 sec) Zr.inp OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/ATOM/regtest-1 (180 of 293) done in 24.71 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp OK ( 10.99 sec) RI_laplace_MP2_CH3.inp OK ( 9.84 sec) RI_laplace_MP2_CH3_svd.inp OK ( 6.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ri-laplace-mp2 (181 of 293) done in 26.88 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp OK ( 1.20 sec) H2O-qmmm-gauss-14-geep-3.inp OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-4.inp OK ( 0.64 sec) H2O-qmmm-gauss-14-geep-5.inp OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-6.inp OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-7.inp OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-8.inp OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-9.inp OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-10.inp OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-11.inp OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-12.inp OK ( 0.50 sec) H2O-qmmm-gauss-14-geep-13.inp OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-14.inp OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-15.inp OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-16.inp OK ( 0.86 sec) H2O-qmmm-gauss-14-geep-17.inp OK ( 0.96 sec) H2O-qmmm-gauss-14-geep-18.inp OK ( 4.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/QS/regtest-2-swave (182 of 293) done in 13.55 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-1-3 TNF2.inp OK ( 1.49 sec) TNF2_OPLS.inp OK ( 1.75 sec) H+.inp OK ( 0.31 sec) ef.inp OK ( 0.06 sec) h2o-32-g3x3-mult.inp OK ( 0.45 sec) 1atom_multipole.inp OK ( 0.11 sec) multipole_charge.inp OK ( 0.08 sec) multipole_charge_check.inp OK ( 0.08 sec) multipole_charge2.inp OK ( 0.05 sec) multipole_charge3.inp OK ( 0.07 sec) multipole_charge_dipole.inp OK ( 0.04 sec) multipole_charge_quadrupole.inp OK ( 0.04 sec) multipole_dipole.inp OK ( 0.04 sec) multipole_dipole_quadrupole.inp OK ( 0.04 sec) multipole_quadrupole.inp OK ( 0.06 sec) multipole_zero.inp OK ( 0.06 sec) deca_ala_include.inp OK ( 1.86 sec) multipole_ch_dip.dbg_f.inp OK ( 0.98 sec) multipole_ch_dip.dbg_f_real.inp OK ( 1.17 sec) multipole_ch_dip.dbg_f_rec.inp OK ( 2.01 sec) multipole_ch_dip_qu.dbg_f.inp OK ( 0.58 sec) multipole_ch_qu.dbg_f.inp OK ( 0.61 sec) multipole_ch_qu.dbg_f_real.inp OK ( 2.21 sec) multipole_ch_qu.dbg_f_rec.inp OK ( 2.09 sec) multipole_charge.dbg_f.inp OK ( 0.22 sec) multipole_charge.dbg_f_real.inp OK ( 1.01 sec) multipole_charge.dbg_f_rec.inp OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-1-3 (183 of 293) done in 17.69 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/NNP/regtest-1 H2O-64_NNP_MD.inp OK ( 2.95 sec) H2O_C-NNP_MD.inp OK ( 0.31 sec) H2O-64_C-NNP_MD.inp OK ( 3.27 sec) H2O-64_C-NNP_MD-NpT-numeric.inp OK ( 17.40 sec) H2O-64_C-NNP_biased_MD.inp OK ( 3.64 sec) H2O-64_C-NNP_biased_MD_restart.inp OK ( 4.01 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/NNP/regtest-1 (184 of 293) done in 31.58 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-stress LiH-stress-lda-rks.inp OK ( 2.67 sec) LiH-stress-lda-uks.inp OK ( 7.11 sec) LiH-stress-pbe-rks.inp OK ( 3.46 sec) LiH-stress-pbe-uks.inp OK ( 6.49 sec) SiC-stress-pbe-nlcc.inp OK ( 3.71 sec) SiC-stress-tpss.inp OK ( 19.46 sec) LiH-stress-pbe-uks-vdW.inp OK ( 6.88 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-stress (185 of 293) done in 49.77 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-1-2 water_3.inp OK ( 1.16 sec) water_3_g3x3.inp OK ( 0.94 sec) water_3_dist.inp OK ( 0.96 sec) water32_hbonds_2.inp OK ( 0.96 sec) water_hbonds_dist.inp OK ( 0.96 sec) ethene.inp OK ( 1.03 sec) butane.inp OK ( 6.79 sec) deca_ala.inp OK ( 2.08 sec) deca_ala2.inp OK ( 0.38 sec) deca_ala2_xyz.inp OK ( 0.56 sec) deca_ala2_xyz_pdb.inp OK ( 0.35 sec) deca_ala3.inp OK ( 0.27 sec) deca_ala_reftraj.inp OK ( 0.29 sec) deca_ala4.inp OK ( 0.30 sec) deca_ala_reftraj2.inp OK ( 0.31 sec) deca_ala_reftraj3.inp OK ( 0.14 sec) deca_ala5.inp OK ( 0.28 sec) h2po4.inp OK ( 0.78 sec) multi_psf.inp OK ( 1.81 sec) multi_frag.inp OK ( 3.08 sec) multi_frag_check.inp OK ( 2.12 sec) deca_ala_intern.inp OK ( 0.16 sec) water_intern.inp OK ( 0.09 sec) argon_msst.inp OK ( 0.20 sec) argon_msst_damped.inp OK ( 0.20 sec) h2.inp OK ( 0.09 sec) h2_parse.inp OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-1-2 (186 of 293) done in 26.37 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-cdft-4-3 HeH-noconstraint.inp OK ( 3.30 sec) HeH-cdft-newton-fd1.inp OK ( 9.01 sec) HeH-cdft-md-newton-1-1.inp OK ( 10.81 sec) HeH-cdft-md-broyden-5-1.inp OK ( 15.83 sec) HeH-cdft-md-broyden-5-5.inp OK ( 5.88 sec) HeH-mixed-cdft-md-newton-1-1.inp OK ( 6.25 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-cdft-4-3 (187 of 293) done in 51.08 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-cdft-3 HeH-noconstraint.inp OK ( 3.18 sec) HeH-cdft-state-1.inp OK ( 4.78 sec) HeH-cdft-state-2.inp OK ( 11.15 sec) HeH-mixed-cdft-1.inp OK ( 1.70 sec) HeH-mixed-cdft-2.inp OK ( 1.57 sec) HeH-mixed-cdft-3.inp OK ( 1.80 sec) HeH-mixed-cdft-11.inp OK ( 1.75 sec) HeH-mixed-cdft-4.inp OK ( 1.54 sec) HeH-mixed-cdft-5.inp OK ( 0.84 sec) HeH-mixed-cdft-6.inp OK ( 2.83 sec) HeH-mixed-cdft-7.inp OK ( 2.65 sec) HeH-mixed-cdft-12.inp OK ( 0.68 sec) HeH-mixed-cdft-8.inp OK ( 0.96 sec) HeH-mixed-cdft-9.inp OK ( 0.98 sec) HeH-mixed-cdft-10.inp OK ( 4.80 sec) HeH-mixed-cdft-13.inp OK ( 1.08 sec) HeH-mixed-cdft-14.inp OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-cdft-3 (188 of 293) done in 43.83 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-4 acn.inp OK ( 1.56 sec) nh3-meta-1.inp OK ( 1.61 sec) nh3-meta-ref.inp OK ( 0.29 sec) nh3-meta-ref2.inp OK ( 0.10 sec) nh3-meta-2.inp OK ( 2.04 sec) ethene_colv0.inp OK ( 1.78 sec) ethene_colv1.inp OK ( 3.20 sec) ethene_colv1_npt.inp OK ( 3.18 sec) ethene_colv2.inp OK ( 3.17 sec) ethene_colv2_npt.inp OK ( 3.84 sec) H2O-32_SPME_fp.inp OK ( 4.23 sec) H2O-restraint.inp OK ( 0.28 sec) ethene-restraint.inp OK ( 0.46 sec) ethene-restraint2.inp OK ( 0.51 sec) ethene-no-restraint.inp OK ( 0.33 sec) ethene-ck-restraint.inp OK ( 0.34 sec) H2O-restraint_3x3.inp OK ( 0.12 sec) nh3-restraint4x6.inp OK ( 0.33 sec) nh3-restraint-fixd.inp OK ( 0.35 sec) loop.inp OK ( 0.38 sec) pentadiene.inp OK ( 0.19 sec) cyhex.inp OK ( 0.22 sec) cycbut.inp OK ( 0.27 sec) H2O-1.inp OK ( 0.58 sec) H2O-2-mul0.inp OK ( 0.23 sec) H2O-2-ovwr.inp OK ( 0.20 sec) H2O-2-multi.inp OK ( 0.25 sec) H2O-2-multi-pw.inp OK ( 0.27 sec) h2o2_amber.inp OK ( 0.12 sec) gly_amber.inp OK ( 0.17 sec) mol_amber.inp OK ( 0.12 sec) acn_respa.inp OK ( 1.06 sec) nh3-restraint-fixd-2.inp OK ( 0.27 sec) nh3_wat-restraint-fixd-3.inp OK ( 1.27 sec) nh3_wat-restraint-fixd-4.inp