StartDate: 2025-07-09 08:05:49+00:00 CpuId: 24x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla P4 CommitSHA: d657d38fd243fb5abd309c576c424ff5d12b25b5 CommitTime: 2025-07-08 22:42:49 +0200 CommitAuthor: Matthias Krack CommitSubject: Use wget instead of curl #################### Building Image cp2k-cuda-pascal #################### Dockerfile: /tools/docker/Dockerfile.test_cuda_P100 Build-Path: / Build-Args: GIT_COMMIT_SHA=d657d38fd243fb5abd309c576c424ff5d12b25b5 SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 405.6MB Step 1/48 : FROM nvidia/cuda:11.8.0-devel-ubuntu22.04 11.8.0-devel-ubuntu22.04: Pulling from nvidia/cuda aece8493d397: Already exists 5e3b7ee77381: Already exists 5bd037f007fd: Already exists 4cda774ad2ec: Already exists 775f22adee62: Already exists 263fc748118f: Already exists 16c36d0187d0: Already exists e7a56570655c: Already exists 507fc9045cba: Already exists 23b7d8e07c16: Already exists 922ac8fcb889: Already exists Digest: sha256:94fd755736cb58979173d491504f0b573247b1745250249415b07fefc738e41f Status: Downloaded newer image for nvidia/cuda:11.8.0-devel-ubuntu22.04 ---> 6f9cc9f1ba9e Step 2/48 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 0f50ea1995c0 Step 3/48 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> 15953f398749 Step 4/48 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 6a82a56f72df Step 5/48 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran mpich libmpich-dev && rm -rf /var/lib/apt/lists/* ---> Using cache ---> 744206dc3987 Step 6/48 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 5bed53d7882a Step 7/48 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 2e78faad60f8 Step 8/48 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 5b7837f7f6a1 Step 9/48 : RUN mkdir scripts ---> Using cache ---> d97167db3d71 Step 10/48 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> 7a3f62a15faa Step 11/48 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 9ecb5c887e09 Step 12/48 : RUN ./install_cp2k_toolchain.sh --mpi-mode=mpich --enable-cuda=yes --gpu-ver=P100 --with-dbcsr=no --dry-run ---> Using cache ---> a6cd69c9d4cd Step 13/48 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 18b8341f71bb Step 14/48 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> fffadeb8b1e9 Step 15/48 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 15b8af5da54c Step 16/48 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 47a4d938dd6b Step 17/48 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 5f3c3bf73a1f Step 18/48 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 5e0b306f31cd Step 19/48 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> c514fdd6c952 Step 20/48 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 8e0726304444 Step 21/48 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> a27929e28b58 Step 22/48 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> e171a0d59571 Step 23/48 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> f283777a3b69 Step 24/48 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 4f4fcd457fcb Step 25/48 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 7396bbe7853f Step 26/48 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 808468a24144 Step 27/48 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> e6157ab6ef72 Step 28/48 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 98832d623c53 Step 29/48 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 8c48400a06db Step 30/48 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 9f3510b7e41d Step 31/48 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 46a76764af46 Step 32/48 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 659fe31a6766 Step 33/48 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> Using cache ---> c5db5d247006 Step 34/48 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Using cache ---> f0c4fe0dae73 Step 35/48 : WORKDIR /opt/cp2k ---> Using cache ---> ef0309b6178b Step 36/48 : COPY ./Makefile . ---> Using cache ---> 6e999b89f07d Step 37/48 : COPY ./src ./src ---> d0e950dbee0c Step 38/48 : COPY ./exts ./exts ---> 4dd7008888f1 Step 39/48 : COPY ./tools/build_utils ./tools/build_utils ---> a94f345e292a Step 40/48 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local_cuda.psmp ./arch/" ---> Running in fee5d63c649d './arch/local_cuda.psmp' -> '/opt/cp2k-toolchain/install/arch/local_cuda.psmp' Removing intermediate container fee5d63c649d ---> 4f9b910acf88 Step 41/48 : COPY ./data ./data ---> edeb0e8af726 Step 42/48 : COPY ./tests ./tests ---> 6544bf5c3dd5 Step 43/48 : COPY ./tools/regtesting ./tools/regtesting ---> 6f9aa0c1f371 Step 44/48 : ARG TESTOPTS="" ---> Running in aacdb1abcc55 Removing intermediate container aacdb1abcc55 ---> 92cb1a89980b Step 45/48 : COPY ./tools/docker/scripts/test_regtest.sh ./ ---> d2568c2909ff Step 46/48 : RUN /bin/bash -o pipefail -c " TESTOPTS='${TESTOPTS}' ./test_regtest.sh 'local_cuda' 'psmp' |& tee report.log && rm -rf regtesting" ---> Running in eec877031c33 Compiling cp2k... done. ========== Running Regtests ========== WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available Discovering programs ... WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available Removing stale archives for psmp ... Resolving dependencies for psmp ... make -C /opt/cp2k/exts/dbcsr -f /opt/cp2k/exts/build_dbcsr/Makefile \ ARCHFILE=/opt/cp2k/arch/local_cuda.psmp \ LIBDIR=/opt/cp2k/lib/local_cuda/psmp/exts/dbcsr \ OBJDIR=/opt/cp2k/obj/local_cuda/psmp/exts/dbcsr \ USE_ACCEL="cuda" \ ACC="nvcc" \ ACCFLAGS="-g -arch sm_60 -O3 -allow-unsupported-compiler -Xcompiler='-fopenmp -Wall -Wextra -Werror' --std=c++11 -D__OFFLOAD_CUDA -D__DBCSR_ACC -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBGRPP -D__parallel -D__COSMA -D__ELPA -D__ELPA_NVIDIA_GPU -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__OFFLOAD_GEMM -D__SPLA -D__SIRIUS -Xcompiler='-Wno-error'" Removing stale archives ... Resolving dependencies ... WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available echo unknown revision > "/opt/cp2k/obj/git-ref.tmp" --------------------------- GIT ------------------------------------------ CommitSHA: ------------------------- System information ----------------------------- Linux 6.6.72+ x86_64 ldd (Ubuntu GLIBC 2.35-0ubuntu3.4) 2.35 --------------------------- 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 8388608 8388608 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 362028 362028 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- ARCH-file ------------------------------------ CC = /usr/bin/mpicc CXX = /usr/bin/mpicxx AR = ar -r FC = /usr/bin/mpifort LD = /usr/bin/mpifort # DFLAGS = -D__OFFLOAD_CUDA -D__DBCSR_ACC -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBGRPP -D__parallel -D__COSMA -D__ELPA -D__ELPA_NVIDIA_GPU -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__OFFLOAD_GEMM -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=unused-parameter -Werror=unused-label -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native -O3 -funroll-loops $(PROFOPT) -I'/opt/cp2k-toolchain/install/openblas-0.3.29/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/elpa-2024.05.001/nvidia/include/elpa_openmp-2024.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2024.05.001/nvidia/include/elpa_openmp-2024.05.001/elpa' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/sirius-7.7.0/cuda/include/sirius -std=c17 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations $(DFLAGS) -I/usr/local/cuda/include CXXFLAGS = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -mtune=native -std=c++17 $(DFLAGS) -Wno-deprecated-declarations -I/usr/local/cuda/include FCFLAGS = -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native -O3 -funroll-loops $(PROFOPT) -I'/opt/cp2k-toolchain/install/openblas-0.3.29/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/elpa-2024.05.001/nvidia/include/elpa_openmp-2024.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2024.05.001/nvidia/include/elpa_openmp-2024.05.001/elpa' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/sirius-7.7.0/cuda/include/sirius $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) -fallow-argument-mismatch # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openblas-0.3.29/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/openblas-0.3.29/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.10/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/fftw-3.3.10/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/opt/cp2k-toolchain/install/libxc-7.0.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/libxc-7.0.0/lib' -L'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.2.2/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/scalapack-2.2.2/lib' -L'/opt/cp2k-toolchain/install/COSMA-2.7.0-cuda/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/COSMA-2.7.0-cuda/lib' -L'/opt/cp2k-toolchain/install/elpa-2024.05.001/nvidia/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/elpa-2024.05.001/nvidia/lib' -L'/opt/cp2k-toolchain/install/gsl-2.8/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/gsl-2.8/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.14.5/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/hdf5-1.14.5/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/spglib-2.5.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/spglib-2.5.0/lib' -L'/opt/cp2k-toolchain/install/libvori-220621/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/libvori-220621/lib' -L'/opt/cp2k-toolchain/install/pugixml-1.14/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/pugixml-1.14/lib' -L'/opt/cp2k-toolchain/install/SpFFT-1.1.0/lib/cuda' -Wl,-rpath,'/opt/cp2k-toolchain/install/SpFFT-1.1.0/lib/cuda' -L'/opt/cp2k-toolchain/install/SpLA-1.6.1/lib/cuda' -Wl,-rpath,'/opt/cp2k-toolchain/install/SpLA-1.6.1/lib/cuda' -L'/opt/cp2k-toolchain/install/sirius-7.7.0/cuda/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/sirius-7.7.0/cuda/lib' -L'/usr/local/cuda-11.8/targets/x86_64-linux/lib' -Wl,-rpath,'/usr/local/cuda-11.8/targets/x86_64-linux/lib' -L'/usr/local/cuda-11.8/targets/x86_64-linux/lib/stubs' -Wl,-rpath,'/usr/local/cuda-11.8/targets/x86_64-linux/lib/stubs' LDFLAGS_C = LIBS = -lsirius -lsirius_cxx -lcusolver -lspla -lspfft -lpugixml -lsymspg -lvdwxc -l:libhdf5_fortran.a -l:libhdf5_f90cstub.a -l:libhdf5.a -lz -lgsl -lelpa_openmp -lcosma_prefixed_pxgemm -lcosma -lcosta -lTiled-MM -lscalapack -lxsmmf -lxsmmext -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpifort -lmpicxx -lmpi -l:libopenblas.a -lvori -lstdc++ -lstdc++ -lcudart -lnvrtc -lcuda -lcufft -lcublasLt -lcublas -lrt # GPUVER = P100 OFFLOAD_CC = nvcc OFFLOAD_FLAGS = -g -arch sm_60 -O3 -allow-unsupported-compiler -Xcompiler='-fopenmp -Wall -Wextra -Werror' --std=c++11 $(DFLAGS) OFFLOAD_TARGET = cuda # FYPPFLAGS = -n --line-marker-format=gfortran5 --------------------------- NVIDIA-SMI ----------------------------------- Wed Jul 9 08:25:24 2025 +---------------------------------------------------------------------------------------+ | NVIDIA-SMI 535.230.02 Driver Version: 535.230.02 CUDA Version: 12.2 | |-----------------------------------------+----------------------+----------------------+ | GPU Name Persistence-M | Bus-Id Disp.A | Volatile Uncorr. ECC | | Fan Temp Perf Pwr:Usage/Cap | Memory-Usage | GPU-Util Compute M. | | | | MIG M. | |=========================================+======================+======================| | 0 Tesla P4 On | 00000000:00:04.0 Off | 0 | | N/A 41C P8 7W / 75W | 0MiB / 7680MiB | 0% Default | | | | N/A | +-----------------------------------------+----------------------+----------------------+ +---------------------------------------------------------------------------------------+ | Processes: | | GPU GI CI PID Type Process name GPU Memory | | ID ID Usage | |=======================================================================================| | No running processes found | +---------------------------------------------------------------------------------------+ -------------------------- Build-Tools ----------------------------------- WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available =========== FC (psmp) =========== /usr/bin/mpifort --version GNU Fortran (Ubuntu 11.4.0-1ubuntu1~22.04) 11.4.0 Copyright (C) 2021 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) =========== /usr/bin/mpicc --version gcc (Ubuntu 11.4.0-1ubuntu1~22.04) 11.4.0 Copyright (C) 2021 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) 2005-2022 NVIDIA Corporation Built on Wed_Sep_21_10:33:58_PDT_2022 Cuda compilation tools, release 11.8, V11.8.89 Build cuda_11.8.r11.8/compiler.31833905_0 =========== AR (psmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.38 Copyright (C) 2022 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 4.3 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2020 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 3.10.12 ----------------------- External Modules --------------------------------- WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available DBCSR Version: 2.8.0 (2024-12-11) ---------------------------- Modules ------------------------------------- Module system not installed. WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available *************************** Testing started **************************** ----------------------------- Settings --------------------------------- MPI ranks: 2 OpenMP threads: 2 GPU devices: 1 Workers: 6 Timeout [s]: 400 Work base dir: /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25 MPI exec: mpiexec -n {N} --bind-to none Smoke test: False Valgrind: False Keepalive: True Flag slow: False Debug: False Binary dir: /opt/cp2k/exe/local_cuda VERSION: psmp Flags: omp,libint,fftw3,libxc,libgrpp,elpa,elpa_nvidia_gpu,parallel,scalapack,cosma,xsmm,dbcsr_acc,spglib,sirius,libvori,libbqb,offload_cuda,spla_gemm_offloading,libvdwxc,hdf5 ------------------------------------------------------------------------ Copying test files ... done Skipping UNIT/nequip_unittest because its requirements are not satisfied. Skipping UNIT/gx_ac_unittest because its requirements are not satisfied. Skipping xTB/regtest-tblite-gfn1-periodic because its requirements are not satisfied. Skipping xTB/regtest-tblite-ipea1 because its requirements are not satisfied. Skipping xTB/regtest-tblite-gfn2 because its requirements are not satisfied. Skipping xTB/regtest-tblite-gfn1 because its requirements are not satisfied. Skipping Fist/regtest-ace because its requirements are not satisfied. Skipping QS/regtest-rpa-sigma because its requirements are not satisfied. Skipping TMC/regtest_ana_on_the_fly because its requirements are not satisfied. Skipping QS/regtest-cusolver because its requirements are not satisfied. Skipping QS/regtest-dlaf because its requirements are not satisfied. Skipping QS/regtest-dlaf-2 because its requirements are not satisfied. Skipping xTB/regtest-gfn0 because its requirements are not satisfied. Skipping xTB/regtest-gfn0-d because its requirements are not satisfied. Skipping xTB/regtest-gfn0-m1 because its requirements are not satisfied. Skipping xTB/regtest-gfn0-m2 because its requirements are not satisfied. Skipping xTB/regtest-gfn0-m3 because its requirements are not satisfied. Skipping xTB/regtest-gfn0-m4 because its requirements are not satisfied. Skipping QS/regtest-gw-kpoints because its requirements are not satisfied. Skipping QS/regtest-pao-5 because its requirements are not satisfied. Skipping Fist/regtest-nequip because its requirements are not satisfied. Skipping QS/regtest-pexsi because its requirements are not satisfied. Skipping Fist/regtest-allegro because its requirements are not satisfied. Skipping QS/regtest-dft-vdw-corr-4 because its requirements are not satisfied. Skipping QS/regtest-smeagol-2 because its requirements are not satisfied. Skipping Fist/regtest-deepmd 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. Skipping QS/regtest-eht-guess because its requirements are not satisfied. Skipping QS/regtest-trexio because its requirements are not satisfied. Skipping QS/regtest-trexio-2 because its requirements are not satisfied. Skipping QS/regtest-rtbse-gxac because its requirements are not satisfied. Launched 365 test directories and 6 worker... >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 0.31 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/UNIT/parallel_rng_types_unittest (1 of 365) done in 0.31 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 0.02 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/UNIT/memory_utilities_unittest (2 of 365) done in 0.02 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/UNIT/dbt_tas_unittest dbt_tas_unittest - OK ( 1.92 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/UNIT/dbt_tas_unittest (3 of 365) done in 1.92 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/UNIT/dbt_unittest dbt_unittest - OK ( 3.21 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/UNIT/dbt_unittest (4 of 365) done in 3.21 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 5.52 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/UNIT/libcp2k_unittest (5 of 365) done in 5.52 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hf-3c h2o.inp -75.25508027 OK ( 3.32 sec) o2.inp -147.6247602 OK ( 3.69 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hf-3c (6 of 365) done in 7.01 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/HP-DFT hp-dft_0eV.inp:M011 -236.4394597 OK ( 4.26 sec) hp-dft_0eV.inp:M126 - OK ( 4.26 sec) hp-dft_1eV.inp:M011 -238.2293678 OK ( 5.40 sec) hp-dft_1eV.inp:M126 - OK ( 5.40 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/HP-DFT (7 of 365) done in 19.31 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/UNIT/grid_unittest grid_unittest - OK ( 18.10 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/UNIT/grid_unittest (8 of 365) done in 18.10 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-stress-laplace H2O_br89_mp2_an.inp 255477.0957 OK ( 20.22 sec) CH3_br89_mp2_an.inp -20343.56614 OK ( 17.45 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-stress-laplace (9 of 365) done in 37.68 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-spgr-id copper.inp 225 OK ( 15.39 sec) quartz.inp 154 OK ( 66.23 sec) argon.inp 99 OK ( 8.82 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-spgr-id (10 of 365) done in 90.44 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-4 test01.inp 0.976371 OK ( 13.71 sec) test02.inp 1.02132 OK ( 10.50 sec) test03.inp 1.02132 OK ( 11.91 sec) test04.inp 1.02641 OK ( 18.77 sec) test05.inp 1.01974 OK ( 13.42 sec) test06.inp 1.02171 OK ( 18.29 sec) test07.inp 1.01792 OK ( 12.66 sec) test08.inp 1.0312 OK ( 19.00 sec) test09.inp 1.01371 OK ( 21.02 sec) test10.inp 0.997064 OK ( 12.87 sec) test11.inp 1.05541 OK ( 14.66 sec) test12.inp 1.05058 OK ( 12.15 sec) test13.inp 1.05541 OK ( 12.35 sec) test14.inp 1.05058 OK ( 7.51 sec) test15.inp 1.09231 OK ( 15.32 sec) test16.inp 1.06367 OK ( 12.05 sec) test17.inp 1.70669 OK ( 10.97 sec) test18.inp 1.6967 OK ( 12.44 sec) test19.inp 1.21034 OK ( 11.76 sec) test20.inp 1.20983 OK ( 8.16 sec) test21.inp 1.05522 OK ( 12.00 sec) test22.inp 1.09138 OK ( 13.70 sec) test23.inp 1.09296 OK ( 13.42 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-4 (11 of 365) done in 308.66 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-force-gapw h2o_f01.inp 0.138356 OK ( 14.54 sec) h2o_f01_coulomb_only.inp 1.01128 OK ( 11.44 sec) h2o_f01_pbe_gapwxc.inp 0.138361 OK ( 7.91 sec) h2o_f01_pbe.inp 0.14115 OK ( 9.32 sec) h2o_f02_coulomb_only.inp 0.202091 OK ( 8.23 sec) h2o_t01.inp - OK ( 7.24 sec) h2o_t02.inp - OK ( 10.99 sec) h2o_t03.inp - OK ( 13.82 sec) h2o_t04.inp - OK ( 21.44 sec) h2o_t05.inp - OK ( 15.42 sec) h2o_t06.inp - OK ( 12.90 sec) h2o_t07.inp - OK ( 19.91 sec) h2o_t08.inp - OK ( 18.56 sec) h2o_t09.inp - OK ( 9.50 sec) h2o_t10.inp - OK ( 11.10 sec) h2o_t11.inp - OK ( 11.47 sec) h2o_t12.inp - OK ( 12.89 sec) bnt1.inp - OK ( 15.77 sec) bnt2.inp - OK ( 9.45 sec) bnt3.inp - OK ( 8.84 sec) ft1.inp - OK ( 30.57 sec) ft2.inp - OK ( 14.96 sec) ft3.inp - OK ( 18.82 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-force-gapw (12 of 365) done in 315.09 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/ATOM/regtest-1 Ac.inp -24338.79103 OK ( 0.10 sec) Ag.inp -5315.691187 OK ( 0.35 sec) Al.inp -242.8152325 OK ( 0.23 sec) Am.inp -30427.7928 OK ( 0.44 sec) Ar.inp -526.6944468 OK ( 0.22 sec) As.inp -2260.822277 OK ( 0.30 sec) At.inp -21838.16713 OK ( 0.07 sec) Au.inp -19017.20379 OK ( 0.14 sec) Ba.inp -8135.267023 OK ( 0.12 sec) Be.inp -12.02866675 OK ( 0.07 sec) Bi.inp -21538.49206 OK ( 0.52 sec) B.inp -24.64299612 OK ( 0.24 sec) Bk.inp -29092.10294 OK ( 0.22 sec) Br.inp -2573.230345 OK ( 0.08 sec) Ca.inp -36.62434872 OK ( 0.14 sec) Cd.inp -4755.162251 OK ( 0.05 sec) Ce.inp -7580.953296 OK ( 0.15 sec) Cf.inp -32945.089 OK ( 0.10 sec) C.inp -37.80045348 OK ( 0.20 sec) Cl.inp -12.014422 OK ( 0.11 sec) Cm.inp -32145.5875 OK ( 0.11 sec) Co.inp -1380.064009 OK ( 0.16 sec) Cr.inp -1048.280115 OK ( 0.39 sec) Cs.inp -7783.852859 OK ( 0.31 sec) Cu.inp -1660.94758 OK ( 0.34 sec) Dy.inp -12424.35925 OK ( 0.24 sec) Er.inp -13365.37635 OK ( 0.21 sec) Es.inp -28975.41815 OK ( 0.05 sec) Eu.inp -11038.90094 OK ( 0.27 sec) Fe.inp -1269.185907 OK ( 0.06 sec) F.inp -24.15593024 OK ( 0.09 sec) Fm.inp -31274.34582 OK ( 0.20 sec) Fr.inp -24256.5335 OK ( 0.22 sec) Ga.inp -141.3051365 OK ( 0.08 sec) Gd.inp -10382.68767 OK ( 0.17 sec) Ge.inp -2076.605271 OK ( 0.38 sec) He.inp -2.855160426 OK ( 0.06 sec) Hf.inp -14315.15786 OK ( 0.12 sec) Hg.inp -18489.96942 OK ( 0.46 sec) H.inp -0.4576486485 OK ( 0.05 sec) Ho.inp -12061.46364 OK ( 0.23 sec) I.inp -6277.337938 OK ( 0.04 sec) In.inp -5742.002592 OK ( 0.28 sec) Ir.inp -16809.39285 OK ( 0.36 sec) K.inp -599.8947678 OK ( 0.05 sec) Kr.inp -1202.23854 OK ( 0.10 sec) La.inp -8907.178393 OK ( 0.09 sec) Li.inp -7.448964316 OK ( 0.06 sec) Lr.inp -33560.76145 OK ( 0.17 sec) Lu.inp -13847.75484 OK ( 0.12 sec) Md.inp -32034.92039 OK ( 0.15 sec) Mg.inp -199.838236 OK ( 0.06 sec) Mn.inp -1148.426746 OK ( 0.20 sec) Mo.inp -7.280764062 OK ( 0.10 sec) Na.inp -162.1643619 OK ( 0.49 sec) Nb.inp -3788.706945 OK ( 0.17 sec) Nd.inp -9285.360557 OK ( 0.40 sec) Ne.inp -128.7412924 OK ( 0.31 sec) Ni.inp -1507.584369 OK ( 0.27 sec) N.inp -54.32439274 OK ( 0.08 sec) No.inp -32781.06299 OK ( 0.09 sec) Np.inp -26324.22702 OK ( 0.09 sec) O.inp -74.91645222 OK ( 0.07 sec) Os.inp -16293.59374 OK ( 0.16 sec) Pa.inp -25009.63765 OK ( 0.16 sec) Pb.inp -19523.62004 OK ( 0.30 sec) Pd.inp -4937.941494 OK ( 0.31 sec) P.inp -341.0254221 OK ( 0.49 sec) Pm.inp -9651.249736 OK ( 0.20 sec) Po.inp -20670.5023 OK ( 0.19 sec) Pr.inp -8895.9693 OK ( 0.12 sec) Pt.inp -16995.85582 OK ( 0.13 sec) Pu.inp -27028.45989 OK ( 0.34 sec) Ra.inp -14723.1044 OK ( 0.06 sec) Rb.inp -2936.319637 OK ( 0.19 sec) Re.inp -15779.78313 OK ( 0.09 sec) Rh.inp -4682.99153 OK ( 0.06 sec) Rn.inp -21819.77638 OK ( 0.32 sec) Ru.inp -4438.88236 OK ( 0.19 sec) Sb.inp -6310.230408 OK ( 0.15 sec) Sc.inp -758.6652874 OK ( 0.13 sec) Se.inp -2401.12096 OK ( 0.24 sec) Si.inp -289.360567 OK ( 0.20 sec) S.inp -398.0932977 OK ( 0.20 sec) Sm.inp -10038.12256 OK ( 0.39 sec) Sn.inp -6019.814832 OK ( 0.22 sec) Sr.inp -3129.388219 OK ( 0.14 sec) Ta.inp -14795.4749 OK ( 0.24 sec) Tb.inp -11229.64912 OK ( 0.14 sec) Tc.inp -4206.714144 OK ( 0.10 sec) Te.inp -6614.277191 OK ( 0.28 sec) Th.inp -24362.66531 OK ( 0.35 sec) Ti.inp -849.0698698 OK ( 0.25 sec) Tl.inp -18964.98039 OK ( 0.14 sec) Tm.inp -12943.67323 OK ( 0.35 sec) U.inp -25598.13038 OK ( 0.45 sec) V.inp -941.6606751 OK ( 0.08 sec) W.inp -15283.01803 OK ( 0.30 sec) Xe.inp -5307.534782 OK ( 0.14 sec) Yb.inp -13395.79405 OK ( 0.14 sec) Y.inp -3333.557346 OK ( 0.11 sec) Zn.inp -1699.535304 OK ( 0.07 sec) Zr.inp -3536.662608 OK ( 0.17 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/ATOM/regtest-1 (13 of 365) done in 20.08 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 5.44 sec) H2O-6.inp -17.14603642 OK ( 2.47 sec) H2-geo-1.inp -0.5853180852 OK ( 2.56 sec) H2-geo-2.inp -1.123652437 OK ( 4.01 sec) H2-geo-3.inp -1.123645498 OK ( 3.58 sec) H2-geo-4.inp -1.091085736 OK ( 11.21 sec) H2-geo-5.inp -1.151548651 OK ( 14.04 sec) Cu.inp -64.51883503 OK ( 8.15 sec) H2O-debug-1.inp -8.120845918 OK ( 6.92 sec) H2O-debug-2.inp -16.00183627 OK ( 7.50 sec) H2O-debug-3.inp -15.74262975 OK ( 4.98 sec) H2O-debug-4.inp -15.74262975 OK ( 3.49 sec) H2O-debug-5.inp -0.5351298661 OK ( 11.78 sec) H2O-debug-6.inp -0.5351259941 OK ( 11.41 sec) H2O-debug-7.inp -34.0112205 OK ( 11.09 sec) H2O-debug-8.inp -0.4829712308 OK ( 5.54 sec) C2H4-meta.inp -14.34745108 OK ( 8.83 sec) test-pdb.inp -115.7799696 OK ( 6.90 sec) H2O+SC.inp - OK ( 5.59 sec) spin_restraint.inp -4.638751144 OK ( 13.18 sec) H2O-meta_g.inp -17.16168354 OK ( 6.82 sec) H2O-meta_hydro.inp -77.65379786 OK ( 13.90 sec) H2O-7.inp -17.14737299 OK ( 2.62 sec) H2O_wavelet_free.inp -16.59417145 OK ( 1.16 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 1.13 sec) H2O_wavelet_XZ.inp -16.58705135 OK ( 1.07 sec) NO2-EFG-1.inp 0.289520635 OK ( 2.91 sec) H2O-8.inp -16.99998002 OK ( 0.76 sec) H2O-9.inp -17.16151289 OK ( 3.10 sec) H.inp -0.4034550831 OK ( 0.72 sec) basis_none_1.inp -17.10979009 OK ( 9.12 sec) basis_none_2.inp -17.1109803 OK ( 2.24 sec) cell-1.inp -21.04955836 OK ( 1.26 sec) cell-2.inp -21.04965587 OK ( 1.10 sec) He3_multi_ddapc.inp -7.583748827 OK ( 6.24 sec) N.inp -9.66927782 OK ( 0.64 sec) N_notfixedMM.inp -9.660800479 OK ( 0.64 sec) h2o-otdiag.inp -17.09951347 OK ( 13.06 sec) h2o-diag.inp -16.10105776 OK ( 0.58 sec) h2o-diag-sub.inp -17.10796281 OK ( 1.17 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 10.62 sec) H2O-extpot.inp -17.14000272 OK ( 3.68 sec) H-extpot.inp 0.3675831492 OK ( 0.59 sec) H2O-analytic_vee.inp -17.16508983 OK ( 3.41 sec) H2O-read_cube.inp -17.16506959 OK ( 2.96 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 6.78 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 1.93 sec) H2O-gapw.inp -17.13880432 OK ( 2.54 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-4 (14 of 365) done in 251.41 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-debug-5 h2o_dip12.inp 0.1975508922 OK ( 14.44 sec) h2o_dip13.inp 0.1490383186 OK ( 5.76 sec) h2o_dip13b.inp 0.1516718316 OK ( 6.61 sec) h2o_dip13c.inp 0.1686271948 OK ( 9.40 sec) h2o_dip14.inp 0.8157458228 OK ( 23.82 sec) h2o_dip15.inp 0.1769969798 OK ( 8.51 sec) h2o_dip15b.inp 0.1532607085 OK ( 14.22 sec) h2o_dip16.inp 0.1571280933 OK ( 5.98 sec) h2o_dip16b.inp 0.1312796511 OK ( 11.22 sec) h2o_dip17.inp 0.1057790503 OK ( 7.87 sec) h2o_dip18.inp 0.1642328389 OK ( 5.28 sec) h2o_dip19.inp 0.1320112225 OK ( 10.02 sec) h2o_dip20.inp 0.2606203972 OK ( 7.46 sec) h2o_dip21.inp 0.176823912 OK ( 5.12 sec) h2o_dip22.inp 0.1352091642 OK ( 7.12 sec) h2o_dip23.inp 0.2926687791 OK ( 6.78 sec) h2o_dip24.inp 0.1434277946 OK ( 12.76 sec) h2o_dip25.inp 0.1490383186 OK ( 4.74 sec) h2o_dip26.inp 0.8571829439 OK ( 26.96 sec) h2o_dip27.inp 0.8535842331 OK ( 18.92 sec) h2o_dip28.inp 0.8448106301 OK ( 18.95 sec) h2o_dip32.inp 0.7482232589 OK ( 14.13 sec) h2o_dip35.inp 0.1522249946 OK ( 6.06 sec) h2o_dip36.inp 0.1522250782 OK ( 12.55 sec) h2o_dip37.inp 0.1477315732 OK ( 15.33 sec) h2o_dip38.inp -0.1578915708 OK ( 27.72 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-debug-5 (15 of 365) done in 307.77 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.18917903 OK ( 28.28 sec) h2o_f22.inp -17.20665852 OK ( 16.15 sec) h2o_f23.inp -16.71305486 OK ( 34.94 sec) h2o_f24.inp -17.20659625 OK ( 32.27 sec) h2o_f26.inp -16.75786294 OK ( 20.91 sec) h2o_f27.inp -16.75663935 OK ( 28.80 sec) h2o_f28.inp -16.74272726 OK ( 20.16 sec) h2o_f29.inp -17.20900691 OK ( 12.71 sec) h2o_f30.inp -17.20340628 OK ( 24.45 sec) h2o_f31.inp -17.21362922 OK ( 26.86 sec) h2o_f32.inp -17.21067863 OK ( 18.75 sec) h2o_f33.inp -16.75717078 OK ( 23.54 sec) h2o_f34.inp -16.75710416 OK ( 24.55 sec) h2o_f35.inp -16.75717078 OK ( 19.41 sec) h2o_f36.inp -16.6827279 OK ( 29.48 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-force-3 (16 of 365) done in 361.26 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 1.62 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 1.29 sec) uo2_shell_nvt.inp -118.4916179 OK ( 1.43 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 2.05 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 1.87 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 1.35 sec) uo2_shell_npti.inp -118.4799803 OK ( 1.47 sec) uo2_shell_npt300.inp -118.4805435 OK ( 1.48 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 0.14 sec) uo2_nvt-1.inp -14.81870643 OK ( 0.39 sec) uo2_nvt.inp -14.81239534 OK ( 0.39 sec) uo2_nvt_0.inp -0.400382176 OK ( 0.64 sec) uo2_nvt_1.inp -7.090952132 OK ( 0.21 sec) uo2_nvt_2.inp -7.086975166 OK ( 0.75 sec) uo2_nvt_3.inp -7.079331274 OK ( 0.77 sec) uo2_nvt_4.inp -7.083256549 OK ( 0.68 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 1.79 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 1.54 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 1.69 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 1.37 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 1.75 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 1.52 sec) uo2_shell_nve_shnose.inp -118.4865997 OK ( 2.03 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 1.20 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 1.20 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 1.23 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 1.30 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 1.44 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 1.34 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 1.50 sec) uo2_shell_npe_2res.inp -118.4476114 OK ( 1.62 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 1.45 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 1.58 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 1.67 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 1.47 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 2.99 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 2.80 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 3.83 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 3.35 sec) uo2_shell_nve_dsc.inp -117.6743976 OK ( 2.33 sec) uo2_shell_npt_dsc.inp -118.0682365 OK ( 5.71 sec) uo2_shell_nve_zbl.inp -118.4823043 OK ( 2.22 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 2.38 sec) UO2-4x4x4-core-forces.inp 5.427999e-12 OK ( 1.03 sec) UO2-4x4x4-core-shell-debug.inp 2.350679e-06 OK ( 1.29 sec) UO2-4x4x4-shell-forces.inp 7.131727e-12 OK ( 1.18 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 1.23 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.22 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 0.41 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 0.20 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 0.22 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 0.23 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 0.21 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 0.21 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-7-1 (17 of 365) done in 77.27 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hfx H2O-hfx-1.inp -75.88215405 OK ( 3.99 sec) H2O-hfx-2.inp -75.88215405 OK ( 2.44 sec) H2O-hfx-3.inp -75.9481666 OK ( 2.62 sec) CH-hfx-md.inp -38.26470346 OK ( 12.21 sec) CH-hfx-md-2.inp -38.26470346 OK ( 6.61 sec) H2O_pw.inp -3.790936332 OK ( 5.53 sec) H2O_pw_a.inp -3.859607725 OK ( 3.63 sec) H2O_pw_b.inp -1.922514227 OK ( 3.35 sec) 4H2O-disk.inp -303.0074786 OK ( 13.45 sec) 4H2O-mix-disk-ram.inp -303.0074786 OK ( 5.00 sec) 4H2O-mix-disk-ram-on-the-fly.inp -303.0074786 OK ( 10.04 sec) H2-hfx-rtp.inp -0.7669353208 OK ( 9.00 sec) H2-hfx-emd.inp -0.7669356591 OK ( 6.58 sec) H2O-hfx-emd.inp -16.87592804 OK ( 29.44 sec) H2O-hfx-emd-restart.inp -16.87592804 OK ( 9.03 sec) H2O-hfx-emd-ngs.inp -15.85810933 OK ( 10.79 sec) H2O-hfx-atprop.inp -16.95511513 OK ( 2.38 sec) H2O-hfx-ls-emd.inp -16.83980279 OK ( 19.48 sec) H2O-hfx-ls-rtp.inp -16.83980778 OK ( 10.63 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778 OK ( 10.57 sec) H2O-hfx-ls-emd-bch.inp -16.8398024 OK ( 17.04 sec) H2O-hfx-ls-emd-ngs.inp -16.78607911 OK ( 33.66 sec) H2-full.inp -8.522369091 OK ( 4.11 sec) H2-ADMM-full.inp -8.855712553 OK ( 4.79 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hfx (18 of 365) done in 236.35 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rtp-5 H2O-dens-pulse-1.inp -17.16754063 OK ( 10.10 sec) H2O-dens-pulse-2.inp -17.17094396 OK ( 3.11 sec) H2O-dens-pulse-3.inp -17.17097877 OK ( 3.27 sec) H2O-dens-pulse-4.inp -17.17778822 OK ( 3.06 sec) H2O-dens-pulse-5.inp -17.16699565 OK ( 3.12 sec) H2O-uks-dens-pulse-1.inp -17.16754063 OK ( 5.15 sec) H2O-uks-dens-pulse-2.inp -17.17094397 OK ( 4.34 sec) H2O-uks-dens-pulse-3.inp -17.17097877 OK ( 5.25 sec) H2O-uks-dens-pulse-4.inp -17.17778822 OK ( 6.03 sec) H2O-uks-dens-pulse-5.inp -17.16699568 OK ( 6.27 sec) H2O-charged-dens-pulse-1.inp -16.80277137 OK ( 8.94 sec) H2O-charged-dens-pulse-2.inp -16.80344506 OK ( 6.68 sec) H2O-charged-dens-pulse-3.inp -16.80402085 OK ( 6.51 sec) H2O-charged-dens-pulse-4.inp -16.81031776 OK ( 5.84 sec) H2O-charged-dens-pulse-5.inp -16.80215385 OK ( 6.22 sec) H2O-wfn-mix-dens-pulse-1.inp -16.80397943 OK ( 48.04 sec) H2O-mom-dens-pulse-1.inp -16.77310344 OK ( 19.56 sec) H2O-periodic-dens-pulse-1.inp -17.17071489 OK ( 5.94 sec) H2O-periodic-dens-pulse-2.inp -17.16724674 OK ( 5.71 sec) si8-smearing-rtp-dens.inp -31.02203456 OK ( 13.75 sec) si8-smearing-rtp-dens-pulse-1.inp -30.97735046 OK ( 13.87 sec) H2O-dens-restart.inp -17.17842705 OK ( 1.69 sec) H2O-uks-dens-restart.inp -17.17842705 OK ( 2.40 sec) H2O-charged-dens-restart.inp -16.81087707 OK ( 2.85 sec) H2O-periodic-dens-restart.inp -17.17819966 OK ( 2.42 sec) si8-smearing-rtp-dens-restart.inp -31.00986183 OK ( 6.08 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rtp-5 (19 of 365) done in 206.18 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-debug-6 h2o_check1.inp 0.9089276367 OK ( 13.50 sec) h2o_check2.inp 5.8e-07 OK ( 9.27 sec) h2o_dip40.inp - OK ( 13.25 sec) h2o_dip41.inp - OK ( 8.36 sec) h2o_dip42.inp - OK ( 9.46 sec) h2o_dip43.inp - OK ( 21.97 sec) ch2o_dip44.inp - OK ( 30.40 sec) ch2o_dip45.inp - OK ( 9.63 sec) ch2o_dip46.inp - OK ( 20.32 sec) ch2o_dip47.inp - OK ( 16.48 sec) h2o_xc_dip40.inp - OK ( 9.89 sec) h2o_xc_dip41.inp - OK ( 13.02 sec) h2o_xc_dip42.inp - OK ( 14.08 sec) h2o_xc_dip43.inp - OK ( 34.05 sec) ch2o_xc_dip44.inp - OK ( 17.90 sec) ch2o_xc_dip45.inp - OK ( 15.67 sec) ch2o_xc_dip46.inp - OK ( 24.71 sec) ch2o_xc_dip47.inp - OK ( 14.94 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-debug-6 (20 of 365) done in 296.88 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-debug-7 ch2o_gapw_t1.inp 48.32217358 OK ( 23.25 sec) ch2o_gapw_t2.inp 52.30346377 OK ( 15.52 sec) ch2o_gapw_t3.inp 51.40199092 OK ( 19.73 sec) ch2o_gapw_t4.inp 50.96235797 OK ( 34.43 sec) h2o_gapw_t5.inp 10.73255914 OK ( 18.80 sec) h2o_gapw_t6.inp 15.47954145 OK ( 24.51 sec) h2o_gapw_t7.inp 9.9903399 OK ( 43.35 sec) ch2o_gapw_xc_t1.inp 53.13445204 OK ( 30.19 sec) ch2o_gapw_xc_t2.inp 52.29886983 OK ( 39.38 sec) ch2o_gapw_xc_t3.inp 51.39783083 OK ( 26.24 sec) ch2o_gapw_xc_t4.inp 50.95886486 OK ( 25.05 sec) h2o_gapw_xc_t5.inp 10.80043069 OK ( 11.06 sec) h2o_gapw_xc_t6.inp 9.937815345 OK ( 37.84 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-debug-7 (21 of 365) done in 349.34 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-force h2o_f01.inp -16.9707221 OK ( 30.03 sec) h2o_f02.inp -17.00582466 OK ( 20.84 sec) h2o_f03.inp -17.00548875 OK ( 19.46 sec) h2o_f04.inp -17.10679698 OK ( 14.31 sec) h2o_f05.inp -17.09136193 OK ( 10.01 sec) h2o_f06.inp -16.55487975 OK ( 43.55 sec) h2o_f07.inp -17.00806156 OK ( 51.18 sec) h2o_f08.inp -17.12526296 OK ( 17.53 sec) h2o_f09.inp -17.21975281 OK ( 18.01 sec) h2o_f10.inp -17.0295482 OK ( 14.31 sec) h2o_f10b.inp -17.08503046 OK ( 18.49 sec) h2o_tddfpt_newtonx.inp -17.22207884 OK ( 18.53 sec) h2o_statefollow.inp -17.23201552 OK ( 11.38 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-force (22 of 365) done in 287.66 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-opt geo_opt_bfgs.inp -35.28242207 OK ( 0.78 sec) geo_opt_cg_2pnt.inp -35.28242212 OK ( 0.47 sec) geo_opt_cg_fit.inp -35.28242213 OK ( 1.10 sec) geo_opt_cg_gold.inp -35.28242213 OK ( 1.02 sec) geo_opt_lbfgs.inp -35.28242213 OK ( 0.29 sec) cell_opt_direct_bfgs.inp -35.64408421 OK ( 1.80 sec) cell_opt_direct_cg_2pnt.inp -35.64408421 OK ( 1.33 sec) cell_opt_direct_cg_gold.inp -35.6440842 OK ( 4.17 sec) cell_opt_direct_lbfgs.inp -35.6440842 OK ( 0.55 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.64408417 OK ( 6.28 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.64408415 OK ( 2.47 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.6440842 OK ( 5.94 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.6440842 OK ( 3.78 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.6440842 OK ( 1.85 sec) cs_geo_opt_bfgs.inp -34.16577569 OK ( 1.23 sec) cs_geo_opt_cg_2pnt.inp -34.16577586 OK ( 0.65 sec) cs_geo_opt_cg_fit.inp -34.16577584 OK ( 1.66 sec) cs_geo_opt_cg_gold.inp -34.16577584 OK ( 1.57 sec) cs_geo_opt_lbfgs.inp -34.16577567 OK ( 0.31 sec) cs_cell_opt_direct_bfgs.inp -34.18739587 OK ( 1.95 sec) cs_cell_opt_direct_cg_2pnt.inp -34.18739587 OK ( 1.18 sec) cs_cell_opt_direct_cg_gold.inp -34.18739587 OK ( 3.22 sec) cs_cell_opt_direct_lbfgs.inp -34.18739587 OK ( 0.67 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.18739492 OK ( 3.06 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.1873957 OK ( 1.47 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.18739586 OK ( 3.10 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.18739586 OK ( 1.74 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.18739579 OK ( 1.07 sec) mc_cs_geo_opt_lbfgs.inp -136.6631049 OK ( 0.53 sec) cell_sym_cubic.inp -129.1224791 OK ( 1.83 sec) cell_sym_hexagonal_gamma_120.inp -129.0520653 OK ( 2.59 sec) cell_sym_hexagonal_gamma_60.inp -129.0520653 OK ( 2.60 sec) cell_sym_hexagonal.inp -129.0520653 OK ( 2.41 sec) cell_sym_monoclinic.inp -129.2863703 OK ( 2.29 sec) cell_sym_monoclinic_gamma_ab.inp -129.2369267 OK ( 2.30 sec) cell_sym_none.inp -129.2863703 OK ( 2.53 sec) cell_sym_orthorhombic.inp -129.2863695 OK ( 1.84 sec) cell_sym_rhombohedral.inp -129.0343711 OK ( 1.66 sec) cell_sym_tetragonal_ab.inp -129.2369243 OK ( 1.78 sec) cell_sym_tetragonal_ac.inp -129.2219513 OK ( 1.84 sec) cell_sym_tetragonal_bc.inp -129.1231861 OK ( 1.67 sec) cell_sym_tetragonal.inp -129.2369243 OK ( 1.79 sec) cell_sym_triclinic.inp -129.2863702 OK ( 2.32 sec) cell_opt_constraint_none.inp -1210.562919 OK ( 1.51 sec) cell_opt_constraint_xy.inp -1210.460826 OK ( 1.97 sec) cell_opt_constraint_z.inp -1210.524637 OK ( 1.47 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-opt (23 of 365) done in 89.65 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-as-1 h2_gapw_2-2.inp:E_total -1.127034819 OK ( 5.87 sec) h2_gapw_2-2.inp:M092 4.08763868 OK ( 5.87 sec) h2_gapw_2-3.inp:E_total -1.127034819 OK ( 3.37 sec) h2_gapw_2-3.inp:M092 6.34131299 OK ( 3.37 sec) h2_gapw_2-4.inp:E_total -1.127034819 OK ( 2.60 sec) h2_gapw_2-4.inp:M092 10.57998079 OK ( 2.60 sec) h2_gapw_pp_2-2.inp:E_total -1.126093432 OK ( 2.35 sec) h2_gapw_pp_2-2.inp:M092 4.08440577 OK ( 2.35 sec) h2_gapw_pp_2-3.inp:E_total -1.126093432 OK ( 2.53 sec) h2_gapw_pp_2-3.inp:M092 6.33491633 OK ( 2.53 sec) h2_gapw_pp_2-4.inp:E_total -1.126093432 OK ( 2.83 sec) h2_gapw_pp_2-4.inp:M092 10.58498318 OK ( 2.83 sec) h2_gpw_pp_2-2.inp:E_total -1.12622646 OK ( 1.94 sec) h2_gpw_pp_2-2.inp:M092 4.08481739 OK ( 1.94 sec) h2_gpw_pp_2-3.inp:E_total -1.12622646 OK ( 2.22 sec) h2_gpw_pp_2-3.inp:M092 6.33543946 OK ( 2.22 sec) h2_gpw_pp_2-4.inp:E_total -1.12622646 OK ( 2.51 sec) h2_gpw_pp_2-4.inp:M092 10.58533205 OK ( 2.51 sec) h2o_gapw_2-2.inp:E_total -76.01197041 OK ( 9.57 sec) h2o_gapw_2-2.inp:M092 77.48403318 OK ( 9.57 sec) ch2_gapw_2-3.inp:E_total -38.91914381 OK ( 5.35 sec) ch2_gapw_2-3.inp:M092 50.38752329 OK ( 5.35 sec) ch2_gapw_pp_2-3.inp:E_total -6.516462275 OK ( 8.54 sec) ch2_gapw_pp_2-3.inp:M092 17.95445524 OK ( 8.54 sec) ch2_gpw_pp_2-3.inp:E_total -6.516829326 OK ( 5.60 sec) ch2_gpw_pp_2-3.inp:M092 17.95513292 OK ( 5.60 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-as-1 (24 of 365) done in 110.60 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/DFTB/regtest-scc ch2o-1.inp -5.762509627 OK ( 5.01 sec) ch2o-2.inp -5.750873689 OK ( 0.32 sec) ch2o-3.inp -5.754630608 OK ( 1.44 sec) H+.inp 0.2349995295 OK ( 0.48 sec) ch2o-4.inp -5.750873916 OK ( 3.80 sec) ch2o-5.inp -5.754630732 OK ( 6.85 sec) ch2o.inp -5.750873918 OK ( 0.28 sec) ch2o-r.inp -5.750873918 OK ( 0.15 sec) ch2o-p.inp -5.750873918 OK ( 2.28 sec) co.inp -5.049808951 OK ( 1.24 sec) h2o-1.inp -130.5570116 OK ( 6.71 sec) h2o-2.inp -130.5467146 OK ( 1.74 sec) h2o-3.inp -130.5425 OK ( 6.57 sec) h2o-4.inp -130.557012 OK ( 2.59 sec) h2o.inp -130.4137813 OK ( 1.11 sec) h2o_hb_corr.inp -12.22019538 OK ( 14.25 sec) ch2o-ot1.inp -5.758177607 OK ( 0.49 sec) ch2o-ot2.inp -5.753139362 OK ( 0.59 sec) ch2o-ot3.inp -5.742387139 OK ( 0.64 sec) ch2o-ot4.inp -5.714822833 OK ( 0.47 sec) ch2o-ot6.inp -5.757344963 OK ( 0.51 sec) h2o-5.inp -130.5570116 OK ( 2.30 sec) test-lsd.inp -5.758787025 OK ( 2.35 sec) fa_atprop.inp -5.754630732 OK ( 0.79 sec) fa2_atprop.inp -5.750873918 OK ( 0.16 sec) h2o_atprop.inp -130.5560941 OK ( 6.61 sec) h2o_md.inp -130.4351152 OK ( 4.73 sec) h2o_emd.inp -4.065227542 OK ( 12.14 sec) h2o_rtp.inp -4.065528557 OK ( 3.55 sec) c2h2_emd_mix.inp -3.915844418 OK ( 23.01 sec) h2o_hb_corr_1.inp -12.22019538 OK ( 8.90 sec) h2o_hb_corr_2.inp -12.22963139 OK ( 7.95 sec) h2o_disp1.inp -130.4137813 OK ( 1.80 sec) h2o_disp2.inp -130.7583561 OK ( 1.18 sec) h2o_disp3.inp -130.7654298 OK ( 3.57 sec) h2o-6.inp -131.2533725 OK ( 7.12 sec) h2o-7.inp -131.2653676 OK ( 7.76 sec) h2o-atprop1.inp -130.7776363 OK ( 