OK ( 0.33 sec) nh3_bfgs.inp OK ( 0.30 sec) nh3_bfgs_r.inp OK ( 0.28 sec) ethene_colv1_growth.inp OK ( 0.77 sec) ethene_colv1_growth_lim.inp OK ( 1.23 sec) H2O-restraint_2.inp OK ( 0.30 sec) H2O-restraint_2r.inp OK ( 0.29 sec) nh3-meta-walks_1.inp OK ( 1.17 sec) nh3-meta-walks_2.inp OK ( 1.29 sec) nh3-meta-walks_1r.inp OK ( 1.25 sec) nh3-meta-walks_2r.inp OK ( 1.02 sec) H2O-meta-combine.inp OK ( 0.30 sec) lewis.inp OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-4 (189 of 293) done in 42.76 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp OK ( 2.93 sec) Cu-H2-qmmm-image-1-gpw.inp OK ( 2.63 sec) Cu-H2-qmmm-image-2.inp OK ( 3.03 sec) Cu-H2-qmmm-image-3.inp OK ( 4.14 sec) Cu-H2-qmmm-image-4.inp OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/QS/regtest-image (190 of 293) done in 14.36 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-7 si8_pmix_otdiag.inp OK ( 10.29 sec) si8_broy_kry.inp OK ( 8.24 sec) si8_broy_kry_r.inp OK ( 33.83 sec) H2O-meta-mindisp.inp OK ( 7.38 sec) H2O-meta-mindisp2.inp OK ( 6.76 sec) si8_broy_lsd.inp OK ( 6.42 sec) md-01.inp OK ( 6.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-7 (191 of 293) done in 79.11 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-6-4 c8_kerker_gapw.inp OK ( 2.14 sec) c8_broy.inp OK ( 2.16 sec) c8_broy_gop.inp OK ( 7.79 sec) c8_broy_gapw.inp OK ( 2.50 sec) c8_broy_gapw_gop.inp OK ( 4.75 sec) Ne_nlcc_md.inp OK ( 6.29 sec) c8_broy_elpa.inp OK ( 1.90 sec) Ne_GAPW_nlcc_md.inp OK ( 3.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-6-4 (192 of 293) done in 31.42 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-4 H2O_NO_HFX.inp OK ( 11.13 sec) H2O_ADMM_MP2.inp OK ( 22.68 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-4 (193 of 293) done in 33.80 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-2 H2O-32_ewald.inp OK ( 0.24 sec) H2O-32_PME.inp OK ( 0.60 sec) H2O-32_SPME.inp OK ( 0.45 sec) H2O-32_SPME_avg2.inp OK ( 0.21 sec) H2O-32_SPME_res_1.inp OK ( 0.17 sec) H2O-32_SPME_res_2.inp OK ( 0.18 sec) H2O-32_SPME_res_3.inp OK ( 0.20 sec) H2O-32_SPME_res_4.inp OK ( 0.23 sec) H2O-32_NPT.inp OK ( 0.33 sec) H2O-32_NPT_res_1.inp OK ( 0.22 sec) H2O-32_NPT_res_2.inp OK ( 0.36 sec) H2O-32_NPT_res_3.inp OK ( 0.17 sec) H2O-32_NPT_res_4.inp OK ( 0.17 sec) H2O-32_NPT_res_5.inp OK ( 0.44 sec) water_IPBV.inp OK ( 0.74 sec) water_IPBV_flex.inp OK ( 0.79 sec) sod.inp OK ( 0.25 sec) sod2.inp OK ( 0.23 sec) H2O-32_SPME_fixed.inp OK ( 1.03 sec) H2O-32_SPME_fixed_mol.inp OK ( 1.20 sec) nacl_wat.inp OK ( 1.99 sec) H2O-ST_debug.inp OK ( 2.15 sec) H2O-32_SPME_fixed_clv.inp OK ( 1.02 sec) H2O-32_SPME_fixed_cross_clv.inp OK ( 0.97 sec) H2O_cs_intra_debug.inp OK ( 3.27 sec) H2O_cs_intra_debug.inp OK ( 3.06 sec) H2O_cs_intra_geo_opt.inp OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-2 (194 of 293) done in 21.60 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp OK ( 7.05 sec) H2O-VIB-MS-INT-2.inp OK ( 3.49 sec) vib-mixed.inp OK ( 7.89 sec) dip-mixed.inp OK ( 1.23 sec) vib-int-mixed.inp OK ( 18.88 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ot-1-vib (195 of 293) done in 38.54 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp OK ( 25.63 sec) RI_laplace_cubic_MP2_CH3.inp OK ( 16.43 sec) RI_laplace_cubic_MP2_CH3_svd.inp OK ( 7.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ri-laplace-mp2-cubic (196 of 293) done in 49.39 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-2 Ne2.inp OK ( 19.31 sec) H2O-02.inp OK ( 10.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-2 (197 of 293) done in 30.22 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp OK ( 5.20 sec) C11H24-qmmmgapw-gauss-0.inp OK ( 3.13 sec) H2O-qmmm-gapw-fdbg.inp OK ( 11.32 sec) H2O-qmmm-hfx.inp OK ( 5.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/QS/regtest-gapw (198 of 293) done in 25.38 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-3 H2O-03.inp OK ( 9.91 sec) CH3_GPW.inp OK ( 12.52 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-3 (199 of 293) done in 22.43 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp OK ( 3.73 sec) CH3-hybrid-b3lyp-lsd-g03.inp OK ( 5.37 sec) CH3-hybrid-handh-lsd.inp OK ( 2.87 sec) CH3-hybrid-handhlyp-lsd.inp OK ( 2.79 sec) CH3-hybrid-pbe0-lsd.inp OK ( 2.99 sec) NE-hybrid-HSE03-lda.inp OK ( 2.85 sec) NE-hybrid-HSE06-lda.inp OK ( 2.52 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hybrid-2 (200 of 293) done in 23.13 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-cdft-4-2 HeH-noconstraint.inp OK ( 2.46 sec) HeH-cdft-newton-fd1backward.inp OK ( 1.83 sec) HeH-cdft-newton-fd2.inp OK ( 2.20 sec) HeH-cdft-newton-fd1central.inp OK ( 2.17 sec) HeH-cdft-newton-ls-fd2backward.inp OK ( 4.87 sec) HeH-cdft-newton-fd1backward-restjacobian.inp OK ( 1.14 sec) HeH-cdft-newton-contls-fd2backward.inp OK ( 10.23 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-cdft-4-2 (201 of 293) done in 24.90 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp OK ( 7.07 sec) CH3_B2PLYP_allelec.inp OK ( 16.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-double-hybrid-3 (202 of 293) done in 23.65 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/DFTB/regtest-nonscc ch2o-1.inp OK ( 0.88 sec) ch2o-2.inp OK ( 0.96 sec) ch2o-3.inp OK ( 0.29 sec) ch2o-r.inp OK ( 0.33 sec) h2-1.inp OK ( 0.41 sec) h2-2.inp OK ( 0.18 sec) h2-3.inp OK ( 0.17 sec) h2-4.inp OK ( 0.32 sec) h2o-32_1.inp OK ( 2.35 sec) h2o-32_2.inp OK ( 0.74 sec) h2o-32_3.inp OK ( 0.72 sec) h2o-32_4.inp OK ( 3.70 sec) MoS.inp OK ( 0.80 sec) n2.inp OK ( 7.00 sec) s2.inp OK ( 1.18 sec) ch2o_atprop.inp OK ( 0.25 sec) MoS_atprop.inp OK ( 0.36 sec) h2o-32_atprop.inp OK ( 1.44 sec) co2_1.inp OK ( 1.30 sec) co2_2.inp OK ( 0.30 sec) co2_3.inp OK ( 0.33 sec) si_kp1.inp OK ( 1.03 sec) si_kp2.inp OK ( 6.41 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/DFTB/regtest-nonscc (203 of 293) done in 31.43 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-chi-1 H2O-chi-gpw-1.inp OK ( 8.47 sec) H2O-chi-gpw-2.inp OK ( 4.98 sec) O2-uks-chi-gpw-1.inp OK ( 15.50 sec) O2-uks-chi-gpw-2.inp OK ( 26.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-chi-1 (204 of 293) done in 55.01 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-dft-filtermat Si_bulk8.inp OK ( 10.05 sec) Si_bulk8-2.inp OK ( 6.71 sec) Si_bulk8-3.inp OK ( 6.24 sec) Si_bulk8-4.inp OK ( 6.17 sec) Si_bulk8-5.inp OK ( 7.21 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-dft-filtermat (205 of 293) done in 36.38 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp OK ( 2.00 sec) ace_ala_nme_pm6_01.inp OK ( 2.89 sec) ace_ala_nme_pm6_02.inp OK ( 3.30 sec) ace_ala_nme_pm6_03.inp OK ( 4.14 sec) ace_ala_nme_pm6_04.inp OK ( 19.66 sec) ace_ala_nme_pm6_05.inp OK ( 2.33 sec) ace_ala_nme_pm6_06.inp OK ( 6.26 sec) ace_ala_nme_pm6_07.inp OK ( 4.11 sec) ace_ala_nme_pm6_08.inp OK ( 3.54 sec) ace_ala_nme_pm6_09.inp OK ( 4.11 sec) ace_ala_nme_pm6_10.inp OK ( 2.80 sec) ace_ala_nme_pm6_11.inp OK ( 3.87 sec) ace_ala_nme_pm6_12.inp OK ( 3.09 sec) H2O-32-dftb-trs4.inp OK ( 1.11 sec) H2O-32-dftb-ls-5.inp OK ( 2.14 sec) H2O-32-dftb-ls-6.inp OK ( 2.11 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-dm-ls-scf-2 (206 of 293) done in 67.47 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/ATOM/regtest-2 H.inp OK ( 0.30 sec) He_1.inp OK ( 0.07 sec) He_2.inp OK ( 0.08 sec) He_3.inp OK ( 0.08 sec) He_5.inp OK ( 0.07 sec) F_1.inp OK ( 0.14 sec) F_2.inp OK ( 0.11 sec) F_3.inp OK ( 0.10 sec) F_4.inp OK ( 0.09 sec) F_5.inp OK ( 0.09 sec) U.inp OK ( 5.93 sec) Ru.inp OK ( 2.10 sec) Ru_basis.inp OK ( 0.08 sec) Ru_conf.inp OK ( 4.21 sec) atom_1.inp OK ( 0.07 sec) atom_2.inp OK ( 0.07 sec) atom_3.inp OK ( 0.08 sec) atom_4.inp OK ( 0.09 sec) atom_5.inp OK ( 0.07 sec) atom_c1.inp OK ( 0.05 sec) atom_c2.inp OK ( 0.05 sec) atom_c3.inp OK ( 0.05 sec) atom_c4.inp OK ( 0.05 sec) atom_c5.inp OK ( 0.05 sec) slater_0.inp OK ( 0.04 sec) slater_1.inp OK ( 0.04 sec) slater_2.inp OK ( 0.25 sec) slater_3.inp OK ( 0.04 sec) slater_4.inp OK ( 0.06 sec) slater_5.inp OK ( 0.06 sec) slater_6.inp OK ( 0.15 sec) slater_7.inp OK ( 1.32 sec) slater_8.inp OK ( 0.11 sec) slater_9.inp OK ( 0.23 sec) slater_10.inp OK ( 0.03 sec) Hg.inp OK ( 2.66 sec) C.inp OK ( 0.20 sec) C_ADMM.inp OK ( 0.19 sec) C_tpss.inp OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/ATOM/regtest-2 (207 of 293) done in 19.75 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-kp-3 cc1.inp OK ( 18.74 sec) bn1.inp OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-kp-3 (208 of 293) done in 19.51 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/NEB/regtest-4 NEB-MIXED.inp OK ( 2.40 sec) 2gly_IT-NEB-CV.inp OK ( 12.08 sec) 2gly_IT-NEB-CV-res.inp OK ( 3.74 sec) UO2-2x2x2-CI-NEB-core-shell.inp OK ( 6.98 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp OK ( 4.55 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/NEB/regtest-4 (209 of 293) done in 29.75 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/SE/regtest-3-3 wfn_ex1.inp OK ( 12.04 sec) wfn_ex2.inp OK ( 6.97 sec) wfn_ex3.inp OK ( 9.51 sec) wfn_ex4.inp OK ( 6.16 sec) H2O-4.inp OK ( 9.31 sec) LiH.inp OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/SE/regtest-3-3 (210 of 293) done in 45.68 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/xTB/regtest-4 H2O-32-xtb-ls-1.inp OK ( 4.48 sec) H2O-32-xtb-ls-2.inp OK ( 1.64 sec) H2O-32-xtb-ls-3.inp OK ( 1.84 sec) H2O-32-xtb-ls-4.inp OK ( 3.16 sec) H2O-32-xtb-ls-5.inp OK ( 1.17 sec) H2O-32-xtb-ls-6.inp OK ( 1.59 sec) H2O-32-xtb-ls-7.inp OK ( 1.09 sec) H2O-32-xtb-ls-8.inp OK ( 1.08 sec) H2O-xtb-tc2-1.inp OK ( 0.77 sec) H2O-xtb-tc2-2.inp OK ( 0.96 sec) H2O-32-xtb-trs4.inp OK ( 0.71 sec) H2O-32-xtb-trs4-dyn.inp OK ( 0.81 sec) h2o_vib.inp OK ( 2.72 sec) tmol.inp OK ( 5.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/xTB/regtest-4 (211 of 293) done in 27.81 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp OK ( 10.70 sec) dftd2_t1.inp OK ( 0.58 sec) dftd2_t2.inp OK ( 0.50 sec) dftd2_t3.inp OK ( 0.59 sec) dftd2_t4.inp OK ( 2.01 sec) dftd3_t1.inp OK ( 0.52 sec) dftd3_t2.inp OK ( 0.38 sec) dftd3_t3.inp OK ( 0.49 sec) dftd3src1.inp OK ( 2.58 sec) dftd3src2.inp OK ( 10.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-dft-vdw-corr-1 (212 of 293) done in 29.23 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gw-ic-model IC_no_wf_update.inp OK ( 19.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gw-ic-model (213 of 293) done in 19.87 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-epr-2 NO2-EPR-1.inp OK ( 21.80 sec) NO2-EPR-2.inp OK ( 3.81 sec) NO2-EPR-3.inp OK ( 7.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-epr-2 (214 of 293) done in 33.31 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/xTB/regtest wdim_scc.inp OK ( 1.18 sec) wdim_nonscc.inp OK ( 0.37 sec) wdimmc_scc.inp OK ( 0.31 sec) wdimmc_nonscc.inp OK ( 0.31 sec) epc_1.inp OK ( 0.29 sec) epc_2.inp OK ( 0.29 sec) epc_3.inp OK ( 0.29 sec) epc_4.inp OK ( 0.34 sec) fdeb_1.inp OK ( 2.32 sec) fdeb_2.inp OK ( 2.61 sec) fdeb_3.inp OK ( 2.67 sec) fdeb_4.inp OK ( 3.11 sec) fdeb_5.inp OK ( 2.82 sec) fdeb_6.inp OK ( 3.98 sec) fdeb_7.inp OK ( 4.49 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/xTB/regtest (215 of 293) done in 25.37 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp OK ( 10.83 sec) H2O_B2PLYP.inp OK ( 5.66 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-double-hybrid-1 (216 of 293) done in 16.49 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-meta H2O-IP-meta.inp OK ( 21.54 sec) acid_water_meta.inp OK ( 10.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-meta (217 of 293) done in 31.83 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-9 nlcc-mix.inp OK ( 11.66 sec) C2H4_GRRM.inp OK ( 2.94 sec) h2o_GRRM.inp OK ( 4.50 sec) C2H4_frozen_GRRM.inp OK ( 0.58 sec) h2o_frozen_GRRM.inp OK ( 2.78 sec) C2H4_SCINE.inp OK ( 0.60 sec) h2o_SCINE.inp OK ( 5.79 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-9 (218 of 293) done in 28.85 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-nlmo pipek_C6H6.inp OK ( 15.43 sec) Si-nlmos.inp OK ( 9.75 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-nlmo (219 of 293) done in 25.18 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-8 G87.inp OK ( 2.94 sec) G87_2.inp OK ( 2.76 sec) G96.inp OK ( 2.60 sec) G96_ei_scale.inp OK ( 3.67 sec) water.inp OK ( 1.27 sec) water_vel.inp OK ( 1.21 sec) water_2.inp OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-8 (220 of 293) done in 16.22 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/QS/regtest-4 crys_per_qmmm.inp OK ( 2.17 sec) crys_per_qmmm_anal.inp OK ( 1.74 sec) crys_per_qmmm_spln.inp OK ( 1.89 sec) crys_per_qmmm_none.inp OK ( 1.01 sec) acn-qmmm-re.inp OK ( 3.40 sec) acn-conn-1.inp OK ( 14.03 sec) wat_nacl.inp OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/QS/regtest-4 (221 of 293) done in 26.95 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-cdft-4-1 HeH-noconstraint.inp OK ( 2.20 sec) HeH-cdft-secant.inp OK ( 2.77 sec) HeH-cdft-broyden-bt1.inp OK ( 5.09 sec) HeH-cdft-broyden-bt2.inp OK ( 3.78 sec) HeH-cdft-broyden-bt1explicit.inp OK ( 2.