4.34 sec) h2o-atprop2.inp -131.6809955 OK ( 4.17 sec) h2o-atprop3.inp -131.3346589 OK ( 4.50 sec) c_kp1.inp -13.76936385 OK ( 1.76 sec) c_kp2.inp -13.76786046 OK ( 1.97 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/DFTB/regtest-scc (25 of 365) done in 168.17 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-3 H+.inp 0.01842623371 OK ( 1.50 sec) H+.TI.inp 0.01842623371 OK ( 0.62 sec) He2H-.inp -0.6421958451 OK ( 1.34 sec) H+-bloechl.inp 0.01842328533 OK ( 0.39 sec) He2H-bloechl-md.inp -0.5385580772 OK ( 1.03 sec) He2H-bloechl.inp -0.3399844872 OK ( 0.36 sec) H2O-bloechl.inp -17.15579834 OK ( 3.92 sec) H2O-bloechl-Spl.inp -17.15578543 OK ( 2.19 sec) H2O-bloechl-restraint.inp -17.14839328 OK ( 2.73 sec) CN.inp 0.751382 OK ( 2.54 sec) rsgrid-dist-1.inp -1.71460241 OK ( 6.03 sec) 2H2O_bsse.inp -0.000221 OK ( 5.50 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.11 sec) 3H2O_bsse.inp -1.271011 OK ( 7.22 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 4.82 sec) OH-H2O-bsse.inp -0.112213 OK ( 30.55 sec) H2O-langevin-1.inp -17.14549194 OK ( 1.75 sec) H2O-langevin-2.inp -17.14566019 OK ( 1.20 sec) H2O-ref-1.inp -17.14023455 OK ( 1.63 sec) H2O-ref-2.inp -17.14023456 OK ( 1.29 sec) H2O-ata.inp -17.14619635 OK ( 1.58 sec) CN-lowdin.inp 1 OK ( 1.44 sec) H-ROKS.inp -0.4743734409 OK ( 1.43 sec) N-ROKS.inp -9.728618982 OK ( 1.88 sec) O2-ROKS.inp -31.8628925 OK ( 5.32 sec) H+solv1.inp -0.1046040392 OK ( 1.58 sec) H2O-solv.inp -14.76967242 OK ( 2.31 sec) H2O-solv2.inp -14.76967242 OK ( 2.38 sec) H2O-xc_none.inp -13.34544294 OK ( 4.70 sec) dynamics.inp -15.53408184 OK ( 0.76 sec) CH3OH.inp - OK ( 3.71 sec) rsgrid-dist-2.inp -17.15330029 OK ( 2.29 sec) rsgrid-dist-3.inp -16.47649111 OK ( 11.71 sec) dynamics-2.inp -17.19699428 OK ( 1.55 sec) ghost_overlap.inp -17.10554013 OK ( 2.51 sec) ghost_overlap_vdw.inp -17.1056153 OK ( 1.12 sec) NO2-mulliken.inp 1 OK ( 2.98 sec) NO2-lowdin.inp 1 OK ( 3.18 sec) O2-UKS-GPW-relax_multip.inp -31.8650921 OK ( 1.14 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069 OK ( 5.19 sec) O2-UKS-OTdiag-relax_multip.inp -31.8650921 OK ( 41.64 sec) CeO2.inp -64.41562845 OK ( 6.83 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-3 (26 of 365) done in 184.97 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 10.74 sec) H2O_pao_exp.inp -17.20270083 OK ( 40.21 sec) H2O_pao_fock.inp -17.20270081 OK ( 94.11 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 197.77 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 1.00 sec) H2O_pao_gth.inp -17.20268475 OK ( 91.67 sec) H2O_pao_equi.inp -17.20270084 OK ( 42.22 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 1.42 sec) H2O_pao_exp_cluster_MD.inp -17.20232034 OK ( 82.56 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 27.92 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 27.45 sec) H2O_pao_rotinv_hybrid.inp -17.20269407 OK ( 76.15 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 6.28 sec) H2O_pao_equi_hybrid.inp -17.20270083 OK ( 11.70 sec) H2O_ref2.inp -17.20282238 OK ( 1.71 sec) H2O_pao_rotinv_restart.inp -17.20281135 OK ( 1.68 sec) H2O_pao_check_grad.inp - OK ( 28.67 sec) H2O_pao_mixing.inp -17.20469795 OK ( 25.45 sec) H2O_pao_minimal.inp -17.14003123 OK ( 1.64 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-pao-2 (27 of 365) done in 770.34 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-12 water_3_dist_2.inp -0.000146090953 OK ( 0.87 sec) water_3_dist_3.inp 0.001256719512 OK ( 0.75 sec) water32_hbonds_3.inp -0.01539837161 OK ( 0.16 sec) water32_hbonds_4.inp -0.03060673736 OK ( 0.16 sec) water_massive.inp -6.436711303 OK ( 1.03 sec) water_3_dist_startC.inp -0.0001451899739 OK ( 0.74 sec) acn-3.inp - OK ( 0.78 sec) H2O-fixd-rest.inp 0.002703398955 OK ( 0.34 sec) H2O-fixd-rest-2.inp 0.001136167678 OK ( 0.66 sec) H2O-restraint_1.inp 0.003024104397 OK ( 0.54 sec) H2O-restraint_2.inp 0.005490277321 OK ( 0.31 sec) ethene_colv3.inp 0.004442206606 OK ( 0.77 sec) nh3_4x6_fixd.inp -0.6144864768 OK ( 0.36 sec) water_3_g3x3_fxd.inp -0.0001516805424 OK ( 0.36 sec) test_pair.inp -0.138093944 OK ( 0.07 sec) test_ub1.inp 3.217393655 OK ( 0.04 sec) test_ub2.inp 2.58076086 OK ( 0.04 sec) mfi.inp 0.4338551681 OK ( 0.79 sec) water_3_dist_inter.inp 0.003135908313 OK ( 0.73 sec) water_3_dist_inter2.inp -0.0001504164311 OK ( 0.87 sec) water_3_dist_mix.inp 0.002370362958 OK ( 0.93 sec) H2O-constr_1_ext.inp -2.152502332e-05 OK ( 0.22 sec) H2O-restraint_1_ext.inp 0.003024104397 OK ( 0.24 sec) nh3_4x6_ext.inp -0.448911309 OK ( 0.51 sec) nh3_r4x6_ext.inp -0.4483195094 OK ( 0.40 sec) water_3_g3x3_ext.inp 0.003856618103 OK ( 0.77 sec) water_3_rg3x3_ext.inp 0.001134477568 OK ( 0.68 sec) H2OFe-5_75-3.inp -4.684421864 OK ( 0.92 sec) H2OFe-5_75-4.inp -4.637099051 OK ( 1.06 sec) H2OFe-5_75-5.inp -4.637099051 OK ( 0.88 sec) H2OFe-5_75-6.inp -4.841202702 OK ( 0.96 sec) H2OFe-5_75-7.inp -5.065014024 OK ( 0.85 sec) water_3_dist_2_restr.inp 0.0007059662041 OK ( 0.88 sec) interface.inp -0.5822429949 OK ( 0.11 sec) interface-2.inp - OK ( 0.09 sec) mfi_geo.inp 0.1229559807 OK ( 0.55 sec) mfi_geo2.inp 0.0119785072 OK ( 0.91 sec) mfi_geo3.inp 3.9863e-06 OK ( 1.21 sec) nh3_fixd_x.inp -0.5519559553 OK ( 0.68 sec) nh3_fixd_xy.inp -0.5582159025 OK ( 0.70 sec) nh3_fixd_y.inp -0.5467659097 OK ( 0.62 sec) nh3_fixd_z.inp -0.5588738068 OK ( 0.47 sec) argon_opt_cell.inp -0.1961397926 OK ( 32.02 sec) argon_opt_cell_ks.inp -0.1951723596 OK ( 24.38 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.67 sec) Si_tersoff.inp -4.927865245 OK ( 6.36 sec) nptf_ortho.inp -1.680093647 OK ( 0.51 sec) nptf_ortho_screen.inp -1.680870795 OK ( 0.52 sec) bonded-1.inp 0.00163326996 OK ( 0.18 sec) bonded-2.inp -0.3217066708 OK ( 0.15 sec) ch4legendre.inp 0.0003377303299 OK ( 0.04 sec) bonded-3.inp 0.00168535489 OK ( 0.13 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-12 (28 of 365) done in 89.95 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ec-force N2_t01.inp -19.81197882 OK ( 9.63 sec) N2_t02.inp -19.92015749 OK ( 8.13 sec) N2_t03.inp -19.81227606 OK ( 7.69 sec) N2_t04.inp -19.91950765 OK ( 5.41 sec) N2_t05.inp -19.92196332 OK ( 8.63 sec) N2_t06.inp -19.81202341 OK ( 10.09 sec) N2_t07.inp -19.97100201 OK ( 7.38 sec) N2_t08.inp -20.08500709 OK ( 5.44 sec) N2_t08b.inp -20.08500712 OK ( 5.00 sec) N2_t09.inp -20.0881886 OK ( 6.45 sec) N2_t10.inp -20.09743648 OK ( 7.95 sec) N2_t11.inp -19.90321548 OK ( 18.58 sec) N2_t12.inp -19.92765986 OK ( 17.13 sec) N2_t13.inp -19.90313781 OK ( 13.47 sec) N2_t14.inp -19.92723221 OK ( 17.01 sec) N2_t15.inp -19.91843271 OK ( 4.81 sec) N2_t16.inp -19.9184327 OK ( 3.80 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ec-force (29 of 365) done in 156.58 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08499356 OK ( 24.95 sec) h2o_f12.inp -17.23314439 OK ( 8.62 sec) h2o_f13.inp -17.21133582 OK ( 24.93 sec) h2o_f14.inp -17.07269324 OK ( 29.13 sec) h2o_f15.inp -17.18915026 OK ( 12.07 sec) h2o_f16.inp -17.18920549 OK ( 11.69 sec) h2o_f17.inp -17.20475909 OK ( 13.50 sec) h2o_f18.inp -16.70951394 OK ( 27.81 sec) h2o_f19.inp -17.21016953 OK ( 29.96 sec) h2o_f20.inp -17.18911877 OK ( 10.66 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-force-2 (30 of 365) done in 193.33 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/xTB/regtest-gfn1-d ch2o_t01.inp - OK ( 4.57 sec) ch2o_t02.inp - OK ( 0.85 sec) ch2o_t03.inp - OK ( 4.25 sec) ch2o_t04.inp - OK ( 2.89 sec) ch2o_t05.inp - OK ( 3.22 sec) ch2o_t06.inp - OK ( 5.46 sec) ch2o_t07.inp - OK ( 4.14 sec) ch2o_t08.inp - OK ( 4.18 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/xTB/regtest-gfn1-d (31 of 365) done in 29.58 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-1 Ar.inp -21.04944231 OK ( 3.36 sec) NO2_lsd.inp -41.80953287 OK ( 6.97 sec) Ar-2.inp -21.04944231 OK ( 3.52 sec) Ar-3.inp -21.04610872 OK ( 5.42 sec) Ar-4.inp -21.0235417 OK ( 4.93 sec) Ar-5.inp -20.99356123 OK ( 3.57 sec) pyridine.inp -57.88808977 OK ( 6.23 sec) Ar-12.inp -20.98454527 OK ( 2.86 sec) Ar-6.inp -63.10192148 OK ( 3.19 sec) Ar-7.inp -63.10192148 OK ( 3.59 sec) Ar-8.inp -63.10192148 OK ( 3.31 sec) Ar-9.inp -63.29915444 OK ( 3.45 sec) Ar-10.inp -63.29916456 OK ( 3.72 sec) Ar-11.inp -63.29916456 OK ( 3.57 sec) Ar-13.inp -21.1988777 OK ( 4.21 sec) K2.inp -0.3765297932 OK ( 4.84 sec) H2.inp -1.06345575 OK ( 4.06 sec) H2O-geoopt.inp -17.15265559 OK ( 5.40 sec) H2O-fixed.inp -17.15247383 OK ( 5.91 sec) h2o_dip_berry.inp 2.916463 OK ( 7.86 sec) h2o_dip_iso.inp 2.8853975 OK ( 7.80 sec) H2-inpp.inp - OK ( 3.89 sec) vdW_PP_GRIMME.inp -0.002910714182 OK ( 4.09 sec) core_pp_1.inp -17.06757317 OK ( 4.25 sec) core_pp_2.inp -16.52445511 OK ( 6.84 sec) vdW_PP_GRIMME_p1.inp -0.001365184193 OK ( 2.74 sec) vdW_PP_GRIMME_p2.inp -0.03685997321 OK ( 3.90 sec) Ar-fine-1.inp -21.10344502 OK ( 2.74 sec) H2O-none.inp -17.64549062 OK ( 4.47 sec) H2O-noheader.inp -17.64549062 OK ( 4.27 sec) h4.t1.inp -2.092710011 OK ( 3.25 sec) h4.t2.inp -1.169085773 OK ( 3.74 sec) h4.t3.inp -2.027288092 OK ( 3.48 sec) h4.t4.inp 2.205453342 OK ( 3.75 sec) h4.t5.inp -2.092710011 OK ( 3.33 sec) h2.t1.inp -1.136675562 OK ( 8.91 sec) h2.t2.inp -1.136675562 OK ( 8.09 sec) Li2-0-SCF-PBE.inp -3.497947795 OK ( 15.60 sec) Li2-1-nSCF-EV.inp -3.564447116 OK ( 4.20 sec) Li2-2-nSCF-EV93.inp -3.888849127 OK ( 4.23 sec) Li2-3-nSCF-EV93.inp 0.05449668078 OK ( 4.64 sec) Li2-4-nSCF-EV93.inp -0.1289939049 OK ( 4.23 sec) Ne_debug.inp -34.3345711 OK ( 6.41 sec) ghost_md.inp - OK ( 3.47 sec) hf.inp -19.51410572 OK ( 14.11 sec) He_PBE.inp -1.143985245 OK ( 4.82 sec) h2q.inp -0.7616221059 OK ( 3.64 sec) moldip_voronoi.inp -41.88176215 OK ( 15.38 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-1 (32 of 365) done in 250.28 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ot C2H4-init.inp -12.67942274 OK ( 7.01 sec) C2H4.inp -13.40496397 OK ( 8.08 sec) He2_ddapc_constraint.inp -5.113234316 OK ( 13.65 sec) He2_ddapc_constraint-2.inp -5.112969717 OK ( 10.42 sec) He2_ddapc_constraint-3.inp -7.964701061 OK ( 10.57 sec) He2_none.inp -5.143079554 OK ( 4.01 sec) He2_none_full_all.inp -5.146353192 OK ( 5.64 sec) He2_none_full_single.inp -5.146353217 OK ( 3.72 sec) He2_none_full_inverse.inp -5.146353218 OK ( 4.88 sec) He2_lumos.inp - OK ( 21.31 sec) H2O-geo-ot-evals.inp -17.05700904 OK ( 4.88 sec) H2O-geo-ot-mols.inp -33.7861176 OK ( 11.27 sec) H2O-geo-ot-pdos.inp -17.1108814 OK ( 8.16 sec) H2O-geo-pdos.inp -17.11090886 OK ( 4.56 sec) H2O-geo-pdos_comp.inp -17.11090886 OK ( 23.15 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.1108814 OK ( 22.66 sec) H2O-geo-pdos_comp_list.inp -17.11090886 OK ( 8.58 sec) H2O-geo-ot-lumo-all.inp -17.11058846 OK ( 16.95 sec) sic_ddapc_rt.inp -13.49667031 OK ( 2.73 sec) He2_ddapc_constraint-4.inp -5.113291351 OK ( 8.47 sec) H2-BECKE-MD.inp -1.223433532 OK ( 14.57 sec) H2-diffBECKE-ET_coupling.inp -1.242579463 OK ( 13.16 sec) sic_energy.inp -16.81972555 OK ( 10.19 sec) C2H4-elf.inp -13.40989428 OK ( 1.80 sec) He_a_xyz.inp -2.798929716 OK ( 0.52 sec) He_a_xz.inp -2.798927851 OK ( 0.47 sec) He_a_yz.inp -2.798927851 OK ( 0.46 sec) He_a_xy.inp -2.798927851 OK ( 0.52 sec) He_a_x.inp -2.798929886 OK ( 0.49 sec) He_a_y.inp -2.798929886 OK ( 0.48 sec) He_a_z.inp -2.798929886 OK ( 0.41 sec) H2O-geo-dos-1.inp -17.11090886 OK ( 6.23 sec) H2O-geo-dos-2.inp -17.11090886 OK ( 5.32 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ot (33 of 365) done in 255.32 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-embed H2O_H2_pbe.inp -18.32163639 OK ( 28.16 sec) H2O_H2_pbe_mp2.inp -18.31785125 OK ( 36.82 sec) H2O_H2_pbe_rpa_restart.inp -18.36108568 OK ( 14.73 sec) H2_H4_pbe_pbe0_const_pot.inp -2.07842841 OK ( 18.18 sec) H_H_pbe_pbe0_triplet.inp -0.9402972347 OK ( 8.70 sec) H_H_pbe_pbe0_triplet_restart.inp -0.9402972346 OK ( 8.61 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185 OK ( 18.37 sec) H2O_H2_pbe_grid.inp -18.32462498 OK ( 16.10 sec) H_H_pbe_pbe0_triplet_grid.inp -0.9402882654 OK ( 8.33 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.9402882654 OK ( 9.25 sec) H_H_given_embed.inp -0.4908067895 OK ( 2.77 sec) H2O_H2_pbe_baerends_uks.inp -18.32467602 OK ( 27.04 sec) H2O_H2_pbe_FAB.inp -18.38265854 OK ( 16.70 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-embed (34 of 365) done in 213.75 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.46109648 OK ( 0.19 sec) UO2-2x2x2-coord-scaled-3.inp -77.46109648 OK ( 0.20 sec) UO2-2x2x2-binary_restart-1.inp -77.45103639 OK ( 0.65 sec) UO2-2x2x2-binary_restart-2.inp -77.42681912 OK ( 0.36 sec) UO2-2x2x2-binary_restart-3.inp -77.40127266 OK ( 0.42 sec) UO2-2x2x2-binary_restart-4.inp -77.38419055 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.4960493 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.4668269 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.4366645 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.4199162 OK ( 0.67 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.45103642 OK ( 0.44 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.42681855 OK ( 0.39 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.4012713 OK ( 0.51 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.38418908 OK ( 0.55 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.4960497 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.4668267 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.4366635 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.4199144 OK ( 0.60 sec) UO2-switch2binary_restart-1.inp -77.42630215 OK ( 0.53 sec) UO2-switch2binary_restart-2.inp -77.37944057 OK ( 0.51 sec) UO2-switch2binary_restart-3.inp -77.3721605 OK ( 0.62 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.4211841 OK ( 0.70 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437601 OK ( 0.63 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.4369699 OK ( 1.81 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.4402982 OK ( 1.82 sec) UO2-2x2x2-non-harm-cs.inp -118.4712072 OK ( 1.23 sec) UO2-2x2x2-genpot_units.inp -77.46109643 OK ( 0.43 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.44736163 OK ( 0.42 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.42355055 OK ( 0.76 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.4966764 OK ( 0.42 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468201 OK ( 1.73 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.45104347 OK ( 0.41 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.42293359 OK ( 0.78 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.5083796 OK ( 0.44 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726 OK ( 1.32 sec) UO2-2x2x2-cascade-1.inp -77.22332465 OK ( 1.90 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.45104347 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.40035438 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.45103639 OK ( 0.48 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.4630668 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.40215717 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.44736163 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476 OK ( 0.51 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.40061412 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.45103639 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.4630674 OK ( 0.50 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.4021626 OK ( 0.45 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.44841677 OK ( 0.67 sec) UO2-2x2x2-geo_opt-cg.inp -77.44841677 OK ( 0.26 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.44841677 OK ( 0.29 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.5301588 OK ( 1.16 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.5301588 OK ( 0.28 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.5301588 OK ( 0.32 sec) UO2-4x4x4-fixd.inp -619.5881548 OK ( 0.85 sec) UO2-4x4x4-cs-fixd.inp 0.008410098 OK ( 1.47 sec) UO2-4x4x4-cs-fixd-restart.inp 0.01765517 OK ( 1.35 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.04107616 OK ( 1.91 sec) UO2-4x4x4-cs-fixd-npt.inp 0.04598688 OK ( 1.07 sec) UO2-Morelon-5x5x5-cell_opt.inp -1210.562919 OK ( 1.93 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-7-2 (35 of 365) done in 41.43 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/SIRIUS/regtest-1 Au.inp -147.2255667 OK ( 20.08 sec) Fe.inp -253.6373519 OK ( 15.11 sec) Fe_dos.inp -253.6373519 OK ( 15.09 sec) He-full-potential.inp -2.835107806 OK ( 18.87 sec) SrVO.inp -156.3767296 OK ( 13.65 sec) LiF.inp -36.65852949 OK ( 4.69 sec) N2.inp -16.57213768 OK ( 10.31 sec) Fe-upf.inp -322.3740784 OK ( 16.41 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/SIRIUS/regtest-1 (36 of 365) done in 114.20 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.13238101 OK ( 8.36 sec) H2_H2O_ec.inp -18.46410863 OK ( 10.51 sec) H2_H2O_ecprim.inp -18.40710254 OK ( 14.95 sec) 2H2O_ecmao.inp -34.08389017 OK ( 35.64 sec) 2H2O_ecmao2.inp -34.44371152 OK ( 47.49 sec) HF_ec_dipole.inp -24.89170604 OK ( 13.52 sec) HF_ec_voronoi.inp -24.89170604 OK ( 13.78 sec) HF2_ec_voronoi.inp -49.78971617 OK ( 18.42 sec) HF_ec_field.inp -24.8908706 OK ( 12.52 sec) H2O_ec_trs4.inp -17.29685308 OK ( 9.34 sec) N2_ec_tc2.inp -19.81476214 OK ( 5.36 sec) H2O_ec_sign.inp -17.2968528 OK ( 8.99 sec) H2O_ec_otdiag_gs.inp -17.21553387 OK ( 7.34 sec) H2O_ec_otdiag_atomic.inp -17.26295379 OK ( 11.67 sec) N2_ec.inp -19.90884525 OK ( 9.60 sec) H2O_ec.inp -17.26295379 OK ( 13.65 sec) H2_H2O_KSKGeH_AO_grad.inp 0.0199131019 OK ( 12.27 sec) H2_H2O_KSKGeH_MO_grad.inp 0.020669291 OK ( 13.92 sec) H2_H2O_LSKGaH_AO_grad.inp 0.242538266 OK ( 9.16 sec) H2_H2O_LSKGaH_MO_grad.inp 0.242562167 OK ( 12.27 sec) H2_H2O_KSKGeH_AO_an.inp 1950429.852 OK ( 19.15 sec) H2_H2O_KSKGeH_MO_an.inp -9061.007758 OK ( 19.99 sec) H2_H2O_LSKGaH_AO_an.inp 1490079.964 OK ( 16.91 sec) H2_H2O_LSKGaH_MO_an.inp 1491078.341 OK ( 18.31 sec) H2O_KSH_MO_an.inp 450118.1373 OK ( 8.70 sec) H2O_KSH_AO_numdiag.inp -24184.9782 OK ( 12.47 sec) N2_ec-hfx.inp -19.81584357 OK ( 9.51 sec) N2_ec-hfx-admm.inp -19.84341749 OK ( 18.87 sec) harris.inp - OK ( 15.78 sec) EXT1.inp - OK ( 8.73 sec) EXT2.inp 1.12631842 OK ( 13.65 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ec (37 of 365) done in 450.82 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/xTB/regtest-5 AdeThyvdW.inp -58.89501836 OK ( 239.39 sec) ice.inp -46.30708081 OK ( 28.46 sec) ice2.inp -46.30708081 OK ( 14.29 sec) Ru_geo.inp -7.012725559 OK ( 11.97 sec) ef_stress1.inp - OK ( 21.35 sec) ef_stress2.inp - OK ( 13.54 sec) ef_stress3.inp - OK ( 23.36 sec) ef_stress4.inp - OK ( 22.98 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/xTB/regtest-5 (38 of 365) done in 375.36 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 16.85 sec) hcn_ts_r.inp 0.0841824036 OK ( 10.04 sec) hcn_ts_kdimer.inp -0.000664845 OK ( 9.00 sec) hcn_ts_fix_e.inp -0.0641024033 OK ( 24.55 sec) hcn_ts_fix_x.inp 1.22 OK ( 19.89 sec) hcn_ts_fix_y.inp -0.0003 OK ( 15.94 sec) hcn_ts_fix_z.inp - OK ( 16.23 sec) hcn_md.inp -16.50121472 OK ( 13.17 sec) hcn_meta_coord.inp -16.65113632 OK ( 19.06 sec) hcn_meta_chaincoord.inp -16.64019903 OK ( 25.97 sec) hcn_meta_chaincoord_kind.inp -16.64019903 OK ( 22.96 sec) H2O_meta_pop.inp -17.15519749 OK ( 23.33 sec) H2O_meta_langevin.inp -17.1684057 OK ( 15.61 sec) Au13ico_mtd.inp -434.3956435 OK ( 51.38 sec) Au12_rmsd_AB_mtd.inp -398.9113007 OK ( 29.30 sec) Au12_rmsd_A_mtd.inp -398.9019606 OK ( 22.58 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-2-3 (39 of 365) done in 335.84 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.87501 OK ( 4.88 sec) Ne-LDA-e_range.inp 829.640328 OK ( 3.93 sec) H2O-B3LYP-full.inp 519.822873 OK ( 12.55 sec) H2O-B3LYP-full-restart.inp - OK ( 1.86 sec) H2O-projection-mo.inp - OK ( 16.42 sec) H2O-projection-mo-emd.inp - OK ( 15.57 sec) CO-PBE0.inp 519.471902 OK ( 7.41 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 14.22 sec) H2O-32-ot_solver.inp 500.422869 OK ( 32.30 sec) Ne-pbc-truncated.inp 890.773794 OK ( 6.26 sec) Ne-pbc-truncated-tc_metric.inp 890.78082 OK ( 4.85 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 2.73 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 2.43 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 2.78 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 30.77 sec) CH3-PBE-uks.inp 265.242788 OK ( 16.76 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 3.64 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 4.88 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-xastdp (40 of 365) done in 184.24 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-p-efield H2O-field-gopt.inp -17.10019433 OK ( 12.21 sec) H2O-field-gopt-lsd.inp -17.09678495 OK ( 10.11 sec) H2O-field.inp -16.55393362 OK ( 1.43 sec) H2O-field-lsd.inp -16.54297492 OK ( 3.48 sec) H2O-field-list.inp -17.11009746 OK ( 47.73 sec) H2O-field-file.inp -17.11009746 OK ( 36.88 sec) HF-field.inp -24.70767796 OK ( 9.12 sec) HF-field-gopt.inp -24.70292863 OK ( 32.04 sec) HF-field-debug.inp - OK ( 49.14 sec) HF-dfilter-debug.inp - OK ( 21.03 sec) HF-dfield-gopt.inp -24.70417206 OK ( 20.20 sec) HF-dfield.inp -24.7040434 OK ( 18.70 sec) HF-dfield-debug.inp - OK ( 48.38 sec) HF-loc-field.inp -24.70412191 OK ( 13.81 sec) HF-loc-field-gopt.inp -24.72100063 OK ( 28.13 sec) HF-loc-field-debug.inp - OK ( 32.18 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-p-efield (41 of 365) done in 384.59 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gapw_xc CO.inp -21.82227245 OK ( 7.05 sec) Be_GAPW_XC.inp -14.0421983 OK ( 5.65 sec) c8_gapw_xc.inp -44.14346557 OK ( 10.00 sec) c8_pmix_gapw_xc.inp -44.86126204 OK ( 13.59 sec) H2O_allnopaw.inp -17.12295203 OK ( 12.74 sec) h2o_dist.inp -17.1054542 OK ( 4.74 sec) H2O-gapw-xc.inp -17.16011166 OK ( 5.26 sec) H2O-gapw_xc-gth.inp -17.16004268 OK ( 5.39 sec) H2O-gapw-gth-pvh.inp -17.16011166 OK ( 5.33 sec) H2O_Hnopaw_pp.inp -14.68017866 OK ( 9.56 sec) H2O_Onopaw_gop.inp -17.10812477 OK ( 13.98 sec) H2O_Onopaw.inp -17.10649913 OK ( 11.69 sec) H2O_uniform_efield_GAPW.inp -17.16886463 OK ( 6.98 sec) H2S-gapw-gop.inp -11.25677948 OK ( 8.15 sec) H2S-gapw-gop-ot.inp -11.25781831 OK ( 13.14 sec) H2S-gapw.inp -11.26889654 OK ( 4.79 sec) H2S-gapw-ot.inp -11.03322843 OK ( 9.53 sec) He2-all.inp -5.047349488 OK ( 10.60 sec) He2-all-md.inp -5.053293958 OK ( 21.21 sec) HF_all_voronoi.inp -24.54186567 OK ( 20.73 sec) HF_gapw_TPSS.inp -24.90253989 OK ( 11.34 sec) HF_voronoi.inp -24.76676883 OK ( 15.40 sec) H_hf_gapw_forcepaw.inp -0.4245055697 OK ( 3.95 sec) H_hf_gapw_nopaw_full.inp -0.4245055697 OK ( 3.99 sec) H_hf_gapw_nopaw.inp -0.4245055697 OK ( 4.01 sec) Na_atom.inp -45.82990213 OK ( 8.91 sec) H2O_constant_extpot_GAPW.inp -17.16874448 OK ( 7.95 sec) H2O_gpw_full_gapw.inp -17.10712932 OK ( 16.10 sec) H2O_gpw.inp -17.10712932 OK ( 13.21 sec) Li-ROKS.inp -6.955858204 OK ( 6.46 sec) NO2-ROKS.inp -41.76059266 OK ( 8.43 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gapw_xc (42 of 365) done in 299.85 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dcdft-force N2_t01.inp -19.81197882 OK ( 9.94 sec) N2_t02.inp -19.91899995 OK ( 9.91 sec) N2_t03.inp -19.81087922 OK ( 7.66 sec) N2_t04.inp -19.91950765 OK ( 8.55 sec) N2_t05.inp -19.59707262 OK ( 10.05 sec) N2_t06.inp -19.79453105 OK ( 15.00 sec) N2_t07.inp -19.51844525 OK ( 5.93 sec) N2_t08.inp -19.7947746 OK ( 4.82 sec) N2_t09.inp -19.91097456 OK ( 6.73 sec) N2_t10.inp -19.91089402 OK ( 8.73 sec) N2_t11.inp -19.80703852 OK ( 5.26 sec) N2_t12.inp -19.80703802 OK ( 4.78 sec) N2_t13.inp -19.89045434 OK ( 8.99 sec) N2_t14.inp -19.8904688 OK ( 10.97 sec) N2_t15.inp -19.89446265 OK ( 11.18 sec) N2_t16.inp -19.89447305 OK ( 20.32 sec) N2_t17.inp -19.91707339 OK ( 8.70 sec) N2_t18.inp -19.91707344 OK ( 9.99 sec) dipole.inp - OK ( 9.41 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dcdft-force (43 of 365) done in 176.94 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-pao-1 H2_ref.inp -1.160920967 OK ( 2.80 sec) H2_pao_exp.inp -1.16092089 OK ( 66.92 sec) H2_pao_fock.inp -1.160920879 OK ( 71.12 sec) H2_pao_rotinv.inp -1.160920882 OK ( 23.62 sec) H2_pao_gth.inp -1.160920854 OK ( 50.63 sec) H2_pao_equi.inp -1.16092089 OK ( 55.41 sec) H2_pao_MD.inp -1.160856221 OK ( 9.59 sec) H2_pao_exp_checkgrad.inp - OK ( 8.89 sec) H2_pao_fock_checkgrad.inp - OK ( 25.95 sec) H2_pao_rotinv_checkgrad.inp - OK ( 20.67 sec) H2_pao_gth_checkgrad.inp - OK ( 23.87 sec) H2_pao_equi_checkgrad.inp - OK ( 7.42 sec) H2_pao_fock_checkforces.inp - OK ( 5.93 sec) H2_pao_rotinv_checkforces.inp - OK ( 13.75 sec) H2O_hybrid_ML.inp -17.18737892 OK ( 9.67 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-pao-1 (44 of 365) done in 396.24 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.379627708 OK ( 30.41 sec) CH3-BP-MO_NO_DIAG.inp -7.379627708 OK ( 17.71 sec) CH3-BP-CAUCHY.inp -7.379627708 OK ( 17.29 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.053063681 OK ( 11.65 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.548562819 OK ( 8.93 sec) H2O-ADMMP-OPTX.inp -16.84585714 OK ( 8.30 sec) O2-triplet-ADMMS.inp -31.31453545 OK ( 24.22 sec) MD-1.inp -8.04251886 OK ( 19.15 sec) H2-geo-ALL.inp -1.155603005 OK ( 27.31 sec) MD-2-ALL.inp -8.053207117 OK ( 21.66 sec) H2-geo-XC.inp -1.152015418 OK ( 15.86 sec) H2O-ADMMP-XC.inp -16.85600729 OK ( 4.63 sec) H2O-admm-emd.inp -16.85350733 OK ( 22.39 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-admm-gapw (45 of 365) done in 229.51 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ed 2H2O_eda.inp - OK ( 13.71 sec) H2O_ed.inp - OK ( 6.86 sec) H2O_hyb.inp - OK ( 6.20 sec) H2O_gapw.inp - OK ( 3.89 sec) H2O_gapw_at.inp - OK ( 2.90 sec) H2O_mgga.inp - OK ( 18.51 sec) H2O_mgga_at.inp - OK ( 12.75 sec) H2O_mgga_gapw.inp - OK ( 9.77 sec) H2O_gapw_all.inp - OK ( 6.16 sec) H2O_gapw_xc.inp - OK ( 3.24 sec) H2O_gapw_xc_at.inp - OK ( 3.13 sec) H2O_at.inp - OK ( 1.90 sec) H2O_at_2.inp - OK ( 4.68 sec) H2O_D3.inp - OK ( 4.44 sec) H2O_cc.inp - OK ( 16.49 sec) si8_pmix.inp - OK ( 58.37 sec) si8_pmix_at.inp - OK ( 9.30 sec) H2O_detail.inp - OK ( 1.08 sec) H2O_canon.inp - OK ( 6.27 sec) H2O_hyb_detail.inp - OK ( 4.84 sec) H2O_ewald.inp - OK ( 2.93 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ed (46 of 365) done in 197.42 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/ATOM/regtest-pseudo C-HF-q4.inp 7.454122776 OK ( 6.90 sec) C-HF-q4-semi.inp 7.453233099 OK ( 5.36 sec) C-rsPBE-q4-semi.inp 7.373875873 OK ( 5.64 sec) C-rsPBE-q4-num.inp 7.373875939 OK ( 1.87 sec) C-rsPBE-q4-num-herm.inp 7.373875999 OK ( 1.61 sec) H-B3LYP-q1.inp 2.542863485 OK ( 6.91 sec) O-B97-q6.inp 30.4819188 OK ( 6.00 sec) O-PBE0-q6.inp 2038.860338 OK ( 3.84 sec) O_KG.inp 0.09385716532 OK ( 0.05 sec) C_nlcc_1.inp -6.84135038 OK ( 0.06 sec) C_nlcc_2.inp -6.886838337 OK ( 0.24 sec) C_nlcc_3.inp 21.52196621 OK ( 4.80 sec) C_nlcc_4.inp 1463.21952 OK ( 15.21 sec) upf1.inp -5.352864658 OK ( 0.35 sec) upf2.inp -5.36388612 OK ( 0.29 sec) ecp1.inp -5.362932802 OK ( 0.07 sec) ecp2.inp -5.362932802 OK ( 0.39 sec) ecp3.inp -14.88276637 OK ( 0.07 sec) C_basis1.inp -37.74772165 OK ( 0.17 sec) C_basis2.inp -37.72883537 OK ( 0.06 sec) C_basis3.inp -13.92378274 OK ( 0.18 sec) C_grb.inp -5.360945665 OK ( 0.36 sec) C_grb2.inp -5.360945665 OK ( 0.35 sec) Li_NLCC.inp 0.5527955347 OK ( 1.34 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/ATOM/regtest-pseudo (47 of 365) done in 62.13 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.18 sec) c_32_B6Cu.inp - OK ( 0.08 sec) c_32_BaHg11.inp - OK ( 0.10 sec) c_32_bcc.inp - OK ( 0.07 sec) c_32_bcristobalite.inp - OK ( 0.18 sec) c_32_Ca33Ge.inp - OK ( 0.15 sec) c_32_Ca7Ge.inp - OK ( 0.30 sec) c_32_causterite.inp - OK ( 0.09 sec) c_32_cferrite.inp - OK ( 0.57 sec) c_32_Cr23C6.inp - OK ( 0.27 sec) c_32_Cr3Si.inp - OK ( 0.11 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.13 sec) c_32_Cu3Au.inp - OK ( 0.05 sec) c_32_diamond.inp - OK ( 0.10 sec) c_32_F3W3C.inp - OK ( 0.18 sec) c_32_fcc.inp - OK ( 0.09 sec) c_32_ferrite.inp - OK ( 0.08 sec) c_32_fluorite.inp - OK ( 0.16 sec) c_32_Ga4Ni3.inp - OK ( 0.11 sec) c_32_hausterite.inp - OK ( 0.08 sec) c_32_Heusler.inp - OK ( 0.22 sec) c_32_hferrite16.inp - OK ( 0.08 sec) c_32_hferrite54.inp - OK ( 0.20 sec) c_32_La2O3.inp - OK ( 0.11 sec) c_32_NaCl.inp - OK ( 0.22 sec) c_32_NbO.inp - OK ( 0.07 sec) c_32_NiTi2.inp - OK ( 0.20 sec) c_32_Pt3O4.inp - OK ( 0.09 sec) c_32_Sb2Tl7.inp - OK ( 0.12 sec) c_32_Si34.inp - OK ( 0.23 sec) c_32_Si46.inp - OK ( 0.13 sec) c_32_spinel.inp - OK ( 0.19 sec) c_32_UB12.inp - OK ( 0.14 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 ( 0.07 sec) c_5_aSe.inp - OK ( 0.11 sec) c_5_AsGa.inp - OK ( 0.05 sec) c_5_AsK3S4.inp - OK ( 0.08 sec) c_5_Au5Mn2.inp - OK ( 0.06 sec) c_5_AuTe2.inp - OK ( 0.06 sec) c_5_B2Pd5.inp - OK ( 0.07 sec) c_5_bSe.inp - OK ( 0.06 sec) c_5_CdTe.inp - OK ( 0.05 sec) c_5_CeNiC2.inp - OK ( 0.07 sec) c_5_CuO.inp - OK ( 0.06 sec) c_5_FeCaSi2O6.inp - OK ( 0.07 sec) c_5_GeS2.inp - OK ( 0.06 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.05 sec) c_5_NiTi.inp - OK ( 0.04 sec) c_5_O2.inp - OK ( 0.04 sec) c_5_P84.inp - OK ( 0.17 sec) c_5_PdSn2.inp - OK ( 0.05 sec) c_5_Pu.inp - OK ( 0.06 sec) c_5_ZrO2.inp - OK ( 0.05 sec) c_7_AgZn.inp - OK ( 0.05 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.07 sec) c_7_FeTiO3.inp - OK ( 0.06 sec) c_7_PdAl.inp - OK ( 0.08 sec) c_8_AlF3.inp - OK ( 0.05 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sym-4 (48 of 365) done in 7.10 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-8 bug_ai_moments.inp 0.2839176 OK ( 4.72 sec) si8_broy_stm.inp -30.92831595 OK ( 6.20 sec) si8_broy_wc.inp 1902.197698 OK ( 18.80 sec) si8_broy_wc_crazy.inp 149.9751539 OK ( 29.83 sec) si8_broy_wc_crazy_ene.inp 154.4040135 OK ( 30.96 sec) si8_broy_dav_t300.inp -30.97124289 OK ( 8.13 sec) si8_broy_dav_t300_r.inp -31.06536105 OK ( 7.18 sec) si8_broy_dav_t5000_r.inp -31.15851464 OK ( 8.85 sec) si8_broy_dav_t300_lsd.inp -30.97300207 OK ( 6.35 sec) si8_broy_std_md.inp -31.06548771 OK ( 7.18 sec) si8_broy_dav_md.inp -31.07283551 OK ( 8.08 sec) si8_broy_davsparse_md.inp -31.06607603 OK ( 8.26 sec) si8_broy_ch.inp -30.95911274 OK ( 6.70 sec) mao_1.inp -34.30168602 OK ( 33.52 sec) mao_2.inp -34.30168602 OK ( 21.44 sec) mao_3.inp -34.30168602 OK ( 35.63 sec) mao_4.inp -16.76483187 OK ( 22.92 sec) mao_5.inp -17.15424637 OK ( 4.14 sec) local_energy.inp -34.30165996 OK ( 6.24 sec) local_stress.inp -31.06560243 OK ( 11.00 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-8 (49 of 365) done in 286.13 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-kp-2 Ar_1.inp - OK ( 28.82 sec) Ar_2.inp -1055.791708 OK ( 1.48 sec) Ar_3.inp -1055.305264 OK ( 1.65 sec) Al_1_4.inp -8.279315966 OK ( 24.87 sec) H_sym.inp - OK ( 0.78 sec) cc1.inp -45.6476139 OK ( 12.64 sec) cc2.inp -46.0362557 OK ( 13.54 sec) C_bs.inp -11.26359819 OK ( 1.27 sec) C_band1.inp -45.08915811 OK ( 5.59 sec) C_band2.inp -45.08915811 OK ( 8.09 sec) C_band3.inp -45.08903831 OK ( 13.15 sec) ccn1.inp 12.8455 OK ( 6.91 sec) ccn2.inp 12.8456 OK ( 6.62 sec) ccn3.inp 3.7586 OK ( 3.63 sec) ccn4.inp 3.7586 OK ( 4.66 sec) cc2_lri.inp -55.63725191 OK ( 8.00 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-kp-2 (50 of 365) done in 141.70 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.623765 OK ( 38.21 sec) ZrF2-PM6.inp -985.9930664 OK ( 21.13 sec) Hg_cat.inp -17.608732 OK ( 0.91 sec) Hg_dicat.inp 679.8632992 OK ( 0.10 sec) Hg_dicat2.inp 679.8632992 OK ( 0.09 sec) Hg_dicat3.inp 679.8632992 OK ( 0.09 sec) Fe2.inp -841.181107 OK ( 1.79 sec) FeC.inp -545.0581636 OK ( 1.67 sec) FeH_1cat.inp -427.8308881 OK ( 2.03 sec) FeH_7cat.inp -144.3256927 OK ( 1.86 sec) FeH_8cat.inp -46.77363825 OK ( 0.86 sec) FeH_9cat.inp 11798.83944 OK ( 0.06 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33142 OK ( 24.60 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.623765 OK ( 12.86 sec) CH3Cl2.inp -675.2459016 OK ( 13.61 sec) c2h5cl.inp -567.9566287 OK ( 49.99 sec) sio2.inp -655.2614716 OK ( 14.84 sec) stp1.inp -1789.847133 OK ( 6.41 sec) stp2.inp -1866.81 OK ( 0.77 sec) stp3.inp -1830.577374 OK ( 0.53 sec) stp4.inp -1855.59206 OK ( 0.49 sec) stp6.inp -1789.847133 OK ( 0.37 sec) scan_zn_1w_cp2k.inp -282.3112995 OK ( 21.06 sec) zn_1w_debug.inp -329.2945494 OK ( 82.77 sec) H2O-32.inp -10178.11028 OK ( 3.32 sec) O2-UKS-MNDO-relax_multip.inp -641.5977811 OK ( 1.53 sec) 2h2o_disp1.inp -649.0517455 OK ( 1.86 sec) 2h2o_disp2.inp -649.0517455 OK ( 0.33 sec) 2h2o_disp3.inp -649.1404769 OK ( 0.87 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/SE/regtest-2-2 (51 of 365) done in 304.99 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.0678252853 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.05139945659 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.04178742499 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.05821330393 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.05251937349 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.03609354478 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.0264861286 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.04291200754 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.0498707224 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.03344489369 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.02384080977 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.04026668872 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.0497845867 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.03335875799 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.02375481959 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.04018069854 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.03976740626 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.03553466446 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.02803934178 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.03227213372 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.02446149445 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.02022875265 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.01273804539 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.01697083734 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.02181284336 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.01758010156 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.01009272656 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.01432551851 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.02172670766 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.01749396586 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.01000673638 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.01423952833 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.02523848585 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.02377961935 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.01945936001 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.02091827657 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574038 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707539 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063626 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980182 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922947 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056448 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744798 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661354 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.00573892075 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.01773146554 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.01773817325 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.01606379995 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.0160571423 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261438 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.0007625035672 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.0007558459152 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.0002230973627 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.0002163896534 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815261 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472913 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.00030923306 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.0003025253507 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094 OK ( 0.13 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-excl-R (52 of 365) done in 8.95 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.08 sec) c_27_CdSb.inp - OK ( 0.07 sec) c_27_Cementite.inp - OK ( 0.09 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.08 sec) c_27_CrB.inp - OK ( 0.07 sec) c_27_Cu3Sb.inp - OK ( 0.06 sec) c_27_CuSbS2.inp - OK ( 0.07 sec) c_27_CuTe.inp - OK ( 0.06 sec) c_27_Fe2C.inp - OK ( 0.07 sec) c_27_FeB.inp - OK ( 0.08 sec) c_27_FeS2.inp - OK ( 0.07 sec) c_27_Ga3Pt5.inp - OK ( 0.08 sec) c_27_GeS.inp - OK ( 0.08 sec) c_27_gPu.inp - OK ( 0.07 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.07 sec) c_27_KCNS.inp - OK ( 0.07 sec) c_27_MgB2C2.inp - OK ( 0.13 sec) c_27_MgB4.inp - OK ( 0.09 sec) c_27_MnP.inp - OK ( 0.08 sec) c_27_MoPt2.inp - OK ( 0.08 sec) c_27_PbCl2.inp - OK ( 0.08 sec) c_27_PtSn4.inp - OK ( 0.07 sec) c_27_ReSi2.inp - OK ( 0.07 sec) c_27_Sb2O3.inp - OK ( 0.08 sec) c_27_Sb2S3.inp - OK ( 0.08 sec) c_27_sGa.inp - OK ( 0.05 sec) c_27_SnS.inp - OK ( 0.07 sec) c_27_SSi2.inp - OK ( 0.07 sec) c_27_TiO2.inp - OK ( 0.09 sec) c_27_TiS2.inp - OK ( 0.07 sec) c_27_TlF.inp - OK ( 0.07 sec) c_28_aHg.inp - OK ( 0.06 sec) c_28_arsenic.inp - OK ( 0.07 sec) c_28_bPo.inp - OK ( 0.06 sec) c_28_CO.inp - OK ( 0.06 sec) c_28_corundum.inp - OK ( 0.08 sec) c_28_CoU.inp - OK ( 0.06 sec) c_28_CuPt.inp - OK ( 0.06 sec) c_28_Ga4Ni.inp - OK ( 0.07 sec) c_28_NH3.inp - OK ( 0.08 sec) c_28_NiSSb.inp - OK ( 0.07 sec) c_29_Al12W.inp - OK ( 0.08 sec) c_29_aN2.inp - OK ( 0.06 sec) c_29_BC8.inp - OK ( 0.07 sec) c_29_bixbyite.inp - OK ( 0.12 sec) c_29_SC16.inp - OK ( 0.08 sec) c_29_skutterudite.inp - OK ( 0.08 sec) c_2_aPu.inp - OK ( 0.07 sec) c_2_Cf.inp - OK ( 0.06 sec) c_2_P2I4.inp - OK ( 0.05 sec) c_31_aMn.inp - OK ( 0.10 sec) c_31_AsCu3S4.inp - OK ( 0.08 sec) c_31_C3Pu2.inp - OK ( 0.07 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 ( 0.09 sec) c_31_MgSnCu4.inp - OK ( 0.09 sec) c_31_SiF4.inp - OK ( 0.06 sec) c_31_sulvanite.inp - OK ( 0.05 sec) c_31_zincblende.inp - OK ( 0.07 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.05 sec) c_32_aReO3.inp - OK ( 0.07 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sym-3 (53 of 365) done in 4.85 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.06387978907 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.04744725265 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.04108895606 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.05752149266 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.04857387726 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.03214134084 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.02578765968 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.04222019627 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.04592522616 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.02949268975 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.02314234085 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.03957487745 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.04583909047 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.02940655405 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.02305635067 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.03948888726 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.03582191002 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.03158246052 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.02734087286 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.03158032245 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.02051599821 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.01627654871 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.01203957647 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.01627902607 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.01786734712 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.01362789762 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.01363370724 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.01778121143 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.01354176192 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267461 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.01354771706 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.02129298962 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.01982741541 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.01876089109 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.0202264653 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.0008142758753 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.00178671681 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.0007282856936 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859902 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.01378596931 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.01378596931 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.01536533103 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.01536533103 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -6.403464473e-05 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -6.403464472e-05 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274365 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274365 OK ( 0.12 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-excl-G (54 of 365) done in 7.36 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dcdft-stress N2_t01.inp 327841.0137 OK ( 10.96 sec) N2_t02.inp 327915.2051 OK ( 5.38 sec) N2_t03.inp 327261.4346 OK ( 5.70 sec) N2_t04.inp 327915.2051 OK ( 5.25 sec) N2_t05.inp 276973.145 OK ( 8.78 sec) N2_t06.inp -5025303.313 OK ( 10.03 sec) N2_t07.inp -5033707.601 OK ( 6.70 sec) N2_t08.inp -5025249.325 OK ( 8.44 