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-cdft-4-1 (222 of 293) done in 16.71 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-10 ar3_angvel_zero_000.inp OK ( 0.34 sec) ar3_angvel_zero_001.inp OK ( 0.19 sec) ar3_angvel_zero_002.inp OK ( 0.17 sec) water_2_angvel_zero_000.inp OK ( 0.18 sec) water_2_angvel_zero_001.inp OK ( 0.22 sec) water_2_angvel_zero_002.inp OK ( 0.22 sec) nh3-meta-0.inp OK ( 1.60 sec) nh3-meta-1.inp OK ( 0.86 sec) nh3-meta-2.inp OK ( 1.13 sec) nh3-meta-3.inp OK ( 1.08 sec) nh3-meta-4.inp OK ( 3.02 sec) c60_pl_pl_angl1_restr.inp OK ( 1.18 sec) c60_pl_pl_angl2_restr.inp OK ( 1.10 sec) c60_meta_lagr.inp OK ( 0.18 sec) 2gly_mtd_rp_dp_rmsd.inp OK ( 0.75 sec) 2gly_mtd_rprmsd.inp OK ( 0.68 sec) 2gly_mtd_dprmsd.inp OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-10 (223 of 293) done in 13.57 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-1 H2O-01.inp OK ( 7.77 sec) Li.inp OK ( 10.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mp2-1 (224 of 293) done in 18.66 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp OK ( 13.45 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-sccs-2 (225 of 293) done in 13.45 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-sym-4 c_32_austerite.inp OK ( 0.16 sec) c_32_B6Cu.inp OK ( 0.08 sec) c_32_BaHg11.inp OK ( 0.13 sec) c_32_bcc.inp OK ( 0.10 sec) c_32_bcristobalite.inp OK ( 0.24 sec) c_32_Ca33Ge.inp OK ( 0.15 sec) c_32_Ca7Ge.inp OK ( 0.26 sec) c_32_causterite.inp OK ( 0.12 sec) c_32_cferrite.inp OK ( 0.62 sec) c_32_Cr23C6.inp OK ( 0.36 sec) c_32_Cr3Si.inp OK ( 0.10 sec) c_32_CsCl.inp OK ( 0.08 sec) c_32_Cu2Mg.inp OK ( 0.21 sec) c_32_Cu3Au.inp OK ( 0.09 sec) c_32_diamond.inp OK ( 0.16 sec) c_32_F3W3C.inp OK ( 0.24 sec) c_32_fcc.inp OK ( 0.10 sec) c_32_ferrite.inp OK ( 0.11 sec) c_32_fluorite.inp OK ( 0.19 sec) c_32_Ga4Ni3.inp OK ( 0.13 sec) c_32_hausterite.inp OK ( 0.10 sec) c_32_Heusler.inp OK ( 0.32 sec) c_32_hferrite16.inp OK ( 0.13 sec) c_32_hferrite54.inp OK ( 0.14 sec) c_32_La2O3.inp OK ( 0.12 sec) c_32_NaCl.inp OK ( 0.17 sec) c_32_NbO.inp OK ( 0.06 sec) c_32_NiTi2.inp OK ( 0.20 sec) c_32_Pt3O4.inp OK ( 0.11 sec) c_32_Sb2Tl7.inp OK ( 0.15 sec) c_32_Si34.inp OK ( 0.21 sec) c_32_Si46.inp OK ( 0.13 sec) c_32_spinel.inp OK ( 0.22 sec) c_32_UB12.inp OK ( 0.19 sec) c_3_Te.inp OK ( 0.05 sec) c_4_PbZrO3.inp OK ( 0.06 sec) c_5_AgAuTe4.inp OK ( 0.06 sec) c_5_AlCl3.inp OK ( 0.07 sec) c_5_AsCu3S4.inp OK ( 0.11 sec) c_5_aSe.inp OK ( 0.12 sec) c_5_AsGa.inp OK ( 0.09 sec) c_5_AsK3S4.inp OK ( 0.09 sec) c_5_Au5Mn2.inp OK ( 0.06 sec) c_5_AuTe2.inp OK ( 0.07 sec) c_5_B2Pd5.inp OK ( 0.08 sec) c_5_bSe.inp OK ( 0.07 sec) c_5_CdTe.inp OK ( 0.06 sec) c_5_CeNiC2.inp OK ( 0.08 sec) c_5_CuO.inp OK ( 0.07 sec) c_5_FeCaSi2O6.inp OK ( 0.08 sec) c_5_GeS2.inp OK ( 0.08 sec) c_5_HgBr2.inp OK ( 0.06 sec) c_5_KClO3.inp OK ( 0.06 sec) c_5_NiTi.inp OK ( 0.08 sec) c_5_O2.inp OK ( 0.07 sec) c_5_P84.inp OK ( 0.24 sec) c_5_PdSn2.inp OK ( 0.10 sec) c_5_Pu.inp OK ( 0.08 sec) c_5_ZrO2.inp OK ( 0.08 sec) c_7_AgZn.inp OK ( 0.07 sec) c_7_BiI3.inp OK ( 0.07 sec) c_7_cubane.inp OK ( 0.10 sec) c_7_FeTiO3.inp OK ( 0.07 sec) c_7_PdAl.inp OK ( 0.10 sec) c_8_AlF3.inp OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-sym-4 (226 of 293) done in 8.44 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp OK ( 2.68 sec) nh3_g4x6_excl_qm.inp OK ( 2.41 sec) water_colv_excl_mm.inp OK ( 1.58 sec) water_colv_excl_qm.inp OK ( 1.41 sec) water_fixd_excl_mm.inp OK ( 0.93 sec) water_fixd_excl_qm.inp OK ( 2.07 sec) water_g3x3_excl_mm.inp OK ( 0.97 sec) water_g3x3_excl_qm.inp OK ( 1.78 sec) Si_tersoff_qmmm.inp OK ( 21.63 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/SE/regtest_2 (227 of 293) done in 35.46 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp OK ( 5.78 sec) si8_lsd_broy_wc_list.inp OK ( 5.69 sec) si8_lsd_broy_wc_list_rst.inp OK ( 3.78 sec) si8_lsd_broy_fm0.2.inp OK ( 3.69 sec) c8_kerker.inp OK ( 1.39 sec) c8_pmix.inp OK ( 1.11 sec) c8_pmix_gapw.inp OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-6-3 (228 of 293) done in 23.02 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/DFTB/regtest wdim_scc.inp OK ( 1.06 sec) wdim_nonscc.inp OK ( 0.30 sec) wdimmc_scc.inp OK ( 0.29 sec) wdimmc_nonscc.inp OK ( 0.25 sec) epc_1.inp OK ( 0.32 sec) epc_2.inp OK ( 0.38 sec) epc_3.inp OK ( 0.39 sec) epc_4.inp OK ( 0.29 sec) fdeb_1.inp OK ( 2.65 sec) fdeb_2.inp OK ( 4.47 sec) fdeb_3.inp OK ( 4.77 sec) fdeb_4.inp OK ( 5.62 sec) fdeb_5.inp OK ( 4.77 sec) fdeb_6.inp OK ( 6.33 sec) fdeb_7.inp OK ( 6.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/DFTB/regtest (229 of 293) done in 38.80 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-md-lgvregion langevin_regions-1.inp OK ( 6.24 sec) langevin_regions-2.inp OK ( 2.05 sec) langevin_regions-3.inp OK ( 2.18 sec) langevin_regions-4.inp OK ( 2.13 sec) langevin_regions-5.inp OK ( 6.72 sec) langevin_regions-6.inp OK ( 3.11 sec) langevin_regions-7.inp OK ( 3.35 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-md-lgvregion (230 of 293) done in 25.78 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hirshfeld htest_1.inp OK ( 2.04 sec) htest_2.inp OK ( 0.91 sec) htest_3.inp OK ( 1.01 sec) htest_4.inp OK ( 1.20 sec) htest_5.inp OK ( 0.88 sec) htest_6.inp OK ( 0.82 sec) htest_7.inp OK ( 1.06 sec) htest_8.inp OK ( 1.03 sec) htest_9.inp OK ( 1.03 sec) hlsd_1.inp OK ( 2.30 sec) hlsd_2.inp OK ( 1.99 sec) hlsd_3.inp OK ( 1.70 sec) hlsd_4.inp OK ( 1.19 sec) hlsd_5.inp OK ( 1.33 sec) hlsd_6.inp OK ( 1.32 sec) hlsd_7.inp OK ( 1.61 sec) hlsd_8.inp OK ( 1.59 sec) hlsd_9.inp OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hirshfeld (231 of 293) done in 24.51 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-2-1 H2-vib.inp OK ( 4.54 sec) H2-vib_tc.inp OK ( 4.30 sec) H2O-2.inp OK ( 3.84 sec) H2O-3.inp OK ( 1.76 sec) H2O-4.inp OK ( 1.66 sec) ZrO.inp OK ( 2.41 sec) Ar-12.inp OK ( 0.94 sec) Ar-13.inp OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gpw-2-1 (232 of 293) done in 20.45 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-cdft-1 water-noconstraint.inp OK ( 4.95 sec) water-cdft-1.inp OK ( 1.01 sec) water-cdft-2.inp OK ( 0.67 sec) water-cdft-3.inp OK ( 0.67 sec) water-cdft-4.inp OK ( 0.69 sec) water-cdft-5.inp OK ( 0.66 sec) water-cdft-6.inp OK ( 0.62 sec) water-cdft-9.inp OK ( 7.78 sec) water-cdft-7.inp OK ( 0.58 sec) water-cdft-8.inp OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-cdft-1 (233 of 293) done in 18.33 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-almo-eda almo-eda-x.inp OK ( 22.85 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-almo-eda (234 of 293) done in 22.85 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp OK ( 1.59 sec) H2O-dft-ls-NEWTONSCHULZ.inp OK ( 0.71 sec) H2O-dft-ls-PROOT3.inp OK ( 0.67 sec) H2O-dft-ls-PROOT4.inp OK ( 0.58 sec) H2O-dft-ls-PROOT5.inp OK ( 0.84 sec) H2O-dft-ls-NEWTONSCHULZ3.inp OK ( 0.64 sec) H2O-dft-ls-NEWTONSCHULZ4.inp OK ( 0.66 sec) H2O-dft-ls-NEWTONSCHULZ5.inp OK ( 0.66 sec) H2O-dft-ls-NEWTONSCHULZ6.inp OK ( 0.61 sec) H2O-dft-ls-NEWTONSCHULZ7.inp OK ( 0.64 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp OK ( 0.59 sec) H2O-dft-ls-SUBMATRIX-NS.inp OK ( 0.64 sec) H2O-dft-ls-SUBMATRIX-NS3.inp OK ( 0.60 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp OK ( 0.69 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp OK ( 1.15 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp OK ( 1.21 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-dm-ls-scf-4 (235 of 293) done in 12.51 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-1-1 Si_1000.inp OK ( 0.54 sec) pot_input.inp OK ( 0.25 sec) pot_bond.inp OK ( 0.09 sec) pot_bend.inp OK ( 0.16 sec) pot_ub.inp OK ( 0.16 sec) pot_tor.inp OK ( 0.10 sec) pot_onfo.inp OK ( 0.09 sec) pot_onfo_elec.inp OK ( 0.10 sec) gmax.inp OK ( 0.15 sec) argon_wildcard.inp OK ( 0.14 sec) argon_muc.inp OK ( 0.91 sec) argon_muc-r.inp OK ( 0.80 sec) argon.inp OK ( 0.69 sec) argon_npt.inp OK ( 0.79 sec) water_1.inp OK ( 1.23 sec) water_1_res_1.inp OK ( 0.18 sec) water_1_res_2.inp OK ( 0.22 sec) water_1_res_3.inp OK ( 0.29 sec) water_2.inp OK ( 2.97 sec) water_2_rescaleF.inp OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-1-1 (236 of 293) done in 11.17 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gapw-2 Li-ROKS.inp OK ( 2.33 sec) NO2-ROKS.inp OK ( 5.38 sec) C-levelshift.inp OK ( 1.44 sec) H2-pbe-restart-run.inp OK ( 5.23 sec) H2-pbe-restart-rerun.inp OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-gapw-2 (237 of 293) done in 15.53 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-all-electron H2O-xrd.inp OK ( 2.92 sec) H2O-rhotot-cube.inp OK ( 1.96 sec) NO2-rhotot-cube.inp OK ( 7.99 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-all-electron (238 of 293) done in 12.88 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ot-refine h2o_ot_refine_1.inp OK ( 4.34 sec) h2o_ot_refine_2.inp OK ( 0.75 sec) h2o_ot_refine_diis_1.inp OK ( 1.08 sec) h2o_ot_refine_diis_2.inp OK ( 0.93 sec) o2_ot_refine_1.inp OK ( 6.34 sec) o2_ot_refine_2.inp OK ( 1.17 sec) o2_ot_refine_diis_1.inp OK ( 2.87 sec) o2_ot_refine_diis_2.inp OK ( 1.41 sec) ethylene_l1_loc.inp OK ( 5.02 sec) o2_ot_refine_roks.inp OK ( 2.34 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ot-refine (239 of 293) done in 26.25 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-14 argon-nve.inp OK ( 0.83 sec) argon-nose.inp OK ( 0.91 sec) argon-csvr.inp OK ( 0.66 sec) argon-gle.inp OK ( 0.78 sec) argon-gle_r.inp OK ( 0.88 sec) water_mm3.inp OK ( 0.03 sec) lamol.inp OK ( 1.84 sec) imp_test_11.inp OK ( 0.13 sec) imp_test_12.inp OK ( 0.07 sec) imp_test_21.inp OK ( 0.05 sec) imp_test_22.inp OK ( 0.06 sec) opbend_test.inp OK ( 0.06 sec) 11_exvdw_12_exei.inp OK ( 0.06 sec) 11_exvdw_11_exei.inp OK ( 0.06 sec) 12_exvdw_12_exei.inp OK ( 0.06 sec) 12_exvdw_12_exei_list_1.inp OK ( 0.06 sec) 12_exvdw_12_exei_list_1_check.inp OK ( 0.11 sec) 12_exvdw_12_exei_list_2.inp OK ( 0.10 sec) 12_exvdw_12_exei_list_2_c.inp OK ( 0.13 sec) 12_exvdw_12_exei_list_empty.inp OK ( 0.10 sec) H2O-1-fues.inp OK ( 0.03 sec) ignore.inp OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-14 (240 of 293) done in 7.09 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp OK ( 0.18 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp OK ( 0.19 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp OK ( 0.20 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 ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp OK ( 0.15 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-excl-R (241 of 293) done in 10.42 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp OK ( 6.56 sec) H2O_DSD-BLYP.inp OK ( 6.11 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-double-hybrid-2 (242 of 293) done in 12.67 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp OK ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp OK ( 0.23 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp OK ( 0.16 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp OK ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-excl-G (243 of 293) done in 10.57 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/FE/regtest-1 Solv_alch_chng.inp OK ( 2.82 sec) Solv_alch_chng_dist.inp OK ( 2.71 sec) Solv_alch_chng_simpl.inp OK ( 2.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/FE/regtest-1 (244 of 293) done in 8.49 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/QS/regtest-shell-pol input_rigid.inp OK ( 16.81 sec) input_shell.inp OK ( 10.04 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/QS/regtest-shell-pol (245 of 293) done in 26.85 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hfx-2 H2O-c.inp OK ( 2.74 sec) H2O-sl.inp OK ( 1.35 sec) H2O-lsd-c.inp OK ( 2.70 sec) H2O-lsd-sl.inp OK ( 1.55 sec) H2O-lsd-c_ic.inp OK ( 1.07 sec) H2O-lsd-sl_ic.inp OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hfx-2 (246 of 293) done in 11.18 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-sym-3 c_27_CdPt3.inp OK ( 0.11 sec) c_27_CdSb.inp OK ( 0.09 sec) c_27_Cementite.inp OK ( 0.10 sec) c_27_CNCl.inp OK ( 0.09 sec) c_27_Co2Si.inp OK ( 0.08 sec) c_27_CrB.inp OK ( 0.08 sec) c_27_Cu3Sb.inp OK ( 0.09 sec) c_27_CuSbS2.inp OK ( 0.08 sec) c_27_CuTe.inp OK ( 0.08 sec) c_27_Fe2C.inp OK ( 0.07 sec) c_27_FeB.inp OK ( 0.08 sec) c_27_FeS2.inp OK ( 0.11 sec) c_27_Ga3Pt5.inp OK ( 0.10 sec) c_27_GeS.inp OK ( 0.07 sec) c_27_gPu.inp OK ( 0.05 sec) c_27_HgCl2.inp OK ( 0.06 sec) c_27_I2.inp OK ( 0.06 sec) c_27_KCNS.inp OK ( 0.10 sec) c_27_MgB2C2.inp OK ( 0.13 sec) c_27_MgB4.inp OK ( 0.10 sec) c_27_MnP.inp OK ( 0.08 sec) c_27_MoPt2.inp OK ( 0.09 sec) c_27_PbCl2.inp OK ( 0.09 sec) c_27_PtSn4.inp OK ( 0.10 sec) c_27_ReSi2.inp OK ( 0.09 sec) c_27_Sb2O3.inp OK ( 0.09 sec) c_27_Sb2S3.inp OK ( 0.11 sec) c_27_sGa.inp OK ( 0.08 sec) c_27_SnS.inp OK ( 0.07 sec) c_27_SSi2.inp OK ( 0.08 sec) c_27_TiO2.inp OK ( 0.11 sec) c_27_TiS2.inp OK ( 0.09 sec) c_27_TlF.inp OK ( 0.08 sec) c_28_aHg.inp OK ( 0.06 sec) c_28_arsenic.inp OK ( 0.08 sec) c_28_bPo.inp OK ( 0.06 sec) c_28_CO.inp OK ( 0.07 sec) c_28_corundum.inp OK ( 0.10 sec) c_28_CoU.inp OK ( 0.08 sec) c_28_CuPt.inp OK ( 0.10 sec) c_28_Ga4Ni.inp OK ( 0.13 sec) c_28_NH3.inp OK ( 0.10 sec) c_28_NiSSb.inp OK ( 0.08 sec) c_29_Al12W.inp OK ( 0.07 sec) c_29_aN2.inp OK ( 0.06 sec) c_29_BC8.inp OK ( 0.07 sec) c_29_bixbyite.inp OK ( 0.15 sec) c_29_SC16.inp OK ( 0.07 sec) c_29_skutterudite.inp OK ( 0.09 sec) c_2_aPu.inp OK ( 0.09 sec) c_2_Cf.inp OK ( 0.06 sec) c_2_P2I4.inp OK ( 0.07 sec) c_31_aMn.inp OK ( 0.12 sec) c_31_AsCu3S4.inp OK ( 0.06 sec) c_31_C3Pu2.inp OK ( 0.08 sec) c_31_cl16.inp OK ( 0.06 sec) c_31_Cu5Zn8.inp OK ( 0.09 sec) c_31_Fe4C.inp OK ( 0.07 sec) c_31_MgAgAs.inp OK ( 0.12 sec) c_31_MgSnCu4.inp OK ( 0.13 sec) c_31_SiF4.inp OK ( 