sec) N2_t09.inp 687212.874 OK ( 7.00 sec) N2_t10.inp 690331.362 OK ( 9.02 sec) N2_t11.inp -4607465.488 OK ( 5.40 sec) N2_t12.inp -4607641.134 OK ( 4.15 sec) N2_t13.inp -4978537.942 OK ( 9.78 sec) N2_t14.inp -4978538.212 OK ( 9.65 sec) N2_t15.inp -4981203.985 OK ( 14.05 sec) N2_t16.inp -4981203.975 OK ( 16.09 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dcdft-stress (55 of 365) done in 136.38 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.07 sec) c_17_rutile.inp - OK ( 0.08 sec) c_17_sCrFe.inp - OK ( 0.14 sec) c_17_SeTl.inp - OK ( 0.07 sec) c_17_Si2U3.inp - OK ( 0.07 sec) c_17_SiU3.inp - OK ( 0.08 sec) c_17_TCC.inp - OK ( 0.07 sec) c_17_ThH2.inp - OK ( 0.07 sec) c_17_V4Zn5.inp - OK ( 0.08 sec) c_17_zircon.inp - OK ( 0.07 sec) c_1_AsKSe2.inp - OK ( 0.06 sec) c_1_FeS2.inp - OK ( 0.07 sec) c_21_bainite.inp - OK ( 0.07 sec) c_21_bquartz.inp - OK ( 0.06 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.06 sec) c_22_Al5C3N.inp - OK ( 0.07 sec) c_22_bgraphite.inp - OK ( 0.05 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.05 sec) c_22_moissanite6.inp - OK ( 0.05 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.05 sec) c_23_Fe2P.inp - OK ( 0.05 sec) c_23_KAgCN2.inp - OK ( 0.07 sec) c_24_aLa.inp - OK ( 0.05 sec) c_24_AlB4Mg.inp - OK ( 0.06 sec) c_24_AlCCr2.inp - OK ( 0.07 sec) c_24_AlN3Ti4.inp - OK ( 0.10 sec) c_24_AsTi.inp - OK ( 0.08 sec) c_24_BNk.inp - OK ( 0.07 sec) c_24_CaCu5.inp - OK ( 0.08 sec) c_24_CaIn2.inp - OK ( 0.07 sec) c_24_CMo.inp - OK ( 0.09 sec) c_24_CoSn.inp - OK ( 0.07 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.06 sec) c_24_CuS.inp - OK ( 0.09 sec) c_24_graphite.inp - OK ( 0.07 sec) c_24_hcpA3.inp - OK ( 0.06 sec) c_24_idealo.inp - OK ( 0.07 sec) c_24_InNi2.inp - OK ( 0.07 sec) c_24_lavesC14.inp - OK ( 0.08 sec) c_24_lavesC36.inp - OK ( 0.11 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 ( 0.07 sec) c_24_Ni3Sn.inp - OK ( 0.07 sec) c_24_NiAs.inp - OK ( 0.06 sec) c_24_sHex.inp - OK ( 0.07 sec) c_24_tridymite.inp - OK ( 0.06 sec) c_24_W2B5.inp - OK ( 0.09 sec) c_25_AgAuSe.inp - OK ( 0.06 sec) c_25_AlPS4.inp - OK ( 0.05 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 ( 0.05 sec) c_27_C3Cr7.inp - OK ( 0.12 sec) c_27_CaCl2.inp - OK ( 0.06 sec) c_27_CaTiO3.inp - OK ( 0.09 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sym-2 (56 of 365) done in 4.58 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/QS/regtest-1 Ar-qmmm.inp -5.238772053 OK ( 3.29 sec) H2O-qmmm-gauss-1.inp -16.55275159 OK ( 20.36 sec) H2O-qmmm-gauss-2.inp -16.8618885 OK ( 2.22 sec) H2O-qmmm-gauss-3.inp -16.83342021 OK ( 2.05 sec) H2O-qmmm-gauss-4.inp -16.82015049 OK ( 8.63 sec) H2O-qmmm-gauss-5.inp -16.8618885 OK ( 2.29 sec) H2O-qmmm-gauss-6.inp -16.78375982 OK ( 2.01 sec) H2O-qmmm-gauss-7.inp -16.8989648 OK ( 2.24 sec) H2O-qmmm-gauss-8.inp -16.87501328 OK ( 2.23 sec) H2O-qmmm-gauss-9.inp -16.69361999 OK ( 1.92 sec) H2O-qmmm-gauss-10.inp -16.76034008 OK ( 1.17 sec) H2O-qmmm-gauss-11.inp -16.59777214 OK ( 1.91 sec) H2O-qmmm-gauss-12.inp -16.85836829 OK ( 1.82 sec) H2O-qmmm-gauss-13.inp -16.67363982 OK ( 1.19 sec) H2O-qmmm-none-1.inp -16.89848143 OK ( 3.01 sec) H2O-qmmm-gauss-14.inp -17.18084344 OK ( 8.56 sec) H2O-qmmm-gauss-15.inp -17.15910596 OK ( 1.29 sec) H2O-qmmm-gauss-16.inp -17.18081304 OK ( 2.95 sec) H2O-qmmm-gauss-17.inp -17.18082639 OK ( 3.13 sec) H2O-qmmm-gauss-18.inp -17.43281064 OK ( 5.64 sec) H2O-qmmm-gauss-19.inp -17.43281064 OK ( 5.62 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414 OK ( 36.76 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.1955262 OK ( 30.85 sec) H2O-qmmm-noelectrostatics.inp -16.86180642 OK ( 1.33 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/QS/regtest-1 (57 of 365) done in 152.48 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ec-stress N2_t01.inp 326443.5668 OK ( 8.65 sec) N2_t02.inp 326450.5789 OK ( 5.91 sec) N2_t03.inp 325833.1509 OK ( 7.71 sec) N2_t04.inp 327026.9706 OK ( 5.37 sec) N2_t05.inp -4999182.642 OK ( 8.51 sec) N2_t06.inp -5026118.086 OK ( 9.75 sec) N2_t07.inp -5097065.62 OK ( 5.90 sec) N2_t08.inp -4400202.654 OK ( 4.02 sec) N2_t08b.inp -5042434.3 OK ( 8.32 sec) N2_t09.inp -5062002.164 OK ( 7.58 sec) N2_t10.inp -4395820.902 OK ( 5.27 sec) N2_t11.inp -4992817.68 OK ( 9.17 sec) N2_t12.inp -5693682.745 OK ( 16.62 sec) N2_t13.inp -5686938.952 OK ( 14.52 sec) N2_t14.inp -5692088.322 OK ( 16.86 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ec-stress (58 of 365) done in 134.15 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408423 OK ( 22.22 sec) wfn_mix_1.inp -16.04727679 OK ( 6.26 sec) wfn_mix_2.inp -17.19408423 OK ( 39.93 sec) wfn_mix_3.inp -17.19408423 OK ( 19.61 sec) wfn_mix_4.inp -17.19408423 OK ( 18.29 sec) wfn_mix_loc-0.inp -17.18852592 OK ( 32.38 sec) wfn_mix_loc-1.inp -16.86459884 OK ( 10.03 sec) wfn_mix_loc-2.inp - OK ( 6.33 sec) wfn_mix_loc-3.inp - OK ( 5.24 sec) wfn_mix_loc_mark-0.inp -17.18852592 OK ( 21.98 sec) wfn_mix_loc_mark-1.inp -16.75084005 OK ( 3.10 sec) H2O_excit_emd.inp -16.6780673 OK ( 30.49 sec) H2O-delta-01.inp -16.81088193 OK ( 12.81 sec) H2O-delta-02.inp -17.17819891 OK ( 4.05 sec) H2O-delta-03.inp -16.81088186 OK ( 8.36 sec) H2O-delta-04.inp -17.17819855 OK ( 4.25 sec) H2O_added_mos_emd.inp -17.16616426 OK ( 6.97 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rtp-3 (59 of 365) done in 252.31 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.2026 OK ( 14.92 sec) evGW_H2O_PBE_default_values.inp 17.5131 OK ( 4.60 sec) G0W0_H2O_PBE_GAPW.inp 16.6994 OK ( 8.21 sec) G0W0_H2O_PBE0.inp 16.7298 OK ( 6.93 sec) G0W0_H2O_PBE0_30_pts.inp 15.6066 OK ( 13.59 sec) G0W0_H2O_PBE0_30_pts_minimax_regularization.inp 15.965 OK ( 7.76 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.10848901 OK ( 4.66 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.19109364 OK ( 4.68 sec) G0W0_H2O_PBE_periodic.inp 16.5558 OK ( 39.50 sec) G0W0_H2O_PBE_cholesky_off.inp 18.9691 OK ( 45.37 sec) G0W0_OH_PBE.inp 11.7935 OK ( 13.19 sec) G0W0_OH_PBE_svd.inp 11.7935 OK ( 9.95 sec) G0W0_OH_PBE_ADMM.inp 11.4881 OK ( 18.59 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gw-cubic (60 of 365) done in 191.95 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-6 NaCl_fe.inp 1.270033791 OK ( 1.54 sec) water_3_ddist.inp 0.01243314906 OK ( 0.81 sec) JAC_distr.inp -123.3535437 OK ( 10.92 sec) H2O-32_PME_distr.inp -0.6115441813 OK ( 0.54 sec) cf_genpot.inp -0.4377479285 OK ( 0.13 sec) Si_tersoff_rcut.inp -4.410687231 OK ( 0.66 sec) Si_tersoff.inp -4.410687231 OK ( 0.38 sec) Si_tersoff_2.inp -1.687751308 OK ( 2.57 sec) Si_tersoff_3.inp -7.597279448 OK ( 0.43 sec) C_tersoff.inp -97.15456117 OK ( 0.23 sec) SiH_tersoff.inp -3.433439655 OK ( 0.09 sec) ethene_colv1_g.inp 0.006465626681 OK ( 1.23 sec) ethene_colv2_g.inp 0.01767438685 OK ( 1.09 sec) nh3-meta-1_g.inp 0.1103559725 OK ( 1.04 sec) water_3_ddist_g.inp 0.01243314906 OK ( 0.71 sec) water_3_dist_g.inp -0.000146090953 OK ( 0.71 sec) water_3_dist_centers.inp 0.0001236953569 OK ( 0.69 sec) water_3_dist_centers2.inp 0.00111776817 OK ( 0.73 sec) water_3_dist_centers3.inp 0.00396688629 OK ( 0.72 sec) cubane_15.inp 0.1143720633 OK ( 0.57 sec) cubane_0.inp 0.1143720633 OK ( 0.54 sec) cf_genpot_debug.inp - OK ( 0.43 sec) uo2_buckmorse_nve.inp -50.76838906 OK ( 1.42 sec) water_3_dist_xyz.inp 0.0003678361904 OK ( 0.70 sec) argon_ext.inp 0.01844193736 OK ( 0.45 sec) extern_pot-test-01.inp -2.373498312 OK ( 0.11 sec) extern_pot-test-02.inp -2.373498312 OK ( 0.12 sec) extern_pot-test-03.inp -2.373498312 OK ( 0.12 sec) siepmann_sprik_top.inp -0.01384878753 OK ( 0.39 sec) siepmann_sprik_fcc.inp -0.005610226234 OK ( 0.41 sec) siepmann_sprik_OH.inp -0.07573957237 OK ( 0.43 sec) siepmann_sprik_H3O.inp -0.05598291509 OK ( 0.44 sec) siepmann_sprik_O.inp -0.05762036807 OK ( 0.44 sec) tabpot_total.inp -2.196556655 OK ( 0.50 sec) tabpot_cgo-cgo.inp 1.822518209 OK ( 0.52 sec) tabpot_cgo-res.inp -6.383543979 OK ( 0.49 sec) tabpot_res-res.inp 2.364469116 OK ( 0.53 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-6 (61 of 365) done in 33.85 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.06 sec) c_8_Fe2P.inp - OK ( 0.06 sec) c_8_gSe.inp - OK ( 0.04 sec) c_8_Ni3S2.inp - OK ( 0.07 sec) c_9_LiNbO3.inp - OK ( 0.06 sec) c_9_moissanite.inp - OK ( 0.06 sec) c_9_NiS.inp - OK ( 0.05 sec) c_s24_CrCl3.inp - OK ( 0.07 sec) G_C1.inp - OK ( 0.04 sec) G_C2h.inp - OK ( 0.04 sec) G_C2.inp - OK ( 0.04 sec) G_C2v.inp - OK ( 0.04 sec) G_C3h.inp - OK ( 0.04 sec) G_C3.inp - OK ( 0.06 sec) G_C3v.inp - OK ( 0.03 sec) G_C4h.inp - OK ( 0.07 sec) G_C4.inp - OK ( 0.05 sec) G_C4v.inp - OK ( 0.04 sec) G_C5h.inp - OK ( 0.04 sec) G_C5.inp - OK ( 0.04 sec) G_C5v.inp - OK ( 0.04 sec) G_C6h.inp - OK ( 0.04 sec) G_C6.inp - OK ( 0.04 sec) G_C6v.inp - OK ( 0.04 sec) G_C7h.inp - OK ( 0.04 sec) G_C7.inp - OK ( 0.04 sec) G_C7v.inp - OK ( 0.07 sec) G_C8h.inp - OK ( 0.06 sec) G_C8.inp - OK ( 0.05 sec) G_C8v.inp - OK ( 0.05 sec) G_Ci.inp - OK ( 0.06 sec) G_Cinfv.inp - OK ( 0.05 sec) G_Cs.inp - OK ( 0.04 sec) G_D2d.inp - OK ( 0.04 sec) G_D2h.inp - OK ( 0.04 sec) G_D2.inp - OK ( 0.06 sec) G_D3d.inp - OK ( 0.06 sec) G_D3h.inp - OK ( 0.06 sec) G_D3.inp - OK ( 0.06 sec) G_D4d.inp - OK ( 0.04 sec) G_D4h.inp - OK ( 0.05 sec) G_D4.inp - OK ( 0.04 sec) G_D5d.inp - OK ( 0.04 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 ( 0.07 sec) G_D8d.inp - OK ( 0.07 sec) G_D8h.inp - OK ( 0.04 sec) G_D8.inp - OK ( 0.10 sec) G_Dinfh.inp - OK ( 0.06 sec) G_Ih.inp - OK ( 0.06 sec) G_I.inp - OK ( 0.08 sec) G_Kh.inp - OK ( 0.04 sec) G_Oh.inp - OK ( 0.07 sec) G_O.inp - OK ( 0.05 sec) G_S4.inp - OK ( 0.05 sec) G_S6.inp - OK ( 0.04 sec) G_S8.inp - OK ( 0.03 sec) G_Td.inp - OK ( 0.03 sec) G_Th.inp - OK ( 0.04 sec) G_T.inp - OK ( 0.04 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sym-5 (62 of 365) done in 3.26 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/SE/regtest H2O-MNDO.inp -351.4106285 OK ( 1.79 sec) c2h4.inp -311.7837339 OK ( 2.45 sec) ch2o.inp -475.5869878 OK ( 0.32 sec) ch4.inp -180.0547149 OK ( 0.17 sec) ch4-restart.inp -180.0547149 OK ( 0.06 sec) h2o.inp -348.5620132 OK ( 0.68 sec) h2o_lsd.inp -348.5620132 OK ( 1.08 sec) h2op.inp -325.3545797 OK ( 1.71 sec) hcn.inp -346.4968612 OK ( 2.06 sec) hf.inp -499.9850666 OK ( 0.73 sec) nh4.inp -256.9896545 OK ( 0.35 sec) st.inp -2068.332961 OK ( 6.42 sec) ch4-ot.inp -180.0547149 OK ( 2.56 sec) h2o_lsd-ot.inp -348.5620131 OK ( 23.51 sec) O-ROKS.inp -316.09952 OK ( 0.35 sec) O2-ROKS.inp -641.5694794 OK ( 2.05 sec) NO2-ROKS.inp -746.4119575 OK ( 2.32 sec) c2h4_rm1.inp -306.7650672 OK ( 0.29 sec) h2op_2.inp -329.2584342 OK ( 3.71 sec) h2po4.inp -2630.346133 OK ( 21.10 sec) geom.inp -5484.981154 OK ( 30.65 sec) b2h6_pm6.inp -191.2693215 OK ( 0.85 sec) ch2o_pm6.inp -440.2305129 OK ( 0.67 sec) hcn_pm6.inp -314.5286831 OK ( 0.56 sec) H2O-MNDOD.inp -351.4106285 OK ( 0.76 sec) hcl.inp -277.9825332 OK ( 1.29 sec) brcl.inp -421.7043924 OK ( 0.94 sec) sih_x.inp -96.26092844 OK ( 0.70 sec) sih_y.inp -96.26092844 OK ( 0.16 sec) tio.inp -349.2495412 OK ( 0.87 sec) tio_noheader.inp -349.2495412 OK ( 0.25 sec) H2O-MNDO-si.inp -351.4106285 OK ( 0.13 sec) H2O-MNDO-si-nc.inp -351.4106285 OK ( 0.14 sec) h2o_gks.inp -312.5023836 OK ( 0.49 sec) h2o_gks_p.inp -312.5025523 OK ( 3.67 sec) h2o_gks_e.inp -312.2850627 OK ( 3.38 sec) ice-ewald-mol.inp -2502.02062 OK ( 0.95 sec) ice-ewald-nomol.inp -2502.02062 OK ( 1.04 sec) ice-ewald-r_cut.inp -2502.018523 OK ( 0.90 sec) dimer_atprop.inp -697.0821151 OK ( 10.24 sec) h2o_vib.inp 1922.908914 OK ( 11.96 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/SE/regtest (63 of 365) done in 144.34 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-kp-hfx-ri-admm-2 hBN_gpw_pbe0.inp -8.627502655 OK ( 8.76 sec) LiH_gapw_pbex.inp -7.774042231 OK ( 13.99 sec) LiH_gpw_none.inp -5.383857048 OK ( 14.92 sec) hBN_gapw_lsd_stress.inp -12454.89248 OK ( 11.44 sec) diamond_admmp.inp -8.24488391 OK ( 10.18 sec) diamond_admms.inp -79.73800488 OK ( 10.80 sec) diamond_admmq.inp -50181.38767 OK ( 8.45 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-kp-hfx-ri-admm-2 (64 of 365) done in 78.54 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-kg H2_MD.inp -3.154884767 OK ( 9.62 sec) H2_MD-2.inp -3.154887626 OK ( 6.73 sec) H2_MD-3.inp -2.128219412 OK ( 4.30 sec) H2-libxc.inp -3.045353064 OK ( 0.57 sec) H2-libxc-ot.inp -3.045353064 OK ( 4.90 sec) H2-libxc-diag.inp -3.045353064 OK ( 1.49 sec) geo-phase-1.inp -2.229629396 OK ( 10.68 sec) geo-phase-2.inp - OK ( 0.12 sec) H2_KG-1.inp -3.085715087 OK ( 0.73 sec) H2_KG-2.inp -3.226998422 OK ( 3.28 sec) H2_H2O-xcLC.inp -18.14382555 OK ( 5.62 sec) H2_H2O-xcLLP.inp -18.14353497 OK ( 3.05 sec) H2_H2O-xcPW86.inp -18.14304334 OK ( 3.33 sec) H2_H2O-xcPW91.inp -18.14266822 OK ( 3.26 sec) H2_H2O-xcT92.inp -18.14372464 OK ( 3.17 sec) H2_H2O_ks.inp -18.13022962 OK ( 3.86 sec) H2_H2O_lsks.inp -18.13022586 OK ( 2.71 sec) H2-none.inp -3.359680082 OK ( 3.03 sec) H2_H2O-vdW.inp -18.14900339 OK ( 3.85 sec) H2_H2O-lri.inp 0.000114579191 OK ( 10.47 sec) H2_H2O-kglri.inp -18.31574299 OK ( 6.01 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-kg (65 of 365) done in 90.79 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-debug-4 h2o_dip01.inp -0.150643971 OK ( 20.59 sec) h2o_dip02.inp 0.1490383186 OK ( 4.51 sec) h2o_dip03.inp 0.1490383203 OK ( 3.17 sec) h2o_dip04.inp 0.1278917241 OK ( 4.19 sec) h2o_dip05.inp 0.08046314084 OK ( 4.97 sec) h2o_dip06a.inp 0.09406754787 OK ( 14.48 sec) h2o_dip06.inp 0.1132629666 OK ( 9.48 sec) h2o_dip07.inp 0.1712863223 OK ( 4.53 sec) h2o_dip08.inp 0.150416155 OK ( 4.85 sec) h2o_dip09.inp 0.1010812667 OK ( 7.19 sec) h2o_dip10.inp 0.1506442669 OK ( 10.77 sec) h2o_dip11.inp 0.08046596943 OK ( 14.74 sec) h2o_dip11b.inp 0.1046783639 OK ( 10.04 sec) h2o_dip12.inp 0.3796673251 OK ( 16.87 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-debug-4 (66 of 365) done in 130.38 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/SE/regtest-2-1 H2O-MNDO.inp -351.4106285 OK ( 1.66 sec) c2h4.inp -311.7837339 OK ( 2.39 sec) ch2o.inp -475.5869878 OK ( 0.61 sec) ch4.inp -180.0547149 OK ( 0.25 sec) ch4-restart.inp -180.0547149 OK ( 0.07 sec) h2o.inp -348.5620132 OK ( 0.78 sec) h2o_lsd.inp -348.5620132 OK ( 1.45 sec) h2op.inp -325.3545797 OK ( 1.44 sec) hcn.inp -346.4968612 OK ( 1.67 sec) hf.inp -499.9850666 OK ( 0.80 sec) nh4.inp -256.9896545 OK ( 0.46 sec) st.inp -2068.332961 OK ( 7.16 sec) ch4-ot.inp -180.0547149 OK ( 3.12 sec) h2o_lsd-ot.inp -348.5620131 OK ( 18.98 sec) O-ROKS.inp -316.09952 OK ( 0.07 sec) O2-ROKS.inp -641.5694794 OK ( 1.97 sec) NO2-ROKS.inp -746.4119576 OK ( 1.87 sec) hf_z.inp -499.2811363 OK ( 0.75 sec) h2o_meta.inp -12.75886154 OK ( 6.88 sec) H2O-PDDG.inp -327.8774772 OK ( 0.16 sec) b2h6_pm6.inp -191.2693215 OK ( 0.77 sec) ch2o_pm6.inp -440.2305129 OK ( 0.80 sec) hcn_pm6.inp -314.5286831 OK ( 0.66 sec) md.inp -233.396761 OK ( 5.71 sec) O2-ROKS-PM6.inp -580.1458878 OK ( 0.96 sec) hcl.inp -279.2212295 OK ( 10.43 sec) hcl_ot.inp -279.2245648 OK ( 64.65 sec) hcl_z.inp -279.2140302 OK ( 6.55 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/SE/regtest-2-1 (67 of 365) done in 143.08 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580811 OK ( 5.81 sec) He2-cdft-diag-1.inp -4.526329437 OK ( 2.17 sec) He2-cdft-diag-2.inp -4.526329531 OK ( 2.41 sec) He2-mixed-cdft-diag-1.inp 444.4931577 OK ( 2.13 sec) He2-mixed-cdft-diag-2.inp 0.1208649336 OK ( 1.92 sec) He2-mixed-cdft-diag-3.inp 444.4934713 OK ( 0.88 sec) He2-mixed-cdft-diag-5.inp 444.4934713 OK ( 1.01 sec) He2-mixed-cdft-diag-6.inp 34.27331399 OK ( 0.96 sec) He2-mixed-cdft-diag-7.inp 535.8698733 OK ( 1.05 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112 OK ( 2.25 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418 OK ( 2.29 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790125 OK ( 1.26 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821225 OK ( 15.55 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335 OK ( 18.94 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075 OK ( 22.61 sec) He2-cdft-alphabeta-diag-md-4.inp -4.04476455 OK ( 13.60 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537 OK ( 7.80 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-diag (68 of 365) done in 102.64 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-4 acn.inp -0.1881815957 OK ( 1.06 sec) nh3-meta-1.inp 0.1103559725 OK ( 0.78 sec) nh3-meta-ref.inp - OK ( 0.34 sec) nh3-meta-ref2.inp - OK ( 0.13 sec) nh3-meta-2.inp 0.1036620339 OK ( 0.83 sec) ethene_colv0.inp 0.006463893108 OK ( 0.80 sec) ethene_colv1.inp 0.006465626681 OK ( 0.85 sec) ethene_colv1_npt.inp 0.001718956888 OK ( 0.74 sec) ethene_colv2.inp 0.01767438685 OK ( 0.91 sec) ethene_colv2_npt.inp 0.003927839725 OK ( 0.80 sec) H2O-32_SPME_fp.inp -0.5735009081 OK ( 0.88 sec) H2O-restraint.inp 0.00160734238 OK ( 0.10 sec) ethene-restraint.inp 0.0008139311331 OK ( 0.31 sec) ethene-restraint2.inp 0.0008139311331 OK ( 0.33 sec) ethene-no-restraint.inp 0.0008004261709 OK ( 0.31 sec) ethene-ck-restraint.inp 0.0008004261709 OK ( 0.31 sec) H2O-restraint_3x3.inp 0.0007691554211 OK ( 0.11 sec) nh3-restraint4x6.inp 0.005036643722 OK ( 0.30 sec) nh3-restraint-fixd.inp 0.002764791319 OK ( 0.30 sec) loop.inp -1.109752142 OK ( 0.30 sec) pentadiene.inp 0.03471293069 OK ( 0.16 sec) cyhex.inp 0.03344674451 OK ( 0.22 sec) cycbut.inp 0.1466999556 OK ( 0.25 sec) H2O-1.inp -0.0001707547128 OK ( 0.15 sec) H2O-2-mul0.inp -0.0001707547128 OK ( 0.17 sec) H2O-2-ovwr.inp -0.0001707547128 OK ( 0.18 sec) H2O-2-multi.inp -0.0001707547128 OK ( 0.18 sec) H2O-2-multi-pw.inp -0.0001707547128 OK ( 0.19 sec) h2o2_amber.inp 0.03791021745 OK ( 0.09 sec) gly_amber.inp -0.007347946905 OK ( 0.16 sec) mol_amber.inp -0.00785339124 OK ( 0.10 sec) acn_respa.inp -0.1612282397 OK ( 1.00 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.31 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 1.28 sec) nh3_wat-restraint-fixd-4.inp -0.006103082 OK ( 0.30 sec) nh3_bfgs.inp -6.37288e-05 OK ( 0.26 sec) nh3_bfgs_r.inp -6.37306e-05 OK ( 0.26 sec) ethene_colv1_growth.inp 0.01249728763 OK ( 0.89 sec) ethene_colv1_growth_lim.inp 0.008771620652 OK ( 0.95 sec) H2O-restraint_2.inp 0.0002002514784 OK ( 0.21 sec) H2O-restraint_2r.inp 0.0002322717785 OK ( 0.21 sec) nh3-meta-walks_1.inp 0.000709668226 OK ( 0.81 sec) nh3-meta-walks_2.inp 0.01164271669 OK ( 0.86 sec) nh3-meta-walks_1r.inp 0.009558684015 OK ( 0.91 sec) nh3-meta-walks_2r.inp 0.01466335265 OK ( 0.76 sec) H2O-meta-combine.inp 0.001056691111 OK ( 0.20 sec) lewis.inp -25.42349944 OK ( 0.55 sec) test_combine.inp 0.0009719808228 OK ( 0.89 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-4 (69 of 365) done in 23.04 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.08 sec) c_10_Al3Ni2.inp - OK ( 0.06 sec) c_10_aSm.inp - OK ( 0.05 sec) c_10_BaPtSb.inp - OK ( 0.05 sec) c_10_bB.inp - OK ( 0.38 sec) c_10_Bi2Te3.inp - OK ( 0.05 sec) c_10_bO2.inp - OK ( 0.05 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.06 sec) c_10_Fe7W6.inp - OK ( 0.07 sec) c_10_H3Ho.inp - OK ( 0.08 sec) c_10_hgraphite.inp - OK ( 0.05 sec) c_10_LiNbO3.inp - OK ( 0.07 sec) c_10_Mo2B5.inp - OK ( 0.06 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.05 sec) c_12_Al2CdS4.inp - OK ( 0.05 sec) c_12_BPO4.inp - OK ( 0.05 sec) c_13_MoNi4.inp - OK ( 0.06 sec) c_13_PdS.inp - OK ( 0.06 sec) c_13_Te4Ti5.inp - OK ( 0.05 sec) c_14_cristaobalite.inp - OK ( 0.05 sec) c_14_keatite.inp - OK ( 0.09 sec) c_14_ST12.inp - OK ( 0.05 sec) c_15_BaS3.inp - OK ( 0.05 sec) c_15_chalcopyrite.inp - OK ( 0.06 sec) c_15_PZT.inp - OK ( 0.05 sec) c_15_stannite.inp - OK ( 0.06 sec) c_17_Al2Cu.inp - OK ( 0.07 sec) c_17_Al3Ti.inp - OK ( 0.07 sec) c_17_Al3Zr.inp - OK ( 0.07 sec) c_17_Al4Ba.inp - OK ( 0.06 sec) c_17_anatase.inp - OK ( 0.07 sec) c_17_aPa.inp - OK ( 0.06 sec) c_17_AsCuSiZr.inp - OK ( 0.07 sec) c_17_AuCu.inp - OK ( 0.06 sec) c_17_B50.inp - OK ( 0.18 sec) c_17_bBeO.inp - OK ( 0.08 sec) c_17_BCT5Si.inp - OK ( 0.05 sec) c_17_bNp.inp - OK ( 0.06 sec) c_17_bSn.inp - OK ( 0.06 sec) c_17_bU.inp - OK ( 0.09 sec) c_17_Cu2Sb.inp - OK ( 0.07 sec) c_17_CuTi3.inp - OK ( 0.06 sec) c_17_Ga2Hf.inp - OK ( 0.07 sec) c_17_gCuTi.inp - OK ( 0.06 sec) c_17_HoCoGa5.inp - OK ( 0.05 sec) c_17_In2S3.inp - OK ( 0.09 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 ( 0.07 sec) c_17_MoSi2.inp - OK ( 0.07 sec) c_17_N2.inp - OK ( 0.06 sec) c_17_NbNi8.inp - OK ( 0.07 sec) c_17_NbP.inp - OK ( 0.07 sec) c_17_PbO.inp - OK ( 0.06 sec) c_17_PPr4.inp - OK ( 0.12 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sym-1 (70 of 365) done in 4.15 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/LIBTEST test_01.inp - OK ( 3.16 sec) test_02.inp - OK ( 0.72 sec) test_pw.inp - OK ( 0.15 sec) test_pw_02.inp - OK ( 0.05 sec) test_pw_03.inp - OK ( 0.05 sec) test_pw_04.inp - OK ( 2.73 sec) test_pw_05.inp - OK ( 0.03 sec) test_cp_fm_gemm_01.inp - OK ( 0.13 sec) test_cp_fm_gemm_02.inp - OK ( 0.66 sec) eig.inp - OK ( 0.07 sec) dbcsr_mm_blas.inp - OK ( 5.61 sec) dbcsr_multistack.inp - OK ( 4.23 sec) dbcsr_types.inp - OK ( 0.99 sec) dbcsr_blocks_01.inp 2.097890895e+10 OK ( 14.08 