0.11 sec) c_31_sulvanite.inp OK ( 0.11 sec) c_31_zincblende.inp OK ( 0.12 sec) c_32_Ag2O.inp OK ( 0.12 sec) c_32_aPo.inp OK ( 0.09 sec) c_32_aReO3.inp OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-sym-3 (247 of 293) done in 5.88 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp OK ( 4.14 sec) H2O-hybrid-bhandhlyp.inp OK ( 2.02 sec) H2O-hybrid-pbe0.inp OK ( 2.32 sec) H2O-hybrid-b3lyp.inp OK ( 2.38 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-hybrid-1 (248 of 293) done in 10.85 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-as h2o.inp OK ( 3.34 sec) be.inp OK ( 4.85 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-as (249 of 293) done in 8.19 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-rtp-1 H2plus-rtp.inp OK ( 4.12 sec) H2plus-rtp-1.inp OK ( 0.88 sec) H2-rtp.inp OK ( 1.34 sec) H2-emd.inp OK ( 1.70 sec) H2plus-emd-1.inp OK ( 1.54 sec) H2plus-emd.inp OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-rtp-1 (250 of 293) done in 11.84 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/FARMING/regtest-1 farming-1.inp OK ( 2.04 sec) farming-2.inp OK ( 1.47 sec) farming-3.inp OK ( 0.70 sec) farming-4.inp OK ( 1.28 sec) farming-5.inp OK ( 0.93 sec) farming-6.inp OK ( 0.37 sec) farming-7.inp OK ( 0.78 sec) farming-8.inp OK ( 0.74 sec) farming-9.inp OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/FARMING/regtest-1 (251 of 293) done in 8.42 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-sym-1 c_10_aB.inp OK ( 0.42 sec) c_10_Al3Ni2.inp OK ( 0.06 sec) c_10_aSm.inp OK ( 0.06 sec) c_10_BaPtSb.inp OK ( 0.06 sec) c_10_bB.inp OK ( 0.53 sec) c_10_Bi2Te3.inp OK ( 0.13 sec) c_10_bO2.inp OK ( 0.06 sec) c_10_CaC6.inp OK ( 0.07 sec) c_10_caswellsiverite.inp OK ( 0.09 sec) c_10_Fe7W6.inp OK ( 0.08 sec) c_10_H3Ho.inp OK ( 0.10 sec) c_10_hgraphite.inp OK ( 0.06 sec) c_10_LiNbO3.inp OK ( 0.08 sec) c_10_Mo2B5.inp OK ( 0.08 sec) c_10_omega.inp OK ( 0.06 sec) c_10_WC.inp OK ( 0.05 sec) c_12_Al2CdS4.inp OK ( 0.06 sec) c_12_BPO4.inp OK ( 0.06 sec) c_13_MoNi4.inp OK ( 0.06 sec) c_13_PdS.inp OK ( 0.07 sec) c_13_Te4Ti5.inp OK ( 0.06 sec) c_14_cristaobalite.inp OK ( 0.07 sec) c_14_keatite.inp OK ( 0.09 sec) c_14_ST12.inp OK ( 0.06 sec) c_15_BaS3.inp OK ( 0.05 sec) c_15_chalcopyrite.inp OK ( 0.07 sec) c_15_PZT.inp OK ( 0.06 sec) c_15_stannite.inp OK ( 0.07 sec) c_17_Al2Cu.inp OK ( 0.08 sec) c_17_Al3Ti.inp OK ( 0.10 sec) c_17_Al3Zr.inp OK ( 0.10 sec) c_17_Al4Ba.inp OK ( 0.10 sec) c_17_anatase.inp OK ( 0.09 sec) c_17_aPa.inp OK ( 0.10 sec) c_17_AsCuSiZr.inp OK ( 0.10 sec) c_17_AuCu.inp OK ( 0.08 sec) c_17_B50.inp OK ( 0.24 sec) c_17_bBeO.inp OK ( 0.10 sec) c_17_BCT5Si.inp OK ( 0.07 sec) c_17_bNp.inp OK ( 0.09 sec) c_17_bSn.inp OK ( 0.08 sec) c_17_bU.inp OK ( 0.12 sec) c_17_Cu2Sb.inp OK ( 0.09 sec) c_17_CuTi3.inp OK ( 0.07 sec) c_17_Ga2Hf.inp OK ( 0.09 sec) c_17_gCuTi.inp OK ( 0.10 sec) c_17_HoCoGa5.inp OK ( 0.09 sec) c_17_In2S3.inp OK ( 0.12 sec) c_17_In.inp OK ( 0.05 sec) c_17_Ir3Si.inp OK ( 0.07 sec) c_17_Mn12Th.inp OK ( 0.08 sec) c_17_Mn3O4.inp OK ( 0.09 sec) c_17_MoB.inp OK ( 0.09 sec) c_17_MoSi2.inp OK ( 0.08 sec) c_17_N2.inp OK ( 0.07 sec) c_17_NbNi8.inp OK ( 0.08 sec) c_17_NbP.inp OK ( 0.09 sec) c_17_PbO.inp OK ( 0.06 sec) c_17_PPr4.inp OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-sym-1 (252 of 293) done in 5.72 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-sym-2 c_17_PtS.inp OK ( 0.08 sec) c_17_rutile.inp OK ( 0.09 sec) c_17_sCrFe.inp OK ( 0.17 sec) c_17_SeTl.inp OK ( 0.07 sec) c_17_Si2U3.inp OK ( 0.08 sec) c_17_SiU3.inp OK ( 0.09 sec) c_17_TCC.inp OK ( 0.09 sec) c_17_ThH2.inp OK ( 0.10 sec) c_17_V4Zn5.inp OK ( 0.12 sec) c_17_zircon.inp OK ( 0.10 sec) c_1_AsKSe2.inp OK ( 0.07 sec) c_1_FeS2.inp OK ( 0.10 sec) c_21_bainite.inp OK ( 0.09 sec) c_21_bquartz.inp OK ( 0.07 sec) c_21_CrSi2.inp OK ( 0.08 sec) c_21_Mg2Ni.inp OK ( 0.11 sec) c_22_Al5C3N.inp OK ( 0.13 sec) c_22_bgraphite.inp OK ( 0.07 sec) c_22_BN.inp OK ( 0.06 sec) c_22_moissanite4.inp OK ( 0.08 sec) c_22_moissanite6.inp OK ( 0.09 sec) c_22_wurzite.inp OK ( 0.06 sec) c_23_calcite.inp OK ( 0.10 sec) c_23_Fe2P.inp OK ( 0.09 sec) c_23_KAgCN2.inp OK ( 0.08 sec) c_24_aLa.inp OK ( 0.10 sec) c_24_AlB4Mg.inp OK ( 0.11 sec) c_24_AlCCr2.inp OK ( 0.11 sec) c_24_AlN3Ti4.inp OK ( 0.12 sec) c_24_AsTi.inp OK ( 0.09 sec) c_24_BNk.inp OK ( 0.07 sec) c_24_CaCu5.inp OK ( 0.06 sec) c_24_CaIn2.inp OK ( 0.06 sec) c_24_CMo.inp OK ( 0.10 sec) c_24_CoSn.inp OK ( 0.06 sec) c_24_Ctb.inp OK ( 0.07 sec) c_24_Cu2Te.inp OK ( 0.07 sec) c_24_CuS.inp OK ( 0.10 sec) c_24_graphite.inp OK ( 0.07 sec) c_24_hcpA3.inp OK ( 0.11 sec) c_24_idealo.inp OK ( 0.12 sec) c_24_InNi2.inp OK ( 0.14 sec) c_24_lavesC14.inp OK ( 0.15 sec) c_24_lavesC36.inp OK ( 0.12 sec) c_24_Li3N.inp OK ( 0.07 sec) c_24_LiBC.inp OK ( 0.08 sec) c_24_londsalite.inp OK ( 0.07 sec) c_24_MoS2.inp OK ( 0.06 sec) c_24_Na3As.inp OK ( 0.06 sec) c_24_Ni3Sn.inp OK ( 0.07 sec) c_24_NiAs.inp OK ( 0.06 sec) c_24_sHex.inp OK ( 0.05 sec) c_24_tridymite.inp OK ( 0.07 sec) c_24_W2B5.inp OK ( 0.10 sec) c_25_AgAuSe.inp OK ( 0.06 sec) c_25_AlPS4.inp OK ( 0.06 sec) c_25_BaS3.inp OK ( 0.06 sec) c_27_aIrV.inp OK ( 0.06 sec) c_27_aNp.inp OK ( 0.06 sec) c_27_aS.inp OK ( 0.09 sec) c_27_aU.inp OK ( 0.05 sec) c_27_bP.inp OK ( 0.06 sec) c_27_C3Cr7.inp OK ( 0.14 sec) c_27_CaCl2.inp OK ( 0.05 sec) c_27_CaTiO3.inp OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-sym-2 (253 of 293) done in 5.56 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-cdft-2 HeH-noconstraint.inp OK ( 2.12 sec) He+-noconstraint.inp OK ( 0.56 sec) H-noconstraint.inp OK ( 0.61 sec) HeH-cdft-1.inp OK ( 0.46 sec) HeH-cdft-2.inp OK ( 0.49 sec) HeH-cdft-3.inp OK ( 0.45 sec) HeH-cdft-4.inp OK ( 0.54 sec) HeH-cdft-9.inp OK ( 0.90 sec) HeH-cdft-5.inp OK ( 0.97 sec) HeH-cdft-6.inp OK ( 1.01 sec) HeH-cdft-7.inp OK ( 0.86 sec) HeH-cdft-8.inp OK ( 0.47 sec) HeH-cdft-10.inp OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-cdft-2 (254 of 293) done in 10.15 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp OK ( 13.04 sec) h2o-nmr-nics-1.inp OK ( 5.91 sec) no-gapw-nics.inp OK ( 5.38 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-nmr-3 (255 of 293) done in 24.33 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp OK ( 0.96 sec) 2gly_DIIS-NEB.inp OK ( 0.93 sec) 2gly_DIIS-SD-NEB.inp OK ( 0.65 sec) 2gly_DIIS-SD-2.inp OK ( 1.00 sec) 2gly_DIIS-DNEB.inp OK ( 0.98 sec) 2gly_DIIS-SM.inp OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/NEB/regtest-2 (256 of 293) done in 5.40 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-cdft-3-1 HeH-noconstraint.inp OK ( 1.94 sec) HeH-cdft-state-1.inp OK ( 1.85 sec) HeH-cdft-state-2-reversed.inp OK ( 3.17 sec) HeH-mixed-cdft-reversed-1.inp OK ( 2.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-cdft-3-1 (257 of 293) done in 9.05 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-nmr-2 He_nmr_full.inp OK ( 9.55 sec) he2_bug_disp.inp OK ( 3.69 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-nmr-2 (258 of 293) done in 13.24 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-elpa-qr si128-elpa.inp OK ( 3.98 sec) si128-elpa-qr.inp OK ( 2.63 sec) si128-elpa-qr-unsafe.inp OK ( 2.39 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-elpa-qr (259 of 293) done in 9.00 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-optbas H2O-ref.inp OK ( 5.30 sec) opt-1.inp OK ( 7.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-optbas (260 of 293) done in 12.49 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-sym-5 c_8_aquartz.inp OK ( 0.07 sec) c_8_Fe2P.inp OK ( 0.08 sec) c_8_gSe.inp OK ( 0.05 sec) c_8_Ni3S2.inp OK ( 0.06 sec) c_9_LiNbO3.inp OK ( 0.07 sec) c_9_moissanite.inp OK ( 0.06 sec) c_9_NiS.inp OK ( 0.06 sec) c_s24_CrCl3.inp OK ( 0.09 sec) G_C1.inp OK ( 0.06 sec) G_C2h.inp OK ( 0.04 sec) G_C2.inp OK ( 0.05 sec) G_C2v.inp OK ( 0.05 sec) G_C3h.inp OK ( 0.05 sec) G_C3.inp OK ( 0.05 sec) G_C3v.inp OK ( 0.06 sec) G_C4h.inp OK ( 0.05 sec) G_C4.inp OK ( 0.06 sec) G_C4v.inp OK ( 0.08 sec) G_C5h.inp OK ( 0.12 sec) G_C5.inp OK ( 0.07 sec) G_C5v.inp OK ( 0.06 sec) G_C6h.inp OK ( 0.06 sec) G_C6.inp OK ( 0.06 sec) G_C6v.inp OK ( 0.06 sec) G_C7h.inp OK ( 0.06 sec) G_C7.inp OK ( 0.05 sec) G_C7v.inp OK ( 0.05 sec) G_C8h.inp OK ( 0.06 sec) G_C8.inp OK ( 0.05 sec) G_C8v.inp OK ( 0.04 sec) G_Ci.inp OK ( 0.06 sec) G_Cinfv.inp OK ( 0.11 sec) G_Cs.inp OK ( 0.05 sec) G_D2d.inp OK ( 0.11 sec) G_D2h.inp OK ( 0.05 sec) G_D2.inp OK ( 0.05 sec) G_D3d.inp OK ( 0.05 sec) G_D3h.inp OK ( 0.05 sec) G_D3.inp OK ( 0.05 sec) G_D4d.inp OK ( 0.05 sec) G_D4h.inp OK ( 0.05 sec) G_D4.inp OK ( 0.05 sec) G_D5d.inp OK ( 0.05 sec) G_D5h.inp OK ( 0.05 sec) G_D5.inp OK ( 0.05 sec) G_D6d.inp OK ( 0.05 sec) G_D6h.inp OK ( 0.04 sec) G_D6.inp OK ( 0.04 sec) G_D7d.inp OK ( 0.05 sec) G_D7h.inp OK ( 0.04 sec) G_D7.inp OK ( 0.04 sec) G_D8d.inp OK ( 0.04 sec) G_D8h.inp OK ( 0.06 sec) G_D8.inp OK ( 0.07 sec) G_Dinfh.inp OK ( 0.06 sec) G_Ih.inp OK ( 0.07 sec) G_I.inp OK ( 0.07 sec) G_Kh.inp OK ( 0.06 sec) G_Oh.inp OK ( 0.04 sec) G_O.inp OK ( 0.06 sec) G_S4.inp OK ( 0.04 sec) G_S6.inp OK ( 0.05 sec) G_S8.inp OK ( 0.07 sec) G_Td.inp OK ( 0.07 sec) G_Th.inp OK ( 0.05 sec) G_T.inp OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-sym-5 (261 of 293) done in 3.85 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp OK ( 0.72 sec) H2O-32_NVT_CSVR_glob.inp OK ( 0.34 sec) H2O-32_NVT_CSVR_globR.inp OK ( 0.33 sec) H2O-32_NVT_CSVR_massF.inp OK ( 0.50 sec) H2O-32_NVT_CSVR_mass.inp OK ( 0.45 sec) H2O-32_NVT_CSVR_massR.inp OK ( 0.30 sec) H2O-32_NVT_CSVR_molF.inp OK ( 0.55 sec) H2O-32_NVT_CSVR_mol.inp OK ( 0.38 sec) H2O-32_NVT_CSVR_molR.inp OK ( 0.29 sec) H2O-32_NPT_CVSR.inp OK ( 0.34 sec) H2O-32_NPT_CVSR_R.inp OK ( 0.35 sec) H2O-32_NPT_CVSR_NOSE.inp OK ( 0.27 sec) H2O-32_NPT_CVSR_NOSE_R.inp OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-9 (262 of 293) done in 5.13 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp OK ( 4.13 sec) h2o_ot_chol_diis_1.inp OK ( 0.49 sec) h2o_ot_lwdn_1.inp OK ( 0.66 sec) h2o_ot_lwdn_diis_1.inp OK ( 0.50 sec) o2_ot_chol_1.inp OK ( 5.22 sec) o2_ot_chol_diis_1.inp OK ( 0.68 sec) o2_ot_lwdn_1.inp OK ( 1.81 sec) o2_ot_lwdn_diis_1.inp OK ( 0.84 sec) h2o_ot_precond_2.inp OK ( 1.22 sec) h2o_ot_precond_3.inp OK ( 0.71 sec) h2o_ot_precond_5.inp OK ( 1.02 sec) h2o_ot_precond_6.inp OK ( 0.85 sec) h2o_ot_precond_7.inp OK ( 0.48 sec) h2o_ot_precond_8.inp OK ( 0.34 sec) h2o_ot_precond_10.inp OK ( 0.82 sec) h2o_ot_precond_11.inp OK ( 0.97 sec) no_ot_precond_2.inp OK ( 3.68 sec) no_ot_precond_3.inp OK ( 0.40 sec) no_ot_precond_5.inp OK ( 0.52 sec) no_ot_precond_6.inp OK ( 0.45 sec) no_ot_precond_7.inp OK ( 0.46 sec) no_ot_precond_8.inp OK ( 0.47 sec) no_ot_precond_10.inp OK ( 0.42 sec) no_ot_precond_11.inp OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ot-refine-2 (263 of 293) done in 27.73 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp OK ( 4.88 sec) ch4-gapw-issc-2.inp OK ( 5.88 sec) no-gapw-issc-1.inp OK ( 5.28 sec) nh3-issc-op-1.inp OK ( 0.72 sec) ch4-gapw-issc-pso-1.inp OK ( 2.09 sec) he-polar-1.inp OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-spin-spin-1 (264 of 293) done in 19.94 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/NEB/regtest-1 2gly_B-NEB.inp OK ( 1.07 sec) 2gly_CI-NEB.inp OK ( 1.01 sec) 2gly_EB-NEB.inp OK ( 1.03 sec) 2gly_IT-NEB.inp OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/NEB/regtest-1 (265 of 293) done in 4.01 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-13 pc-222.inp OK ( 4.47 sec) check_ex_14.inp OK ( 0.08 sec) test_ex_14.inp OK ( 0.08 sec) si_muc_cell_opt.inp OK ( 0.07 sec) H2O2_auto_excl.inp OK ( 0.03 sec) H2O2_topo_excl.inp OK ( 0.04 sec) SF6_auto_excl.inp OK ( 0.04 sec) SF6_topo_excl.inp OK ( 0.04 sec) Pt_1H2O_eam_tersoff.inp OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-13 (266 of 293) done in 4.91 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS C.inp OK ( 4.11 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS (267 of 293) done in 4.11 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp OK ( 4.31 sec) h2o_ot_poly_on_the_fly_l1.inp OK ( 0.64 sec) o2_ot_lwdn_on_the_fly_l1.inp OK ( 6.22 sec) o2_ot_poly_on_the_fly_l1.inp OK ( 1.05 sec) h2o_ot_refine_3.inp OK ( 1.47 sec) h2o_ot_refine_4.inp OK ( 0.43 sec) o2_ot_refine_3.inp OK ( 0.99 sec) o2_ot_refine_4.inp OK ( 0.89 sec) h2o_ot_precond_1.inp OK ( 0.81 sec) h2o_ot_precond_2.inp OK ( 0.43 sec) h2o_ot_precond_3.inp OK ( 0.47 sec) h2o_ot_precond_4.inp OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ot-refine-3 (268 of 293) done in 18.30 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mom-1 h2o_pbe_gs.inp OK ( 3.78 sec) h2o_pbe_mom_s1.inp OK ( 1.16 sec) h2o_pbe_mom_s2.inp OK ( 1.06 sec) h2o_pbe_mom_s3.inp OK ( 0.94 sec) h2o_pbe_t1.inp OK ( 4.98 sec) h2o_pbe_mom_t2.inp OK ( 2.51 sec) h2o_pbe_mom_t3.inp OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-mom-1 (269 of 293) done in 15.55 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/TAMC/regtest dimer.inp OK ( 14.24 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/TAMC/regtest (270 of 293) done in 14.24 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp OK ( 0.54 sec) H2O-32_NVT_CSVR_gen2.inp OK ( 0.34 sec) H2O-32_NVT_CSVR_gen3.inp OK ( 0.41 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp OK ( 0.26 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp OK ( 0.38 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp OK ( 0.35 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp OK ( 0.38 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp OK ( 0.31 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp OK ( 0.33 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp OK ( 0.34 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-11 (271 of 293) done in 4.57 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/FE/regtest-3 Solv_alch_chng.inp OK ( 2.38 sec) Solv_alch_chng_res.inp OK ( 1.