sec) dbcsr_blocks_02.inp 2.122917413e+10 OK ( 12.30 sec) dbcsr_blocks_03.inp 2.156153369e+10 OK ( 4.26 sec) dbcsr_blocks_04.inp 2.13044391e+10 OK ( 6.02 sec) dbcsr_blocks_05.inp 2.145548829e+10 OK ( 7.29 sec) dbcsr_blocks_06.inp 165599.6072 OK ( 2.64 sec) dbcsr_types_01.inp 215164151.1 OK ( 11.37 sec) dbcsr_types_02.inp 215164151.1 OK ( 0.14 sec) dbcsr_types_03.inp 215164151.1 OK ( 0.11 sec) dbcsr_types_04.inp 215164151.1 OK ( 0.11 sec) dbcsr_types_05.inp 215164151.1 OK ( 0.12 sec) dbcsr_io_1.inp - OK ( 0.05 sec) dbcsr_order_N.inp 1910924.895 OK ( 2.87 sec) dbm_blocks_01.inp 2.097890895e+10 OK ( 0.20 sec) dbm_blocks_02.inp 2.122917413e+10 OK ( 0.16 sec) dbm_blocks_03.inp 2.156153369e+10 OK ( 0.13 sec) dbm_blocks_04.inp 2.13044391e+10 OK ( 0.17 sec) dbm_blocks_05.inp 2.145548829e+10 OK ( 0.12 sec) dbm_blocks_06.inp 165599.6072 OK ( 0.05 sec) dbm_order_N.inp 1910924.895 OK ( 0.65 sec) test_eri_mme_accuracy.inp - OK ( 1.02 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.22 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.98 sec) test_eri_mme_performance.inp - OK ( 1.64 sec) test_minimax.inp - OK ( 0.48 sec) test_shg_integrals_01.inp - OK ( 1.54 sec) test_shg_integrals_02.inp - OK ( 0.57 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/LIBTEST (71 of 365) done in 88.88 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ot-1 H2O.inp -17.13993295 OK ( 6.73 sec) H2O-print.inp -17.13993294 OK ( 8.19 sec) H2O-OT-1.inp -17.13993289 OK ( 3.45 sec) H2O-OT-2.inp -17.13993271 OK ( 2.02 sec) H2O-OT-3.inp -17.14010566 OK ( 5.13 sec) H2O-OT-4.inp -17.13983665 OK ( 2.38 sec) H2O-OT-5.inp -17.1402812 OK ( 0.76 sec) H2-1.inp -0.956353661 OK ( 5.32 sec) H2-2.inp -0.9315904261 OK ( 2.61 sec) H2-3.inp -0.9576445989 OK ( 3.30 sec) Ar-14.inp -20.95260104 OK ( 0.37 sec) Ar-15.inp -20.94915329 OK ( 0.65 sec) Ar-16.inp -20.95260104 OK ( 0.35 sec) Ar-17.inp -20.9491533 OK ( 2.13 sec) Ar-18.inp -20.95260104 OK ( 0.35 sec) Ar-19.inp -20.9491533 OK ( 0.62 sec) Ar-20.inp -20.95260104 OK ( 0.29 sec) Ar-21.inp -20.9491533 OK ( 0.68 sec) H2O-7.inp -16.61131961 OK ( 0.92 sec) H2O-8.inp -16.81101121 OK ( 13.50 sec) H2O-9.inp -16.81101158 OK ( 4.26 sec) H2O-10.inp -16.81101158 OK ( 0.70 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 4.31 sec) H2O-OT-ASPC-2.inp -17.13994191 OK ( 2.62 sec) H2O-OT-ASPC-3.inp -17.13994199 OK ( 4.87 sec) H2O-OT-ASPC-4.inp -17.13994198 OK ( 4.32 sec) H2O-OT-ASPC-5.inp -17.13993069 OK ( 2.66 sec) H2O-OT-ASPC-6.inp -17.13941008 OK ( 1.99 sec) H2O-bs_input.inp -17.13993294 OK ( 2.19 sec) H2O-broyden-1.inp -17.16150836 OK ( 5.55 sec) H2O-broyden-2.inp -17.16049548 OK ( 5.71 sec) H2O-inverse_up.inp -17.14017488 OK ( 4.81 sec) H2O-magnetic.inp - OK ( 1.86 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ot-1 (72 of 365) done in 105.61 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-plus_u H2O-rks-diag.inp 0.008103881426 OK ( 7.29 sec) H2O-rks-otcg.inp 0.008104246193 OK ( 6.26 sec) H2O-uks-diag.inp 0.007082609769 OK ( 4.06 sec) H2O-uks-otcg.inp 0.007082567454 OK ( 7.18 sec) H2O-rks-diag-mulliken.inp 0.0401646103 OK ( 5.25 sec) H2O-rks-otcg-mulliken.inp 0.04016161493 OK ( 24.58 sec) H2O-uks-diag-mulliken.inp 0.04340509184 OK ( 4.24 sec) H2O-uks-otcg-mulliken.inp 0.04340807378 OK ( 40.43 sec) H2O-rks-diag-lowdin.inp 0.07674874415 OK ( 4.25 sec) H2O-rks-otcg-lowdin.inp 0.07674870925 OK ( 0.37 sec) H2O-uks-diag-lowdin.inp 0.08364867485 OK ( 1.81 sec) H2O-uks-otcg-lowdin.inp 0.08364906016 OK ( 3.92 sec) H2O-rks-u_ramping.inp 0.04016322999 OK ( 9.00 sec) H2O-uks-u_ramping.inp 0.04016727344 OK ( 20.42 sec) H2O-rks-u_ramping_reset.inp 0.04016218153 OK ( 14.56 sec) H2O-uks-u_ramping_reset.inp 0.04016674741 OK ( 26.33 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-plus_u (73 of 365) done in 179.95 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866 OK ( 16.25 sec) H2O-ls-emd-ewindow.inp 2.23001755e-06 OK ( 4.95 sec) H2O-ls-emd-ngs.inp -17.05272806 OK ( 3.63 sec) H2O-ls-rtp-bch.inp -17.08907707 OK ( 3.57 sec) H2O-ls-rtp.inp -17.08907733 OK ( 5.39 sec) H2O-ls-rtp-scf-restart.inp -17.08907733 OK ( 1.93 sec) H2O-ls-emd-scf-restart.inp -17.08906866 OK ( 4.64 sec) H2O-ls-emd-mcweeny.inp -17.08906866 OK ( 12.03 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987 OK ( 3.88 sec) emd-KG.inp -18.11820187 OK ( 8.33 sec) H2plus-ls-rtp.inp -0.5280970645 OK ( 6.55 sec) H2plus-ls-rtp2.inp -0.536241617 OK ( 5.18 sec) H2O-ls-emd-mixing.inp -17.08894042 OK ( 28.55 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372557 OK ( 29.46 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ls-rtp (74 of 365) done in 134.35 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.15650877 OK ( 6.44 sec) H2O-32-dftb-ls-8.inp -65.15650905 OK ( 2.20 sec) H2O-32-dftb-trs4-dyn.inp -32.57418613 OK ( 1.24 sec) H2_curvy-1.inp -27.80868729 OK ( 2.40 sec) H2_curvy-2.inp -27.80868729 OK ( 3.50 sec) H2_curvy-3.inp -27.80868729 OK ( 1.45 sec) H2O-chebyshev-01.inp -32.57418728 OK ( 8.70 sec) H2O-ewindow-01.inp -17.17845907 OK ( 6.90 sec) H2O-dft-ecube.inp -51.49612315 OK ( 13.00 sec) H2O-dipole.inp 0.4862112 OK ( 3.78 sec) H2O-restart-write.inp -51.49612315 OK ( 4.98 sec) H2O-restart-read.inp -51.49612342 OK ( 1.80 sec) H2O-restart-read-curvy.inp -51.49612407 OK ( 2.38 sec) H2O-curvy-prop.inp -17.16392679 OK ( 4.56 sec) H2O-dftb-tc2-1.inp -65.15650935 OK ( 1.97 sec) H2O-dftb-tc2-2.inp -65.15650935 OK ( 2.09 sec) ch4_DIIS-TRS4.inp -7.995026751 OK ( 1.83 sec) cho_DIIS-TRS4.inp -22.13702802 OK ( 3.53 sec) C_TRS4.inp -5.308661094 OK ( 25.64 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dm-ls-scf-3 (75 of 365) done in 98.39 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-stda-force h2o_f01.inp -17.04837835 OK ( 21.48 sec) h2o_f02.inp -17.10271326 OK ( 9.04 sec) h2o_f03.inp -17.00411158 OK ( 10.50 sec) h2o_f04.inp -17.04707452 OK ( 9.61 sec) h2o_f05.inp -17.24250916 OK ( 11.74 sec) h2o_f06.inp -17.24250916 OK ( 9.61 sec) h2o_f07.inp -17.23463664 OK ( 10.88 sec) h2o_f08a.inp -17.23033099 OK ( 18.92 sec) h2o_f08b.inp -17.23207214 OK ( 15.16 sec) CH2O_stda-xtb-s_virtual_shift.inp 0.0779158 OK ( 11.62 sec) water_xTB_virtual_shift.inp 0.236164 OK ( 21.17 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-stda-force (76 of 365) done in 149.73 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.04511253985 OK ( 0.70 sec) multipole_dip_qu.dbg_f_real.inp 0.04511287382 OK ( 3.60 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929 OK ( 1.15 sec) multipole_dipole.dbg_f.inp -0.3863523169 OK ( 0.97 sec) multipole_dipole.dbg_f_real.inp -0.3863519829 OK ( 1.18 sec) multipole_dipole.dbg_f_rec.inp -0.3875468693 OK ( 1.91 sec) multipole_quadrupole.dbg_f.inp -0.9649256212 OK ( 1.23 sec) multipole_quadrupole.dbg_f_real.inp -0.9649256212 OK ( 2.99 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475286 OK ( 2.03 sec) deca_ala_avg2.inp -1.046403931 OK ( 0.44 sec) deca_ala_noavg.inp -1.036150905 OK ( 0.25 sec) multipole_ch_dip.dbg_st.inp 1.3965e-08 OK ( 1.33 sec) multipole_ch_dip_qu.dbg_st.inp 3.6256e-08 OK ( 0.72 sec) multipole_ch_qu.dbg_st.inp 5.1372e-08 OK ( 0.56 sec) multipole_charge.dbg_st.inp 1.738e-09 OK ( 0.20 sec) multipole_dip_qu.dbg_st.inp 3.2585e-08 OK ( 0.67 sec) multipole_dipole.dbg_st.inp 1.066e-08 OK ( 1.08 sec) multipole_quadrupole.dbg_st.inp 5.7906e-08 OK ( 1.17 sec) water_charge_no_array.inp -0.0003964367484 OK ( 1.29 sec) water_charge_array.inp -0.0003964367484 OK ( 1.20 sec) water_charge_no_array_ewald.inp -0.0003964974328 OK ( 0.76 sec) water_charge_array_ewald.inp -0.0003964974328 OK ( 0.67 sec) water_charge_no_array_pme.inp -0.0003964366851 OK ( 1.47 sec) water_charge_array_pme.inp -0.0003964366851 OK ( 1.21 sec) argon_atprop.inp -0.2112299639 OK ( 1.02 sec) water_atprop_spme.inp 0.003747604587 OK ( 0.98 sec) water_atprop_pme.inp 0.003755557608 OK ( 2.18 sec) water_atprop_ewald.inp 0.003756647045 OK ( 0.83 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-1-4 (77 of 365) done in 33.82 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/SE/regtest water_3.inp -12.77734717 OK ( 2.91 sec) mol.inp -71.38319575 OK ( 17.43 sec) h2_dbg_0.inp -0.007521270062 OK ( 0.39 sec) h2_dbg_1.inp 0.07449104436 OK ( 0.40 sec) h2_dbg_-2_2.inp -316.5142764 OK ( 0.12 sec) h2_dbg_-2.inp -14.74473538 OK ( 0.82 sec) water_3_fdbg.inp -348.9415046 OK ( 4.74 sec) water_3_fdbg_inv.inp -352.1282891 OK ( 4.54 sec) water_3_full.inp -12.81907199 OK ( 2.73 sec) water_3_full_num.inp -12.81907197 OK ( 2.94 sec) water_3_NOwalls.inp -12.79070273 OK ( 11.84 sec) water_3_walls.inp -12.77641355 OK ( 13.06 sec) water_3_walls_q.inp -12.78669775 OK ( 6.15 sec) zwitt.inp -33.63388758 OK ( 13.19 sec) mol_CSVR_gen1.inp -37.69049291 OK ( 8.37 sec) mol_CSVR_gen2.inp -37.67509074 OK ( 8.68 sec) mol_CSVR_gen3.inp -37.7007452 OK ( 8.69 sec) mol_sph_cut.inp -70.70969683 OK ( 6.20 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/SE/regtest (78 of 365) done in 113.19 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/xTB/regtest-1 ch2o.inp -7.844565703 OK ( 6.56 sec) ch2o_geo.inp -7.846529425 OK ( 0.53 sec) ch2o_lsd.inp -7.196501824 OK ( 9.30 sec) ch2o_smear.inp -7.196501824 OK ( 8.41 sec) tmol.inp -41.90845661 OK ( 10.65 sec) h2.inp -1.034582236 OK ( 4.49 sec) h2_kab.inp -0.9981670761 OK ( 3.40 sec) h2o-md.inp -185.1438571 OK ( 12.20 sec) h2o_str.inp -5.765246732 OK ( 6.19 sec) h2o_strsym.inp - OK ( 3.64 sec) h2o-atprop.inp -185.162622 OK ( 6.49 sec) h2o-atprop0.inp -187.4549931 OK ( 0.94 sec) si_geo.inp -14.51194887 OK ( 6.75 sec) si_kp.inp -14.73191526 OK ( 15.26 sec) h2o_dimer.inp -11.54506384 OK ( 12.47 sec) ghost.inp -1.034582219 OK ( 0.49 sec) tcif.inp -27.71649843 OK ( 5.63 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/xTB/regtest-1 (79 of 365) done in 113.40 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035427 OK ( 5.85 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035427 OK ( 2.21 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446 OK ( 6.63 sec) H2O-hybrid-cam-lda0.inp -76.47215215 OK ( 1.82 sec) H2O-tpssx_libxc.inp -33.88300963 OK ( 4.97 sec) diamond_br89_libxc_uks.inp -11.06630465 OK ( 11.40 sec) diamond_br89_libxc.inp -11.06581271 OK ( 8.25 sec) H2O-tpss_lsd.inp -34.34060246 OK ( 11.39 sec) H2O-hybrid-wb97x2lp-libxc.inp -16.89949368 OK ( 8.38 sec) H2O-hybrid-wb97x2tqz-libxc.inp -16.91942373 OK ( 4.40 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-libxc (80 of 365) done in 65.30 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-nmr-6 ch4-gapw-1.inp 332.896 OK ( 12.57 sec) ch4-gapw-2.inp 333.015 OK ( 3.36 sec) ch4-gapw-3.inp 333.051 OK ( 8.76 sec) ch4-gapw-4.inp 333.493 OK ( 5.29 sec) ch4-gapw-5.inp 290.901 OK ( 1.49 sec) no-gapw-1.inp 1586.44 OK ( 12.44 sec) no-gapw-2.inp 13170.6 OK ( 3.73 sec) no-gapw-3.inp 13191.1 OK ( 5.67 sec) no-gapw-4.inp 333.318 OK ( 8.56 sec) no-gapw-5.inp 16350.1 OK ( 3.96 sec) ch4-gapw-1-distributed.inp 332.896 OK ( 5.17 sec) ch4-gapw-1-replicated.inp 332.896 OK ( 4.70 sec) no-gapw-1-distributed.inp 1586.56 OK ( 14.60 sec) no-gapw-1-replicated.inp 1586.56 OK ( 19.63 sec) w2_qmmm-1.inp 229.358 OK ( 13.83 sec) w2_qmmm-2.inp 230.058 OK ( 7.41 sec) w2_qmmm-3.inp 230.14 OK ( 2.39 sec) ch4-gapw-gpw-1.inp 163.314 OK ( 4.58 sec) no-gapw-gpw-1.inp 1618.59 OK ( 9.08 sec) h2-gapw-1.inp 23.6339 OK ( 1.84 sec) ch3m-gapw-1.inp 424.976 OK ( 2.97 sec) ch3p-gapw-1.inp 692.084 OK ( 5.18 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-nmr-6 (81 of 365) done in 157.20 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rpa-cubic-scaling-2 H2O_md.inp -17.13927411 OK ( 15.67 sec) H2O_md_periodic.inp -17.15231032 OK ( 12.98 sec) H2O_dh_admm.inp -17.3969899 OK ( 15.21 sec) H2O_dh_meta.inp -17.17027964 OK ( 12.69 sec) H2O_dh_stress.inp 247150.9729 OK ( 13.30 sec) CH3_md_admm.inp -7.3584429 OK ( 37.91 sec) CH3_md_periodic.inp -6.826364544 OK ( 13.48 sec) H2O_added_mos.inp - OK ( 14.10 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rpa-cubic-scaling-2 (82 of 365) done in 135.34 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-static CH3_tddfpt_smeared_occ.inp 0.490948 OK ( 14.03 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-static (83 of 365) done in 14.03 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-grad-1 H2O_grad_mme.inp -16.76697306 OK ( 16.83 sec) H2O_grad_gpw.inp -16.99004937 OK ( 22.29 sec) H2O_grad_gpw_single_group.inp -16.99004937 OK ( 23.87 sec) HF_dipole.inp -24.66045466 OK ( 22.76 sec) H2_H2_no_freeHFX.inp -2.30743215 OK ( 17.71 sec) H2_MP2_debug.inp -1.146241032 OK ( 22.59 sec) H2O_grad_ri-hfx.inp -16.76437041 OK ( 19.02 sec) H2O_grad_blksize.inp -16.99004937 OK ( 25.80 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-grad-1 (84 of 365) done in 170.87 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-debug-1 h2o_dipole.inp 0.9089276367 OK ( 16.87 sec) h2o_polar.inp 16.63476914 OK ( 9.63 sec) h2o_pdip.inp 0.9610185618 OK ( 11.71 sec) h2o_periodic.inp 13.97414407 OK ( 11.44 sec) h2o_gga.inp 16.51424715 OK ( 17.84 sec) h2o_gapw.inp 17.06084534 OK ( 10.01 sec) h2o_gapw_xc.inp 17.06560589 OK ( 12.61 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-debug-1 (85 of 365) done in 90.11 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 680.951 OK ( 18.27 sec) O2-UKS-NMR-2.inp 681.443 OK ( 15.35 sec) O2-UKS-NMR-3.inp 681.319 OK ( 20.64 sec) O2-UKS-NMR-4.inp 714.209 OK ( 9.23 sec) O2-UKS-NMR-5.inp 681.486 OK ( 15.44 sec) O2-UKS-NMR-6.inp 681.472 OK ( 15.35 sec) O2-UKS-NMR-7.inp 681.529 OK ( 14.46 sec) O2-UKS-NMR-8.inp 681.472 OK ( 16.13 sec) O2-UKS-NMR-9.inp 681.319 OK ( 13.98 sec) O2-UKS-NMR-10.inp 681.529 OK ( 15.86 sec) O2-UKS-NMR-11.inp 681.551 OK ( 16.08 sec) O2-UKS-NMR-12.inp 683.862 OK ( 16.17 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-nmr-uks-1 (86 of 365) done in 186.97 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-scalable-gw 01_G0W0_periodic_H2O.inp 9.855 OK ( 6.48 sec) 02_G0W0_IH_SOC_LDOS.inp:E_G0W0_direct_gap 17.813 OK ( 7.44 sec) 02_G0W0_IH_SOC_LDOS.inp:E_SCF_SOC_gap 11.344 OK ( 7.44 sec) 03_G0W0_bandstructure_IH_chain.inp:E_G0W0_direct_gap 21.962 OK ( 12.96 sec) 03_G0W0_bandstructure_IH_chain.inp:E_G0W0_SOC_gap 21.678 OK ( 12.96 sec) 04_G0W0_SOC_TeH_chain_open_shell_kp_extrapol.inp 5.178 OK ( 9.05 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_G0W0_direct_gap 5.178 OK ( 2.90 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_SCF_SOC_gap 0.306 OK ( 2.90 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_G0W0_SOC_gap 5.134 OK ( 2.90 sec) 06_G0W0_periodic_H2O_Hedin_shift.inp 10.417 OK ( 5.26 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF.inp 10.315 OK ( 21.68 sec) 08_G0W0_periodic_H2Te_kp_sampling_SCF_FREQ_MAX_FIT_10_eV.inp 10.78 OK ( 23.40 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-scalable-gw (87 of 365) done in 115.37 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943505 OK ( 5.36 sec) H2O-trunc-auto.inp -75.99943505 OK ( 2.66 sec) H2O-coul-0.inp -76.02314791 OK ( 2.04 sec) H2O-trunc-auto-md.inp -75.23859765 OK ( 7.71 sec) CH3-trunc-auto.inp -39.13005531 OK ( 6.83 sec) CH3-trunc-1.inp -39.36116309 OK ( 7.01 sec) CH3-trunc-auto-md.inp -38.7264302 OK ( 6.88 sec) CH3-coul-0.inp -39.3991023 OK ( 3.37 sec) h2o-respa.inp -76.02310919 OK ( 18.29 sec) h2o-respa_restart.inp -76.02267217 OK ( 12.23 sec) H2O-id-auto.inp -88.00800459 OK ( 1.94 sec) graphene_periodic_XY.inp -77.25992466 OK ( 3.50 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hfx-periodic (88 of 365) done in 77.81 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349885 OK ( 22.09 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212145 OK ( 20.32 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452 OK ( 2.74 sec) CH2O_tddfpt_stda-pbe-s_doexchange.inp 0.155105 OK ( 3.86 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483 OK ( 8.11 sec) CH2O_stda-xtb-s.inp 0.0779158 OK ( 0.58 sec) CH2O_stda-dip.inp 0.0779158 OK ( 0.68 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658 OK ( 8.82 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329 OK ( 10.70 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565 OK ( 2.19 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391 OK ( 4.36 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489 OK ( 2.83 sec) H2O_tddfpt_stda-s-1.inp 0.173021 OK ( 1.71 sec) NO_tddfpt_stda-s-1.inp 0.375613 OK ( 5.81 sec) water_xTB.inp 0.125917 OK ( 15.49 sec) water_xTBi_NTO.inp 0.125917 OK ( 7.36 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-stda (89 of 365) done in 117.65 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-5 JAC.inp -123.3535437 OK ( 8.92 sec) JAC_us.inp -123.3028415 OK ( 9.19 sec) JAC_gen.inp -125.3316819 OK ( 9.64 sec) arginine.inp 0.1094507244 OK ( 0.29 sec) arginine0.inp 0.1152673853 OK ( 0.23 sec) arginine_crossC.inp 0.1152673853 OK ( 0.25 sec) water_reord.inp 0.001837009433 OK ( 1.17 sec) phenobenz.inp 0.2187388483 OK ( 0.45 sec) liquid.inp -85.77479499 OK ( 1.35 sec) wat125.inp -2.014827862 OK ( 0.41 sec) wat125_Tanneal.inp 125.766658 OK ( 0.40 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.51 sec) argon_GENPOT.inp -0.2112299542 OK ( 0.80 sec) H2O-1-GENPOT.inp -0.0001707547128 OK ( 0.17 sec) H2O-1-GENPOT-2.inp -0.0001707547128 OK ( 0.40 sec) argon_GENPOT_fcc-ql.inp 0.7372533149 OK ( 0.33 sec) H2OFe-5_75.inp -4.640857361 OK ( 0.78 sec) acn-2.inp - OK ( 0.85 sec) H2OFe-5_75-2.inp - OK ( 0.41 sec) I3.inp 13.03987398 OK ( 0.19 sec) water_tip4p.inp -0.01113905294 OK ( 1.03 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-5 (90 of 365) done in 37.77 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-xc 1He_PBE.inp -2.892132545 OK ( 0.10 sec) 1He_PBEsol.inp -2.857059742 OK ( 0.07 sec) 1He_PBE0.inp -2.894541926 OK ( 0.04 sec) 1He_PBEsol0.inp -2.870771313 OK ( 0.03 sec) 3He_PBE.inp -1.898978065 OK ( 0.03 sec) 3He_PBEsol.inp -1.865368394 OK ( 0.03 sec) 3He_PBE0.inp -1.898189559 OK ( 0.03 sec) 3He_PBEsol0.inp -1.874085009 OK ( 0.03 sec) 1Ne_PBE.inp -128.8312029 OK ( 0.04 sec) 1Ne_PBEsol.inp -128.4920821 OK ( 0.10 sec) 1Ne_PBE0.inp -128.8360414 OK ( 0.05 sec) 1Ne_PBEsol0.inp -128.5969814 OK ( 0.04 sec) 1H2_PBE.inp -1.158884432 OK ( 9.37 sec) 3H2_PBE.inp -0.7952706724 OK ( 13.78 sec) 1H2_PBEsol.inp -1.140600615 OK ( 7.93 sec) 3H2_PBEsol.inp -0.7757007453 OK ( 13.46 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-xc (91 of 365) done in 45.14 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-kp-hfx-ri-2 diamond_gapw_tc.inp -75.01628107 OK ( 8.97 sec) diamond_gpw_stress.inp -4128.443132 OK ( 6.16 sec) hBN_gapw_ovlp.inp -86.26018559 OK ( 13.29 sec) hBN_gpw_pbe0.inp -8.628406067 OK ( 7.70 sec) LiH_gapw_stress.inp -22016.86804 OK ( 6.93 sec) He_debug.inp - OK ( 23.39 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-kp-hfx-ri-2 (92 of 365) done in 66.44 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ot-2 N3-1.inp -29.59821176 OK ( 3.34 sec) N3-2.inp -29.65939373 OK ( 5.62 sec) N3-3.inp -29.49122674 OK ( 3.13 sec) N3-4.inp -29.2153556 OK ( 3.11 sec) N3-5.inp -29.50709985 OK ( 4.69 sec) N3-6.inp -29.4719005 OK ( 2.74 sec) N3-7.inp -29.3532816 OK ( 2.94 sec) N3-8.inp -27.52917559 OK ( 3.36 sec) N3-9.inp -29.51855562 OK ( 1.08 sec) N3-10.inp -29.76885497 OK ( 0.92 sec) H2O-sic-ad-1.inp -16.09479367 OK ( 3.48 sec) H2O-sic-ad-2.inp -16.19214133 OK ( 2.90 sec) H-1.inp -0.4874805213 OK ( 3.25 sec) H-2.inp -0.4874758872 OK ( 0.30 sec) H2O-1.inp -15.4223921 OK ( 0.61 sec) H2O.inp -17.16150636 OK ( 1.43 sec) H2O-dist-1.inp -34.28553811 OK ( 2.28 sec) H2O-dist-2.inp -34.28553811 OK ( 0.95 sec) H2O-dist-3.inp -34.28553811 OK ( 0.77 sec) H2O-dist-4.inp -34.28553811 OK ( 0.64 sec) H2O-dist-8.inp -33.4701239 OK ( 2.13 sec) H2_trip.inp -0.7174062327 OK ( 3.49 sec) C-sic-1.inp -5.301453041 OK ( 6.86 sec) C-sic-2.inp -5.327605754 OK ( 2.25 sec) C_ot.inp -5.337464545 OK ( 2.01 sec) C_fermi.inp -5.341092846 OK ( 0.55 sec) Al_fermi.inp -8.172968387 OK ( 4.48 sec) H2O-plan-2.inp - OK ( 3.29 sec) H2O-plan-3.inp - OK ( 3.00 sec) H2O-broy.inp -15.92280593 OK ( 1.13 sec) H2O-dist-17.inp -33.4701239 OK ( 0.40 sec) CH4-1.inp -7.945068706 OK ( 14.00 sec) CH4-2.inp -7.945068706 OK ( 8.83 sec) CH4-3.inp -7.945068706 OK ( 6.10 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ot-2 (93 of 365) done in 106.06 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506 OK ( 4.41 sec) H2O-gapw-all.inp -75.88129901 OK ( 4.90 sec) H2O-gapw-all_localize.inp 7.028820965 OK ( 4.39 sec) H2O-gapw-all_localize_crazy.inp 7.028820964 OK ( 5.59 sec) H2O-gapw-all_loc_list.inp 6.987603746 OK ( 6.70 sec) H2O-gapwxc-gth.inp -17.16421781 OK ( 6.12 sec) H2S-gapw.inp -11.26886318 OK ( 4.67 sec) HF_gapw_all_LB.inp -98.78814781 OK ( 4.00 sec) OF_gapw_all_lsd_LB.inp -174.1009373 OK ( 6.08 sec) H-gapw-all.inp -0.4930318067 OK ( 3.21 sec) He2-all.inp -5.004295225 OK ( 8.44 sec) He2-all-md.inp -5.0291507 OK ( 11.89 sec) H2O-gapw-gth-pvh.inp -17.16034506 OK ( 4.45 sec) H2O-gapw-all_noortho.inp -75.88145711 OK ( 4.87 sec) H2O-gapw-all_localize_noortho.inp 7.031761159 OK ( 5.09 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.031761168 OK ( 5.70 sec) Be_GAPW.inp -14.78558414 OK ( 5.47 sec) Na_atom.inp -154.8056356 OK ( 9.19 sec) h2o_dist.inp -17.10541211 OK ( 5.21 sec) H2S-gapw-gop.inp -11.25667349 OK ( 7.40 sec) H2S-gapw-ot.inp -11.0331865 OK ( 9.33 sec) H2S-gapw-gop-ot.inp -11.25777226 OK ( 11.24 sec) xrd.inp - OK ( 6.73 sec) HF_gapw_TPSS.inp -100.3825613 OK ( 9.51 sec) HF_voronoi.inp -24.76685071 OK ( 16.06 sec) HF_all_voronoi.inp -99.8189293 OK ( 8.73 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gapw (94 of 365) done in 179.40 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754473 OK ( 7.91 sec) argon06.inp -85.18920857 OK ( 2.97 sec) argon07.inp -85.02497818 OK ( 6.40 sec) argon08.inp -85.02306261 OK ( 8.20 sec) argon09.inp -85.02787776 OK ( 5.78 sec) argon10.inp -85.0278647 OK ( 5.30 sec) argon11.inp -84.67837137 OK ( 7.08 sec) argon12.inp -84.67843112 OK ( 8.35 sec) argon13.inp -84.81673426 OK ( 6.76 sec) argon14.inp -84.69943318 OK ( 1.79 sec) argon-beef.inp -42.46387625 OK ( 10.89 sec) dftd3bj_t1.inp -0.003551237838 OK ( 2.02 sec) dftd3bj_t2.inp -0.0589735622 OK ( 3.83 sec) dftd3bj_t3.inp -0.001124240038 OK ( 5.18 sec) dftd3bj_t4.inp -84.29833903 OK ( 2.75 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dft-vdw-corr-3 (95 of 365) done in 85.20 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-pod helium-pbe-3A.inp -5.073245962 OK ( 9.99 sec) helium-pbe-4A.inp -5.080595414 OK ( 8.67 sec) helium-pbe-5A.inp -5.082976664 OK ( 4.79 sec) ethylene-pbe-4A.inp -26.56120429 OK ( 15.67 sec) furane-pbe-4A.inp -80.83277823 OK ( 32.44 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-pod (96 of 365) done in 71.56 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-pol H2O-dimer-dangchang.inp -0.007071494644 OK ( 0.12 sec) H2OandI-dangchang.inp -2.649722647 OK ( 8.23 sec) deca_cg.inp -0.7108721183 OK ( 0.26 sec) deca_sc.inp -0.2527794713 OK ( 0.37 sec) ethanol_cg.inp -0.09237742877 OK ( 0.06 sec) ethanol_sc.inp -0.09237742877 OK ( 0.08 sec) nacl_cg.inp -160.3038542 OK ( 1.24 sec) nacl_sc.inp -160.3038542 OK ( 1.96 sec) quartz_cg.inp 11.09106256 OK ( 13.28 sec) quartz_sc.inp 11.09106257 OK ( 8.97 sec) flibe.inp -1.175120404 OK ( 0.18 sec) fli_small1.inp 1.310083444 OK ( 0.05 sec) fli_small2.inp -0.280532103 OK ( 0.05 sec) fli_small3.inp -0.2042610216 OK ( 0.05 sec) KCl.inp -24.17934865 OK ( 2.11 sec) H2O-dimer-dangchang-2.inp -0.007071494644 OK ( 0.08 sec) H2O-dimer-ref.inp - OK ( 0.05 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-pol (97 of 365) done in 37.15 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-gapw H2O_GAPW_1.inp 0.54888 OK ( 11.16 sec) H2O_GAPW_2.inp 0.590943 OK ( 9.07 sec) H2O_GAPW_3.inp 0.609312 OK ( 10.79 sec) H2O_GAPW_4.inp 0.619451 OK ( 8.17 sec) H2O_GAPW_5.inp 0.548873 OK ( 6.19 sec) H2O_GAPW_6.inp 0.609352 OK ( 7.07 sec) H2O_GAPW_XC_1.inp 0.619451 OK ( 6.48 sec) H2O_GAPW_XC_2.inp 0.812642 OK ( 7.24 sec) H2O_GAPW_XC_3.inp 0.845166 OK ( 14.57 sec) H2O_GAPW_XC_4.inp 0.845146 OK ( 7.50 sec) H2O_GAPW_1_triplet.inp 0.509622 OK ( 6.58 sec) Ne_GAPW_triplet.inp 1.6697 OK ( 8.75 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-gapw (98 of 365) done in 103.55 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/ATOM/regtest-2 H.inp -0.4999999998 OK ( 0.31 sec) He_1.inp -1.399307797 OK ( 0.05 sec) He_2.inp -1.336212351 OK ( 0.05 sec) He_3.inp -1.416270865 OK ( 0.05 sec) He_5.inp -1.408879881 OK ( 0.05 sec) F_1.inp -24.17195477 OK ( 0.09 sec) F_2.inp -24.17195477 OK ( 0.09 sec) F_3.inp -24.17195477 OK ( 0.09 sec) F_4.inp -23.51779082 OK ( 0.08 sec) F_5.inp -23.43762368 OK ( 0.08 sec) U.inp -25598.25332 OK ( 3.46 sec) Ru.inp -15.95180662 OK ( 1.62 sec) Ru_basis.inp -15.95180662 OK ( 0.05 sec) Ru_conf.inp -15.98977747 OK ( 2.58 sec) atom_1.inp -0.4625068826 OK ( 0.05 sec) atom_2.inp -0.3568591391 OK ( 0.05 sec) atom_3.inp -0.4625068826 OK ( 0.05 sec) atom_4.inp -0.1465317301 OK ( 0.05 sec) atom_5.inp -0.4625068826 OK ( 0.06 sec) atom_c1.inp -0.460470116 OK ( 0.03 sec) atom_c2.inp -0.3486336494 OK ( 0.03 sec) atom_c3.inp -0.460470116 OK ( 0.03 sec) atom_c4.inp -0.03818239205 OK ( 0.03 sec) atom_c5.inp -0.460470116 OK ( 0.03 sec) slater_0.inp -2.847630187 OK ( 0.02 sec) slater_1.inp -526.292494 OK ( 0.02 sec) slater_2.inp -24.24303605 OK ( 0.14 sec) slater_3.inp -2.838751324 OK ( 0.03 sec) slater_4.inp 8.063992741 OK ( 0.05 sec) slater_5.inp 109583.1142 OK ( 0.05 sec) slater_6.inp 3762956.061 OK ( 0.12 sec) slater_7.inp -2.86165513 OK ( 0.78 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615444 OK ( 0.13 sec) slater_10.inp -2.84105821 OK ( 0.04 sec) Hg.inp -19601.62477 OK ( 2.05 sec) C.inp -37.7998718 OK ( 0.18 sec) C_ADMM.inp -37.7587218 OK ( 0.31 sec) C_tpss.inp -37.80143887 OK ( 0.24 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/ATOM/regtest-2 (99 of 365) done in 13.27 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Pimd/regtest-2 water-micro-helium.inp 0.001071348962 OK ( 0.36 sec) water-micro-helium-therminit.inp 0.001071374994 OK ( 0.33 sec) w512_pint_nose.inp 9.578071153 OK ( 1.79 sec) w512_pint_gle.inp -3.5646497 OK ( 1.83 sec) w512_pint_pile.inp 3.107998057 OK ( 2.75 sec) w512_pint_piglet.inp 218.9911465 OK ( 6.26 sec) w512_pint_qtb_fp0.inp 3.109715263 OK ( 3.26 sec) w512_pint_qtb_fp1.inp 3.110270402 OK ( 3.98 sec) w512_pint_qtb_fp1-1.restart 3.15487592 OK ( 5.07 sec) centroid_velocity_init.inp 0.3299975199 OK ( 0.86 sec) he32_density.inp -2.141557593e-05 OK ( 2.90 sec) he32_only_worm.inp 0.0003284803258 OK ( 0.23 sec) he32_only_worm_restart.inp 0.0003105689382 OK ( 0.18 sec) water-in-helium-worm.inp -0.0004243530344 OK ( 0.71 sec) water-in-helium-striding.inp 0.09214963489 OK ( 0.45 sec) water_in_helium_nnp.inp 0.1885428482 OK ( 1.52 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Pimd/regtest-2 (100 of 365) done in 32.46 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-5 si8_pmix.inp -31.29234301 OK ( 5.62 sec) si8_kerker.inp -31.15224295 OK ( 3.12 sec) si8_pulay.inp -31.16058546 OK ( 3.30 sec) si8_broy.inp -31.14863008 OK ( 3.22 sec) si8_pulay_md.inp -31.16216175 OK ( 11.16 sec) si8_pulay_skip.inp -31.16145405 OK ( 4.57 sec) si8_pulay_reduce.inp -31.16058546 OK ( 2.32 sec) si8_pulay_restore.inp -31.16058546 OK ( 2.47 sec) si8_pulay_inverse.inp -31.16058546 OK ( 4.13 sec) si8_pulay_inv_dbcsr.inp -31.16058546 OK ( 3.22 sec) si8_pulay_off.inp -31.16058546 OK ( 2.63 sec) si8_pmix_nosmear_mocubes.inp -31.18760297 OK ( 2.63 sec) si8_pulay_mocubes.inp -31.16058546 OK ( 3.28 sec) si7c_kerker_test4.inp -32.89224024 OK ( 4.25 sec) si7c_kerker_test4_nopmix.inp -32.96309487 OK ( 4.16 sec) si7c_pulay_gapw.inp -32.83223838 OK ( 4.19 sec) si7c_broy_gapw.inp -32.75458171 OK ( 4.27 sec) si7c_broy_gapw_a04_atomic.inp -32.8400475 OK ( 5.38 sec) si7c_broy_gapw_a04_restart.inp -32.70494374 OK ( 0.93 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202169 OK ( 5.54 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-5 (101 of 365) done in 80.39 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-almo-2 almo-fullx.inp -137.6538696 OK ( 9.03 sec) almo-no-deloc.inp -137.5573048 OK ( 3.33 sec) s-almo-no-deloc.inp -376.1008303 OK ( 21.53 sec) s-almo-no-deloc-odd-ne.inp -115.2556114 OK ( 18.51 sec) FH-chain.inp -98.10832 OK ( 11.74 sec) ion-pair.inp -115.0062797 OK ( 49.74 sec) LiF.inp -127.5393195 OK ( 45.43 sec) zero-electron-frag.inp -98.72860526 OK ( 16.48 sec) matrix-iterate.inp -127.3791245 OK ( 13.37 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-almo-2 (102 of 365) done in 189.16 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/SE/regtest-3-2 H2_check.inp -0.0371156628 OK ( 0.05 sec) O2.inp -23.35034419 OK ( 5.82 sec) H2O-3.inp -23.37414918 OK ( 24.96 sec) N3-rp_colvar.inp -270.2156344 OK ( 74.27 sec) Periclase.inp -44.9984819 OK ( 10.12 sec) Periclase_2.inp -42.82308227 OK ( 45.25 sec) H2O-MNDO-KDSOd.inp -351.3790806 OK ( 30.10 sec) LM-KSDO.inp -5270.281693 OK ( 28.41 sec) LM-KSDO-D.inp -5270.377102 OK ( 18.06 sec) SiO2.inp -2190.754856 OK ( 19.03 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/SE/regtest-3-2 (103 of 365) done in 256.08 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.96344486 OK ( 17.25 sec) H2O-hfx-identity.inp -76.00818469 OK ( 19.04 sec) H2O-hfx-periodic-ri-truncated.inp -67.51965939 OK ( 19.53 sec) H2O-hybrid-b3lyp.inp -76.29352168 OK ( 2.70 sec) CH-hfx-ri-mo.inp -38.20089451 OK ( 11.29 sec) CH-hfx-ri-rho.inp -38.26515058 OK ( 6.87 sec) CH3-ADMM.inp -7.400248402 OK ( 19.38 sec) CH3-hfx-converged.inp -7.213172101 OK ( 13.52 sec) Ne-hybrid-periodic-shortrange.inp -772.9611325 OK ( 24.64 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hfx-ri (104 of 365) done in 134.22 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -663.3972841 OK ( 67.54 sec) tyrosine_NVT.inp -481.7160599 OK ( 24.23 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/SE/regtest-force-mixing (105 of 365) done in 91.77 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-stda-force-3 h2o_f18.inp -16.6686002 OK ( 35.37 sec) h2o_f19.inp -16.67209151 OK ( 17.45 sec) h2o_f20.inp -16.67215318 OK ( 12.47 sec) h2o_f21.inp -17.01262005 OK ( 8.34 sec) h2o_f22.inp -17.13162782 OK ( 12.07 sec) h2o_f23.inp -17.19069235 OK ( 7.39 sec) h2o_f24.inp -17.19751729 OK ( 16.87 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-stda-force-3 (106 of 365) done in 109.96 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.399634215 OK ( 23.24 sec) CH3-PBE0.inp -7.400420565 OK ( 8.87 sec) CH3-PBE0_TC.inp -7.382765001 OK ( 13.61 sec) CH4-HSE06.inp -8.078144622 OK ( 8.53 sec) CH4-HSE06_2.inp -8.078144622 OK ( 7.61 sec) CH4-HSE06_TC_2.inp -8.078144622 OK ( 11.97 sec) CH4-rsLDA.inp -8.481375108 OK ( 8.59 sec) CH4-PBE0.inp -8.079211085 OK ( 6.07 sec) CH4-PBE0_TC.inp -8.065569581 OK ( 11.89 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hfx-wfn-fitting (107 of 365) done in 100.38 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756106 OK ( 24.16 sec) H2plus2_implicit_md.inp -0.4805707795 OK ( 11.79 sec) Hplus_dbl_cstr_md.inp -0.2405568842 OK ( 10.07 sec) H2O_dbl_cstr_otcg.inp -17.21986589 OK ( 21.91 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ps-implicit-2-1 (108 of 365) done in 67.94 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.0229073561 OK ( 4.39 sec) dftd3_t5.inp -0.0001209522682 OK ( 3.13 sec) dftd3_t6.inp -84.2986351 OK ( 8.42 sec) dftd3_t7.inp -84.2986245 OK ( 7.51 sec) dftd3_t8.inp -0.00115782786 OK ( 6.45 sec) dftd3_t9.inp -0.001157726418 OK ( 2.23 sec) dftd3_t10.inp -0.001172963258 OK ( 2.18 sec) dftd3_t11.inp -84.29864001 OK ( 7.58 sec) dftd3_t12.inp -0.001172963258 OK ( 2.21 sec) dftd3_t13.inp -0.0004503705683 OK ( 0.71 sec) dftd3_t14.inp -0.0002234912301 OK ( 0.93 sec) dftd3_t15.inp -0.0002234912301 OK ( 0.98 sec) dftd3_t16.inp -242.3607727 OK ( 2.15 sec) argon-vdW-DF1.inp -85.04054535 OK ( 4.35 sec) argon-vdW-DF2.inp -85.20254545 OK ( 3.35 sec) argon-vdW-DF-cx.inp -84.54205188 OK ( 3.13 sec) argon-vdW-DF1-C09.inp -84.50117958 OK ( 3.33 sec) argon-vdW-DF-optB88.inp -84.83650261 OK ( 3.87 sec) argon-vdW-DF-optPBE.inp -84.83934532 OK ( 3.81 sec) argon-vdW-DF2-b86r.inp -84.62927315 OK ( 3.46 sec) argon-vdW-DF-cx0p.inp -42.30332493 OK ( 5.95 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dft-vdw-corr-2 (109 of 365) done in 80.12 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-grad-2 O2_dyn.inp -31.51914825 OK ( 32.99 sec) O2_dyn_mme.inp 0.505855755 OK ( 31.97 sec) CH_dyn_screen.inp -5.700357833 OK ( 29.57 sec) CH_dyn_screen_single_group.inp -5.700357833 OK ( 28.89 sec) MOM_MP2_geoopt.inp -13.96941492 OK ( 30.47 sec) H2O_MD_mme.inp -17.05680758 OK ( 51.10 sec) O2_dyn_ri-hfx.inp -31.51851136 OK ( 48.80 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-grad-2 (110 of 365) done in 253.80 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.14569122 OK ( 11.15 sec) RI_RPA_H2O_overlap_metric.inp -17.14553885 OK ( 4.61 sec) RI_RPA_CH3.inp -7.415612316 OK ( 12.62 sec) RI_RPA_H2O_SYRK.inp -17.14569122 OK ( 6.57 sec) RI_RPA_minimax_H_atom.inp -0.5101229015 OK ( 7.84 sec) RI_RPA_H2O_minimax.inp -17.14569126 OK ( 16.36 sec) RI_RPA_H2O_PBE0.inp -17.12286363 OK ( 15.46 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.12521782 OK ( 38.10 sec) RI_RPA_H2O_Obara_Saika.inp -17.16020446 OK ( 7.25 sec) RI_RPA_H2O_svd.inp -17.14569122 OK ( 4.62 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.14553012 OK ( 4.72 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ri-rpa (111 of 365) done in 129.30 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-3 silicon_cluster.inp -14.000246 OK ( 0.41 sec) silicon_cluster_2.inp -14.1634971 OK ( 0.21 sec) silicon_cluster_3.inp -14.50340225 OK ( 0.38 sec) silicon_cluster_4.inp -14.55204355 OK ( 0.38 sec) silicon_cluster_5.inp -14.56627672 OK ( 0.15 sec) silicon_cluster_6.inp -14.56368579 OK ( 0.21 sec) al2o3.inp -281.4947998 OK ( 1.00 sec) al2o3-res.inp -281.5185543 OK ( 2.53 sec) nh3_4x6.inp -0.6090690347 OK ( 0.28 sec) nh3_4x6_npt.inp -0.6125676353 OK ( 0.28 sec) nh3_dist.inp -0.6090687766 OK ( 0.30 sec) nh3_dist_npt.inp -0.6125675494 OK ( 0.33 sec) cu_eam_0.inp 0.165412608 OK ( 0.23 sec) cu_eam_1.inp -4.097149918 OK ( 0.23 sec) cu_eam_2.inp -4.096778366 OK ( 0.24 sec) cu_eam_3.inp -0.08911861109 OK ( 0.54 sec) NaCl.inp -75.42718738 OK ( 0.91 sec) NaCl-H2O.inp -8.480018753 OK ( 0.56 sec) water_2_TS.inp -0.000702308 OK ( 3.47 sec) water_2_TS_CG.inp -0.0034700359 OK ( 7.09 sec) argon.inp -0.0001787063 OK ( 0.11 sec) 2d_pot.inp -0.3565450054 OK ( 0.10 sec) ace_ala_nme.inp -0.1185300854 OK ( 2.45 sec) ace_ala_nme-ambconn.inp -0.118530085 OK ( 2.21 sec) ace_ala_nme-amber.inp -0.109070715 OK ( 0.16 sec) agpt.inp -2.920773279 OK ( 0.73 sec) flibe_nopol.inp 0.01126002809 OK ( 0.16 sec) fli_nopol_small1.inp 2.935980451 OK ( 0.07 sec) fli_nopol_small2.inp 0.008731955712 OK ( 0.05 sec) fli_nopol_small3.inp 3.641354401e-06 OK ( 0.05 sec) ch4_no_dihedrals.inp 0.0003547017347 OK ( 0.04 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-3 (112 of 365) done in 25.85 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gapw-4 CO.inp -111.9885366 OK ( 3.32 sec) CO_xastpxfh.inp -92.34078808 OK ( 12.51 sec) CO_xastpxfh_locall.inp -92.76703521 OK ( 4.47 sec) CO_xastpxfh_150Ry.inp -92.84739366 OK ( 4.98 sec) CO_xastpxfh_pdos.inp -92.34078808 OK ( 11.97 sec) H2O_gpw.inp -17.10774258 OK ( 9.34 sec) Ne-BP.inp -128.0434604 OK ( 1.25 sec) H2O_gpw_full_gapw.inp -17.10774258 OK ( 5.42 sec) H2O_Onopaw.inp -17.10774258 OK ( 5.04 sec) H2O_allnopaw.inp -16.14000417 OK ( 91.13 sec) H2O_Hnopaw_pp.inp -14.674615 OK ( 1.12 sec) H_hf_gapw_forcepaw.inp -0.424276506 OK ( 1.62 sec) H_hf_gapw_nopaw.inp -0.4241931287 OK ( 1.04 sec) H_hf_gapw_nopaw_full.inp -0.4241931287 OK ( 0.95 sec) H2O_Onopaw_gop.inp -17.10699809 OK ( 4.01 sec) Fe.inp -1169.322616 OK ( 3.44 sec) H2O_constant_extpot_GAPW.inp -17.15693243 OK ( 1.99 sec) H2O_uniform_efield_GAPW.inp -17.15696477 OK ( 2.20 sec) O2_xas_beta_spin.inp -20.79715368 OK ( 11.47 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gapw-4 (113 of 365) done in 177.27 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dcdft-hfx N2_t01.inp -19.83213121 OK ( 11.04 sec) N2_t02.inp -19.83386918 OK ( 20.34 sec) N2_t03.inp -19.8444975 OK ( 13.34 sec) N2_t04.inp -19.82880679 OK ( 33.09 sec) N2_t05.inp -19.83505269 OK ( 23.46 sec) N2_t06.inp -19.82621027 OK ( 14.34 sec) N2_t07.inp -19.82950951 OK ( 10.28 sec) N2_t08.inp -19.82952305 OK ( 15.23 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dcdft-hfx (114 of 365) done in 141.13 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/MC/regtest MC_QS.inp -51.34794469 OK ( 6.17 sec) MC_QS_restart.inp -51.34909 OK ( 3.45 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.57 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.40 sec) GEMC_swap_box1.inp 0.558722 OK ( 2.33 sec) canonical.inp 0.55333815 OK ( 0.13 sec) canonical_bias.inp 0.38566238 OK ( 0.45 sec) virial.inp -723.498 OK ( 0.59 sec) hmc.inp -2.49775342 OK ( 10.58 sec) MC_QS_cluster.inp -123.5071437 OK ( 31.78 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/MC/regtest (115 of 365) done in 58.46 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-kp-1 c_1.inp -45.1038466 OK ( 6.00 sec) c_2.inp -45.68042106 OK ( 12.00 sec) c_3.inp -45.66762356 OK ( 6.56 sec) c_4.inp -45.66762356 OK ( 6.90 sec) c_5.inp -46.02680479 OK ( 3.77 sec) c_6.inp -45.65758014 OK ( 3.72 sec) c_gapw.inp -302.0626071 OK ( 6.15 sec) c_gapwxc.inp -45.66746891 OK ( 6.68 sec) cn_1.inp -49.27303753 OK ( 8.49 sec) c_dos.inp -45.65703654 OK ( 8.83 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-kp-1 (116 of 365) done in 69.12 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-1-2 water_3.inp 0.002476946664 OK ( 0.83 sec) water_3_g3x3.inp -0.0001460912836 OK ( 0.60 sec) water_3_dist.inp -0.000146090953 OK ( 0.65 sec) water32_hbonds_2.inp -1.107906624 OK ( 0.27 sec) water_hbonds_dist.inp 7.579961446e-05 OK ( 0.67 sec) ethene.inp 0.003001931812 OK ( 0.45 sec) butane.inp 0.04659131174 OK ( 1.50 sec) deca_ala.inp -1.036150905 OK ( 0.21 sec) deca_ala2.inp -1.036144564 OK ( 0.31 sec) deca_ala2_xyz.inp -1.011389102 OK ( 0.83 sec) deca_ala2_xyz_pdb.inp -1.026383719 OK ( 0.35 sec) deca_ala3.inp -1.036150905 OK ( 0.26 sec) deca_ala_reftraj.inp -1.036150905 OK ( 0.30 sec) deca_ala4.inp -1.041881139 OK ( 0.26 sec) deca_ala_reftraj2.inp -1.041881139 OK ( 0.26 sec) deca_ala_reftraj2_deprecated.inp -1.041881139 OK ( 0.26 sec) deca_ala_reftraj3.inp -1.041515539 OK ( 0.15 sec) deca_ala_reftraj3_deprecated.inp -1.041515539 OK ( 0.14 sec) deca_ala5.inp -0.9626461164 OK ( 0.27 sec) h2po4.inp -7.93833783 OK ( 0.95 sec) multi_psf.inp -3.795124601 OK ( 2.18 sec) multi_frag.inp -4.17322869 OK ( 3.46 sec) multi_frag_check.inp -4.17322869 OK ( 1.97 sec) deca_ala_intern.inp 0.1527991429 OK ( 0.16 sec) water_intern.inp 0.003267090217 OK ( 0.09 sec) argon_msst.inp 400.6214697 OK ( 0.16 sec) argon_msst_damped.inp 393.9878894 OK ( 0.16 sec) h2.inp 0.0031286159 OK ( 0.05 sec) h2_parse.inp 0.0031286159 OK ( 0.05 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-1-2 (117 of 365) done in 17.82 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066 OK ( 67.86 sec) H2_dist_0.9_pao.inp -1.15369683 OK ( 33.62 sec) H2_dist_1.2_pao.inp -1.105593016 OK ( 35.45 sec) H2_dist_0.9_GP.inp -1.153605591 OK ( 0.57 sec) H2_dist_0.9_NN.inp -1.153602374 OK ( 2.50 sec) H2_dist_0.9_LAZY.inp -1.153510619 OK ( 0.64 sec) H2_GP_pot_checkforces.inp - OK ( 5.58 sec) H2_GP_overlap_checkforces.inp - OK ( 7.84 sec) H2_GP_r12_checkforces.inp - OK ( 6.25 sec) H2_LAZY_checkforces.inp - OK ( 6.17 sec) H2_NN_r12_checkforces.inp - OK ( 7.28 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-pao-4 (118 of 365) done in 173.76 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gw G0W0_H2O_PBE0.inp -17.09219981 OK ( 16.61 sec) G0W0_H2O_PBE0_ADMM.inp -17.08840479 OK ( 5.76 sec) G0W0_H2O_PBE_ADMM.inp -17.11063526 OK ( 5.04 sec) evGW_H2O_PBE.inp -17.05243767 OK ( 3.75 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.10256612 OK ( 15.80 sec) evGW_OH_PBE.inp -16.41492052 OK ( 14.53 sec) evGW_H2O_PBE_RI_HFX.inp -13.11247419 OK ( 4.81 sec) G0W0_H2O_PBE_periodic.inp -17.14484312 OK ( 41.52 sec) G0W0_H2O_PBE_pade.inp 16.2212 OK ( 2.93 sec) evGW_OH_PBE_svd.inp -16.41492052 OK ( 5.55 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.11247419 OK ( 2.66 sec) scGW0_H2O_PBE.inp -17.1184412 OK ( 2.88 sec) G0W0_H2O_PBE0_Hedin_shift.inp 16.8059 OK ( 2.85 sec) evGW0_H2O_PBE_set_sc_flag.inp 16.5546 OK ( 2.16 sec) evGW_H2O_PBE_set_sc_flag.inp 17.0863 OK ( 2.36 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gw (119 of 365) done in 129.21 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-nmr-1 H2O-NMR-1.inp 60.5916 OK ( 13.97 sec) H2O-NMR-1_rst.inp 60.5916 OK ( 5.56 sec) H2O-NMR-2.inp 60.5387 OK ( 10.49 sec) H2O-NMR-3.inp 60.4205 OK ( 8.91 sec) H2O-NMR-4.inp 75.1661 OK ( 6.38 sec) H2O-NMR-5.inp 60.5387 OK ( 12.46 sec) H2O-NMR-6.inp 60.5387 OK ( 6.13 sec) H2O-NMR-7.inp 60.5916 OK ( 5.26 sec) H2O-NMR-8.inp 60.5387 OK ( 7.25 sec) H2O-NMR-9.inp 60.4205 OK ( 5.97 sec) H2O-NMR-10.inp 60.5916 OK ( 6.02 sec) H2O-NMR-11.inp 60.5387 OK ( 7.29 sec) H2O-NMR-12.inp 60.6583 OK ( 5.13 sec) H2O-NMR-1-postene.inp 60.5916 OK ( 5.99 sec) H2O-NMR-1-postgeo.inp 64.1761 OK ( 22.60 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-nmr-1 (120 of 365) done in 129.40 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-grad-solvers H2O_grad_cg.inp -16.99004976 OK ( 29.29 sec) H2O_grad_sd.inp -16.99004943 OK ( 14.02 sec) H2O_grad_pr.inp -16.99004915 OK ( 15.00 sec) H2O_grad_richardson.inp -16.99005086 OK ( 12.90 sec) H2O_grad_cg_enforce.inp -16.99004976 OK ( 11.48 sec) H2O_grad_cg_recalc.inp -16.99004937 OK ( 13.86 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-grad-solvers (121 of 365) done in 96.56 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.16010485 OK ( 9.43 sec) Cubic_RPA_H2O_check_filtering.inp -17.16010483 OK ( 3.55 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932 OK ( 4.18 sec) Cubic_RPA_CH3.inp -7.414901056 OK ( 7.69 sec) Cubic_RPA_H2O_standard_svd.inp -17.16010485 OK ( 2.89 sec) RPA_kpoints_H2O.inp -17.38389008 OK ( 4.05 