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/FE/regtest-3 (272 of 293) done in 4.25 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-sto H2O_t1.inp OK ( 6.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-sto (273 of 293) done in 6.19 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-pao-3 He_ref.inp OK ( 1.38 sec) He_pao_initguess_exp.inp OK ( 1.11 sec) He_pao_initguess_fock.inp OK ( 0.54 sec) He_pao_initguess_rotinv.inp OK ( 0.47 sec) He_pao_initguess_gth.inp OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-pao-3 (274 of 293) done in 4.12 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/DFTB/regtest-debug ch2o_t01.inp OK ( 1.96 sec) ch2o_t02.inp OK ( 0.66 sec) ch2o_t03.inp OK ( 1.15 sec) ch2o_t04.inp OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/DFTB/regtest-debug (275 of 293) done in 4.52 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/optimize_input/regtest-1 argon-ref.inp OK ( 0.12 sec) driver.inp OK ( 0.46 sec) driver-restart.inp OK ( 0.88 sec) driver-stride.inp OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/optimize_input/regtest-1 (276 of 293) done in 1.78 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/FE/regtest-2 Solv_alch_chng.inp OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/FE/regtest-2 (277 of 293) done in 2.04 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-spgr copper.inp OK ( 3.02 sec) quartz.inp OK ( 8.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-spgr (278 of 293) done in 11.09 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/NEB/regtest-3 2gly_IT-NEB.inp OK ( 0.73 sec) 2gly_IT-NEB-res.inp OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/NEB/regtest-3 (279 of 293) done in 1.39 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp OK ( 1.39 sec) LJ10_minhop_2.inp OK ( 0.90 sec) LJ10_mincrawl_1.inp OK ( 8.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/SWARM/regtest-glbopt-1 (280 of 293) done in 11.25 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-properties/resp CH3OH_nonperiodic.inp OK ( 7.31 sec) CH3OH_periodic.inp OK ( 0.62 sec) graphite.inp OK ( 1.45 sec) CH3OH_periodic_repeat.inp OK ( 0.67 sec) graphite_REPEAT.inp OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-properties/resp (281 of 293) done in 10.79 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-lsroks O2.inp OK ( 6.64 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-lsroks (282 of 293) done in 6.64 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp OK ( 2.61 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QMMM/QS/regtest-lrigpw (283 of 293) done in 2.61 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/SE/regtest-3-1 H2O-MNDO-2.inp OK ( 0.96 sec) H-0.inp OK ( 0.46 sec) H2-0.inp OK ( 0.97 sec) H2.inp OK ( 0.15 sec) H2O-MNDO.inp OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/SE/regtest-3-1 (284 of 293) done in 4.17 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-field efield.inp OK ( 0.43 sec) dfield.inp OK ( 0.22 sec) efield_md.inp OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-field (285 of 293) done in 1.61 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-gauss gsscs-gsscs.inp OK ( 0.03 sec) gss-gsscs.inp OK ( 0.04 sec) gss-gss.inp OK ( 0.05 sec) gss-pntcs.inp OK ( 0.07 sec) pntcs-gsscs.inp OK ( 0.07 sec) pntcs-pntcs.inp OK ( 0.07 sec) pnt-gsscs.inp OK ( 0.07 sec) pnt-gss.inp OK ( 0.06 sec) pnt-pntcs.inp OK ( 0.04 sec) pnt-pnt.inp OK ( 0.04 sec) gcd.gcd.inp OK ( 0.05 sec) gcd.pcd.inp OK ( 0.06 sec) gc_.gcd.inp OK ( 0.08 sec) gc_.gq_.inp OK ( 0.17 sec) gc_.pcd.inp OK ( 0.10 sec) g_d.g_d.inp OK ( 0.15 sec) g_d.p_d.inp OK ( 0.06 sec) pcd.gcd.inp OK ( 0.06 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 ( 0.05 sec) p_d.g_d.inp OK ( 0.09 sec) p_d.p_d.inp OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-gauss (286 of 293) done in 1.65 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-gal19 test_gal.inp OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-gal19 (287 of 293) done in 0.88 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/ATOM/regtest-libxc He_4.inp OK ( 0.12 sec) C_tpss_libxc.inp OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/ATOM/regtest-libxc (288 of 293) done in 0.41 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-fftw H2-big-1.inp OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-fftw (289 of 293) done in 1.54 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-gal21 test_gal21.inp OK ( 1.81 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-gal21 (290 of 293) done in 1.81 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-spgr zro.inp OK ( 0.42 sec) zro_print_atoms.inp OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/Fist/regtest-spgr (291 of 293) done in 0.53 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-elpa H2O-6.inp OK ( 1.64 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-elpa (292 of 293) done in 1.64 sec >>> /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-linearscaling test-shrt.inp OK ( 3.40 sec) w3-filter.inp OK ( 6.07 sec) w3-filter-2.inp OK ( 2.21 sec) <<< /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-linearscaling (293 of 293) done in 11.67 sec --------------------------------- Errors ------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/TEST-local_cuda-psmp-2021-10-25_19-19-17/QS/regtest-ec-force/N2_t07.inp.out Difference too large: 2.80e-11 > 1e-11, ref_value: -19.44508292698253, value: -19.44508292752786. -------------------------------- Timings ------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=132.31, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=37.77, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=27.40, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=19.88, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=14.10, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=8.13, yerr=0.0 -------------------------------- Summary ------------------------------- Number of FAILED tests 0 Number of WRONG tests 1 Number of CORRECT tests 3632 Total number of tests 3633 Summary: correct: 3632 / 3633; wrong: 1; 53min Status: FAILED *************************** testing ended ****************************** EndDate: 2021-10-25 20:11:49+00:00