sec) RPA_kpoints_H2O_batched.inp -17.38389011 OK ( 8.22 sec) Cubic_RPA_H2O_admm.inp -17.14706579 OK ( 8.18 sec) Cubic_RPA_CH3_ri-hfx.inp -7.414775788 OK ( 5.59 sec) Cubic_RPA_H2O_ri-hfx.inp -17.15986502 OK ( 3.99 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rpa-cubic-scaling (122 of 365) done in 57.76 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-2 H2O-32_ewald.inp -0.6115439358 OK ( 0.23 sec) H2O-32_PME.inp -0.6115441813 OK ( 0.40 sec) H2O-32_SPME.inp -0.6115450213 OK ( 0.31 sec) H2O-32_SPME_avg2.inp -0.6052731985 OK ( 0.12 sec) H2O-32_SPME_res_1.inp -0.600749554 OK ( 0.10 sec) H2O-32_SPME_res_2.inp -0.5899348033 OK ( 0.13 sec) H2O-32_SPME_res_3.inp -0.5958816533 OK ( 0.11 sec) H2O-32_SPME_res_4.inp -0.6089530269 OK ( 0.19 sec) H2O-32_NPT.inp -0.6145239942 OK ( 0.31 sec) H2O-32_NPT_res_1.inp -0.5973149057 OK ( 0.15 sec) H2O-32_NPT_res_2.inp -0.5883765526 OK ( 0.42 sec) H2O-32_NPT_res_3.inp -0.6017091629 OK ( 0.15 sec) H2O-32_NPT_res_4.inp -0.6173833818 OK ( 0.16 sec) H2O-32_NPT_res_5.inp -0.6145239942 OK ( 0.33 sec) water_IPBV.inp -7.744266187 OK ( 0.92 sec) water_IPBV_flex.inp -6.428099995 OK ( 0.87 sec) sod.inp 11.94215043 OK ( 0.30 sec) sod2.inp 11.94215043 OK ( 0.24 sec) H2O-32_SPME_fixed.inp -0.6246238854 OK ( 1.07 sec) H2O-32_SPME_fixed_mol.inp -0.6293465297 OK ( 1.03 sec) nacl_wat.inp -9.110296224 OK ( 1.59 sec) H2O-ST_debug.inp 1.977947e-06 OK ( 2.15 sec) H2O-32_SPME_fixed_clv.inp -8.022027443e-05 OK ( 1.09 sec) H2O-32_SPME_fixed_cross_clv.inp -0.004523242226 OK ( 1.08 sec) H2O_cs_intra_debug.inp:M054 7.06730182e-18 OK ( 2.91 sec) H2O_cs_intra_debug.inp:M082 1.57e-06 OK ( 2.91 sec) H2O_cs_intra_geo_opt.inp -0.9176996145 OK ( 0.68 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-2 (123 of 365) done in 19.94 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802 OK ( 10.86 sec) Ar_mixed_planar.inp -21.07446762 OK ( 6.15 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642934 OK ( 1.47 sec) Ar_spatial_dep_dielec.inp -33.08869361 OK ( 5.54 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446805 OK ( 11.62 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ps-implicit-1-3 (124 of 365) done in 35.64 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rel h2o-1.inp -75.93975428 OK ( 9.35 sec) h2o-2.inp -75.93978939 OK ( 3.57 sec) h2o-3.inp -75.94409355 OK ( 12.03 sec) h2o-4.inp -75.95928404 OK ( 11.77 sec) h2o-5.inp -75.51398967 OK ( 15.33 sec) Hg_rel.inp -19596.66536 OK ( 21.66 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rel (125 of 365) done in 73.71 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-debug-2 h2o_lri.inp 22.21656719 OK ( 20.67 sec) h2o_pade_fd.inp 16.83333632 OK ( 26.08 sec) h2o_hfx.inp 10.69901972 OK ( 10.75 sec) h2o_hfx_admm.inp 15.32510905 OK ( 15.52 sec) h2o_admm_gapw.inp 10.85719649 OK ( 15.07 sec) h2o_admm_x.inp 10.87904453 OK ( 13.43 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-debug-2 (126 of 365) done in 101.51 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-as-2 h2_gpw_nostore.inp:E_total -1.12622646 OK ( 6.05 sec) h2_gpw_nostore.inp:M092 4.08481739 OK ( 6.05 sec) h2_gpw_ht.inp:E_total -1.12622646 OK ( 2.17 sec) h2_gpw_ht.inp:M092 4.08599253 OK ( 2.17 sec) h2_gpw_ht_nostore.inp:E_total -1.12622646 OK ( 2.56 sec) h2_gpw_ht_nostore.inp:M092 4.08599253 OK ( 2.56 sec) h2_gpw_nostore_group.inp:E_total -1.12622646 OK ( 2.40 sec) h2_gpw_nostore_group.inp:M092 4.08481739 OK ( 2.40 sec) h2_gpw_ht_group.inp:E_total -1.12622646 OK ( 2.12 sec) h2_gpw_ht_group.inp:M092 4.08599253 OK ( 2.12 sec) h2_gpw_ht_nostore_group.inp:E_total -1.12622646 OK ( 2.13 sec) h2_gpw_ht_nostore_group.inp:M092 4.08599253 OK ( 2.13 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-as-2 (127 of 365) done in 34.88 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-kp-hfx-ri-admm hBN_gapw_lsd.inp -12.02609528 OK ( 10.24 sec) hBN_gpw_pbe0.inp -11.41968066 OK ( 4.42 sec) LiH_gapw_pbex.inp -7.64612134 OK ( 8.83 sec) LiH_gpw_none.inp -6.189964615 OK ( 5.72 sec) diamond_admmp.inp -9.59706699 OK ( 7.01 sec) diamond_admmq.inp -10.06148326 OK ( 7.32 sec) diamond_admms.inp -79.26273916 OK ( 9.29 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-kp-hfx-ri-admm (128 of 365) done in 52.83 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-nmr-4 he-gapw-1.inp 100.307 OK ( 3.93 sec) h2o-gapw-1.inp 458.213 OK ( 12.96 sec) ch4-gapw-1.inp 332.896 OK ( 16.06 sec) o2-gapw-uks-1.inp 754.628 OK ( 23.21 sec) he-gapw-no-soft-1.inp 8.07283e-07 OK ( 1.98 sec) c2h2_list-1.inp 287.924 OK ( 15.54 sec) no_list-1.inp 539.19 OK ( 19.45 sec) h2o-no2-selected-states-1.inp 431.547 OK ( 37.98 sec) h2o-no2-selected-states-2.inp 323.211 OK ( 23.68 sec) w2_3-selected-states-1.inp 364.094 OK ( 14.09 sec) w2_3-selected-states-2.inp 1698.09 OK ( 2.82 sec) ch4-gapw-restart-1.inp 332.896 OK ( 5.17 sec) o2-gapw-uks-restart-1.inp 754.628 OK ( 15.90 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-nmr-4 (129 of 365) done in 192.77 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/xTB/regtest-2 H2O-field-gopt.inp -5.769708187 OK ( 2.35 sec) H2O-field-gopt-lsd.inp -5.769707972 OK ( 6.38 sec) H2O-field.inp - OK ( 7.11 sec) H2O-field-lsd.inp -5.769592333 OK ( 0.76 sec) HF-field.inp -5.701622778 OK ( 1.85 sec) HF-field-gopt.inp -5.655931829 OK ( 3.87 sec) HF-field-debug.inp - OK ( 10.37 sec) HF-dfilter-debug.inp - OK ( 5.51 sec) HF-dfield-gopt.inp -5.660658889 OK ( 1.84 sec) HF-dfield.inp -5.660522424 OK ( 0.52 sec) HF-dfield-debug.inp - OK ( 3.41 sec) HF-loc-field.inp -5.652863033 OK ( 0.19 sec) HF-loc-field-gopt.inp -5.65791503 OK ( 2.44 sec) HF-loc-field-debug.inp - OK ( 2.76 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/xTB/regtest-2 (130 of 365) done in 49.35 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hfx-ri-2 CH-hfx-ri-rho.inp -38.26474358 OK ( 17.06 sec) CH-hfx-ri-mo.inp -38.26762811 OK ( 25.72 sec) Ne-hfx-pbc-metric-rho.inp -636.7201344 OK ( 10.32 sec) Ne-hfx-pbc-metric-mo.inp -635.5117521 OK ( 10.04 sec) CH3-b3lyp-ADMM.inp -7.330092856 OK ( 15.26 sec) H2O-pbe0-stress-truncated.inp 11057.81487 OK ( 11.67 sec) H2O-hfx-stress-identity.inp 7894.29744 OK ( 6.44 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hfx-ri-2 (131 of 365) done in 96.51 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324627 OK ( 22.61 sec) H2O_mixed_periodic_planar.inp -17.23057684 OK ( 18.38 sec) H2O_spatial_rho_dep_dielec.inp -17.2244645 OK ( 9.09 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ps-implicit-2-2 (132 of 365) done in 50.07 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 13.55 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 4.59 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 16.90 sec) O2-HF-uks.inp 524.866496 OK ( 10.37 sec) CH3F-PBEh-admm-pseudo.inp 680.050621 OK ( 16.84 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 6.13 sec) Ne-pbc-truncated.inp 919.922795 OK ( 3.79 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 20.16 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 8.68 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gw2x (133 of 365) done in 101.00 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-block H2O_block_mp2.inp -17.18255771 OK ( 13.73 sec) CH3_block_mp2.inp -7.284101371 OK ( 11.68 sec) H2O_block_lr.inp -16.85061087 OK ( 6.28 sec) H2O_block_rpa.inp -17.14569122 OK ( 7.17 sec) H2O_block_mp2_grad.inp -16.99004937 OK ( 23.90 sec) H2O_block_sos_mp2_grad.inp -17.12960093 OK ( 33.79 sec) H2O_block_rpa_grad.inp -17.50431504 OK ( 30.31 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-block (134 of 365) done in 126.85 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.400420565 OK ( 20.08 sec) CH3-BP-MO_NO_DIAG.inp -7.400420565 OK ( 9.90 sec) CH3-BP-NONE.inp -7.397722021 OK ( 8.36 sec) CH3-BP-NONE_OT_OFF.inp -7.398047942 OK ( 5.35 sec) CH3-BP-NO_CORR_GPW.inp -7.429841954 OK ( 9.28 sec) CH3-BP-NO_CORR_GAPW.inp -39.16560942 OK ( 24.12 sec) H2O-admm-emd.inp -16.8569938 OK ( 19.43 sec) H2-admm-rtp.inp -0.7637960793 OK ( 14.01 sec) H2-admm-rtp_restart.inp -0.7637960807 OK ( 4.94 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-admm-1 (135 of 365) done in 115.47 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-almo-md almo-md-full-scf.inp -136.7058452 OK ( 18.59 sec) almo-md-full-x-then-scf.inp -136.9860951 OK ( 26.52 sec) almo-md-no-aspc.inp -136.4734843 OK ( 8.27 sec) xalmo-scf-md.inp -136.7055993 OK ( 13.75 sec) almo-md.inp -136.6225825 OK ( 7.65 sec) almo-md-wannier.inp -136.473479 OK ( 12.32 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-almo-md (136 of 365) done in 87.10 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ri-laplace-mp2-cubic-2 H2O_md.inp -17.03504006 OK ( 17.72 sec) H2O_md_periodic.inp -17.07281953 OK ( 13.51 sec) H2O_dh_admm.inp -17.37416131 OK ( 23.61 sec) H2O_dh_meta.inp -17.09839088 OK ( 24.22 sec) H2O_dh_stress.inp -106026.7645 OK ( 17.36 sec) CH3_md.inp -7.305999532 OK ( 31.19 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ri-laplace-mp2-cubic-2 (137 of 365) done in 127.61 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-lvlshift c2h2-gpw-inverse.inp:E_total -12.47387109 OK ( 10.57 sec) c2h2-gpw-inverse.inp:E_gap_DFT_2 0.261219 OK ( 10.57 sec) c2h2-gpw-off.inp:E_total -12.47387109 OK ( 5.86 sec) c2h2-gpw-off.inp:E_gap_DFT_2 0.261219 OK ( 5.86 sec) c2h2-gpw-off_svd.inp:E_total -12.3631507 OK ( 11.54 sec) c2h2-gpw-off_svd.inp:E_gap_DFT_2 0.299207 OK ( 11.54 sec) c2h2-gpw-reduce.inp:E_total -12.47387109 OK ( 6.11 sec) c2h2-gpw-reduce.inp:E_gap_DFT_2 0.261219 OK ( 6.11 sec) c2h2-gpw-restore.inp:E_total -12.47387109 OK ( 6.32 sec) c2h2-gpw-restore.inp:E_gap_DFT_2 0.261219 OK ( 6.32 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-lvlshift (138 of 365) done in 80.80 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gapw-1 CO.inp -110.2423313 OK ( 2.90 sec) CO_xastphh.inp -100.2517107 OK ( 9.19 sec) CO_xastphh_r.inp -90.51322995 OK ( 1.73 sec) CO_xastpfh.inp -79.09997117 OK ( 2.46 sec) CH3SH_xastpfh_overlap.inp -430.5191253 OK ( 65.91 sec) CH3SH_xastpfh_list.inp -430.5190793 OK ( 10.83 sec) c8_pmix_gapw_all.inp -302.6337674 OK ( 6.69 sec) c8_pmix_gapw_all_xashh.inp -297.7708829 OK ( 25.67 sec) c8_broy_gapw_all.inp -303.719427 OK ( 1.19 sec) c8_broy_gapw_all_xashh.inp -294.5732141 OK ( 5.98 sec) CO_xastpfh_gsot.inp -79.09997114 OK ( 21.79 sec) CO_xastpflex.inp -104.7756481 OK ( 17.90 sec) CO_xastpflex_c0.3l0.7.inp -96.35024845 OK ( 2.04 sec) CO_xastpflex_c0.3.inp -96.24333753 OK ( 1.95 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gapw-1 (139 of 365) done in 176.22 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Pimd/regtest-1 h2o_pint_fist_nose.inp 0.01072113287 OK ( 0.20 sec) h2o_pint_fist_nose_restart.inp 0.01072368584 OK ( 0.40 sec) h2o_pint_qs_nve.inp -17.13740405 OK ( 16.02 sec) h2o_pint_qs_nose.inp -17.12953708 OK ( 9.84 sec) h2o_pint_qs_nose_restart.inp -17.12953688 OK ( 10.70 sec) h2o_pint_exact_harm.inp 0.00285427771 OK ( 0.17 sec) h2o_pint_rpmd.inp 0.01150348773 OK ( 0.18 sec) h2o_pint_constraints_nose.inp 0.009752748812 OK ( 0.18 sec) h2o_pint_constraints_exact.inp 0.002812781208 OK ( 0.17 sec) h2o_pint_beadwise_constraints_exact.inp 0.002656664555 OK ( 0.22 sec) he32_only.inp -2.141557593e-05 OK ( 2.49 sec) he32_only_restart.inp -1.437723666e-05 OK ( 1.97 sec) water-in-helium.inp 0.001071754682 OK ( 2.04 sec) water-in-helium-restart.inp 0.001071612015 OK ( 1.90 sec) water-in-helium-lastforce.inp 0.001070816683 OK ( 1.88 sec) h2o_cmd_nose.inp 0.02504992648 OK ( 1.76 sec) h2o_cmd_pile.inp 0.006724687766 OK ( 1.32 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Pimd/regtest-1 (140 of 365) done in 51.45 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-LnPP2 cecl3.inp -77.44297796 OK ( 14.55 sec) prcl3.inp -78.92550303 OK ( 6.60 sec) ndcl3.inp -79.61434159 OK ( 5.98 sec) pmcl3.inp -80.14637339 OK ( 7.52 sec) smcl3.inp -80.74736186 OK ( 6.98 sec) eucl3.inp -81.47473679 OK ( 6.54 sec) gdcl3.inp -82.15217827 OK ( 7.27 sec) tbcl3.inp -82.76605346 OK ( 7.21 sec) dycl3.inp -83.42657165 OK ( 6.96 sec) hocl3.inp -84.08297419 OK ( 6.26 sec) ercl3.inp -84.75000682 OK ( 5.59 sec) tmcl3.inp -85.16789203 OK ( 5.37 sec) ybcl3.inp -85.88678285 OK ( 6.31 sec) lucl3.inp -86.49631414 OK ( 5.53 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-LnPP2 (141 of 365) done in 98.67 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 2.11 sec) TNF2_OPLS.inp -0.0322667243 OK ( 3.04 sec) H+.inp 0.016349648 OK ( 0.33 sec) ef.inp 0.0002374429735 OK ( 0.05 sec) h2o-32-g3x3-mult.inp -0.6108811618 OK ( 0.37 sec) 1atom_multipole.inp 3.42644949e-07 OK ( 0.08 sec) multipole_charge.inp -15.28764244 OK ( 0.06 sec) multipole_charge_check.inp -15.28764165 OK ( 0.07 sec) multipole_charge2.inp 6.59667401 OK ( 0.05 sec) multipole_charge3.inp 2.73306025 OK ( 0.04 sec) multipole_charge_dipole.inp -0.07507070758 OK ( 0.03 sec) multipole_charge_quadrupole.inp -0.0750696115 OK ( 0.05 sec) multipole_dipole.inp -0.01081858895 OK ( 0.06 sec) multipole_dipole_quadrupole.inp -0.002019442612 OK ( 0.06 sec) multipole_quadrupole.inp -0.001005395772 OK ( 0.06 sec) multipole_zero.inp 0.1138900356 OK ( 0.05 sec) deca_ala_include.inp -1.036150905 OK ( 0.28 sec) multipole_ch_dip.dbg_f.inp -1.244734915 OK ( 1.12 sec) multipole_ch_dip.dbg_f_real.inp -1.244734654 OK ( 1.44 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929488 OK ( 1.61 sec) multipole_ch_dip_qu.dbg_f.inp -0.4259598384 OK ( 0.45 sec) multipole_ch_qu.dbg_f.inp -1.023163613 OK ( 0.39 sec) multipole_ch_qu.dbg_f_real.inp -1.023163703 OK ( 2.44 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514 OK ( 1.70 sec) multipole_charge.dbg_f.inp -0.4486011401 OK ( 0.13 sec) multipole_charge.dbg_f_real.inp -0.445548301 OK ( 1.03 sec) multipole_charge.dbg_f_rec.inp -0.4486216233 OK ( 0.12 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-1-3 (142 of 365) done in 17.22 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-admm-qps-2 H2O-ADMMP-GAPW_force.inp - OK ( 19.33 sec) H2O-ADMMQ-OPTX_geopt.inp -16.88367438 OK ( 5.62 sec) H2O-ADMMS-HYB_stress.inp 21234.33998 OK ( 4.62 sec) O2-ADMMP-HYB_geopt.inp -31.76841059 OK ( 10.61 sec) O2-ADMMQ-GAPW_stress.inp 26891.45757 OK ( 7.29 sec) O2-ADMMS-OPTX_force.inp - OK ( 15.73 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-admm-qps-2 (143 of 365) done in 63.21 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rtp-2 H2-emd_CN.inp -0.9022396856 OK ( 8.14 sec) H2-emd_EM.inp -0.9022400194 OK ( 4.50 sec) H2-emd_ETRS_PADE.inp -0.9022400194 OK ( 5.47 sec) H2-rtp_CN.inp -0.9022396834 OK ( 3.30 sec) H2-rtp_ETRS_PADE.inp -0.9022396835 OK ( 4.00 sec) H2-emd_restart.inp -0.9022400194 OK ( 4.00 sec) H2-emd_restart-1.inp -0.9022410277 OK ( 2.19 sec) H2-rtp_restart.inp -0.9022396835 OK ( 4.94 sec) H2-rtp_restart-1.inp -0.9022396836 OK ( 1.52 sec) H2-rtp-efield.inp -0.8312583089 OK ( 13.57 sec) H2-rtp-efield-vg.inp -0.8355022778 OK ( 8.04 sec) H2-rtp-efield-vg-restart.inp -0.7958942999 OK ( 2.50 sec) H2-emd-efield.inp -0.8760125223 OK ( 5.02 sec) H2-emd-efield-ramp.inp -0.8704554332 OK ( 6.02 sec) H2-emd-efield-custom.inp -0.8805787785 OK ( 6.22 sec) H2-rtp_ETRS_ARNOLDI.inp -0.8805676355 OK ( 3.21 sec) H2-emd_ETRS_ARNOLDI.inp -17.08579286 OK ( 15.05 sec) H2-emd_VG_ETRS_ARNOLDI.inp -17.08551343 OK ( 7.03 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rtp-2 (144 of 365) done in 104.73 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-15 metadyn1.inp -0.004656729457 OK ( 0.27 sec) metadyn2.inp -0.001467269462 OK ( 0.28 sec) metadyn3.inp -0.004655413968 OK ( 0.27 sec) metadyn4.inp -0.004664340983 OK ( 0.24 sec) metadyn5.inp 0.002608156579 OK ( 0.21 sec) metadyn6.inp -0.0001905990685 OK ( 0.33 sec) metadyn7.inp -0.0003393490556 OK ( 0.33 sec) metadyn8.inp 0.009809400932 OK ( 0.33 sec) fixed_points.inp 17.20019987 OK ( 0.04 sec) mtd_test0.inp -0.007528444529 OK ( 5.16 sec) mtd_test0_hill.inp -0.008277939535 OK ( 5.66 sec) mtd_test0_cuthill.inp -0.008761486351 OK ( 5.12 sec) mtd_test0_hillslow.inp -0.009752719333 OK ( 5.15 sec) mtd_test0_cuthillslow.inp -0.009807947449 OK ( 6.36 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-15 (145 of 365) done in 29.75 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-md-extrap extrap-1.inp -34.29743922 OK ( 4.76 sec) extrap-2.inp -34.29743947 OK ( 2.40 sec) extrap-3.inp -34.29743947 OK ( 4.02 sec) extrap-4.inp -34.29743962 OK ( 3.75 sec) extrap-5.inp -34.29743947 OK ( 2.63 sec) extrap-6.inp -34.2974397 OK ( 1.84 sec) extrap-7.inp -34.29743936 OK ( 3.40 sec) extrap-8.inp -34.29743792 OK ( 1.36 sec) extrap-9.inp -34.29743943 OK ( 2.06 sec) extrap-10.inp -34.29743947 OK ( 1.98 sec) extrap-1-far.inp -34.03789069 OK ( 1.65 sec) extrap-2-far.inp -34.03789067 OK ( 1.84 sec) extrap-3-far.inp -34.03789067 OK ( 1.99 sec) extrap-4-far.inp -34.03789067 OK ( 1.86 sec) extrap-5-far.inp -34.03789067 OK ( 1.76 sec) extrap-6-far.inp -34.03789056 OK ( 2.07 sec) extrap-7-far.inp -34.03789065 OK ( 1.77 sec) extrap-8-far.inp -34.03789067 OK ( 1.74 sec) extrap-9-far.inp -34.03789088 OK ( 2.15 sec) extrap-10-far.inp -34.03789067 OK ( 1.55 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-md-extrap (146 of 365) done in 46.58 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.4955367553 OK ( 7.69 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07863706 OK ( 12.41 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07863653 OK ( 7.15 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07863706 OK ( 5.65 sec) MD-1.inp -8.09070543 OK ( 25.18 sec) MD-2_OT.inp -8.088176633 OK ( 15.43 sec) MD-2_no_OT.inp -8.088175947 OK ( 9.26 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-admm-4 (147 of 365) done in 82.77 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600007 OK ( 7.45 sec) 2H2O_dpa_2.inp -34.3859512 OK ( 4.64 sec) 2H2O_dpa_3.inp -34.38555795 OK ( 4.77 sec) 2H2O_dpa_4.inp -34.32111641 OK ( 3.80 sec) 2H2O_dpa_5.inp -34.38555785 OK ( 8.28 sec) 2H2O_dpa_6.inp -34.32111645 OK ( 5.24 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-lrigpw-2 (148 of 365) done in 34.18 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-debug-3 h2o_pbe0.inp 0.4119019637 OK ( 13.22 sec) h2o_pbe0_admm.inp 0.4263691899 OK ( 8.57 sec) h2o_HSE06.inp 0.4362638654 OK ( 7.92 sec) h2o_HSE06_admm.inp 0.3816884589 OK ( 9.17 sec) h2o_pbe0TC.inp 0.4301922613 OK ( 7.84 sec) h2o_pbe0TC_admm.inp 0.3903946649 OK ( 4.49 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-debug-3 (149 of 365) done in 51.20 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/xTB/regtest-3 NdF3.inp -16.3090402 OK ( 2.48 sec) h2o_rtp.inp -5.765391523 OK ( 9.40 sec) h2o_emd.inp -5.766214835 OK ( 7.44 sec) si8_wan.inp -14.36588819 OK ( 3.75 sec) si_kp.inp -14.73033123 OK ( 1.73 sec) tmol.inp -41.90845661 OK ( 15.09 sec) ch2o.inp -7.844565703 OK ( 1.82 sec) ch2o_print.inp -7.844565703 OK ( 4.36 sec) ch2o_cube.inp -7.844565703 OK ( 3.13 sec) ch2o_dens.inp -7.844565703 OK ( 1.00 sec) ch2o_loc.inp -13.55045388 OK ( 13.33 sec) ch2o_mos.inp -7.844565703 OK ( 0.70 sec) si_print.inp -14.73033123 OK ( 1.77 sec) si_band.inp -14.73033123 OK ( 1.23 sec) H2O-geo-pdos.inp -5.768724843 OK ( 0.41 sec) graphite-stm.inp -7.914032283 OK ( 5.80 sec) si_dos.inp -14.73033123 OK ( 1.59 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/xTB/regtest-3 (150 of 365) done in 75.04 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/DFTB/regtest-scc-2 base1.inp -4.08612338 OK ( 4.65 sec) base2.inp -4.08612338 OK ( 3.91 sec) base3.inp -4.085204604 OK ( 4.73 sec) str1.inp -4.086129009 OK ( 5.61 sec) str2.inp -32.67545045 OK ( 14.52 sec) str3.inp -4.085216098 OK ( 12.96 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/DFTB/regtest-scc-2 (151 of 365) done in 46.39 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.59 sec) CH4-PBE0_TC.inp -8.022781744 OK ( 6.84 sec) CH3-PBE0_TC.inp -7.344138927 OK ( 11.25 sec) CH3-PBE0_TC_LRC.inp -7.359109306 OK ( 8.89 sec) CH4-PBE0_TC_LRC.inp -8.040041772 OK ( 6.53 sec) farming-1.inp - OK ( 9.45 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.8719672 OK ( 4.56 sec) Ne-periodic-shortrange.inp -772.9818464 OK ( 5.27 sec) wB97X-V.inp -1.110989886 OK ( 3.26 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hybrid-4 (152 of 365) done in 58.64 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-grid simple_non-ortho_grid_auto.inp -20.1877269 OK ( 4.16 sec) simple_non-ortho_grid_validate.inp -20.1877269 OK ( 0.48 sec) simple_non-ortho_grid_ref.inp -20.1877269 OK ( 0.46 sec) simple_non-ortho_grid_cpu.inp -20.1877269 OK ( 0.59 sec) simple_non-ortho_grid_dgemm.inp -20.2165785 OK ( 0.50 sec) simple_ortho_grid_auto.inp -21.04944231 OK ( 1.44 sec) simple_ortho_grid_validate.inp -21.04944231 OK ( 0.69 sec) simple_ortho_grid_ref.inp -21.04944231 OK ( 0.61 sec) simple_ortho_grid_cpu.inp -21.04944231 OK ( 0.56 sec) simple_ortho_grid_dgemm.inp -21.04944232 OK ( 0.63 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472 OK ( 7.03 sec) H2O-1_non-ortho_grid_cpu.inp -17.17857472 OK ( 3.57 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857473 OK ( 3.26 sec) H2O-1_ortho_grid_auto.inp -17.17857476 OK ( 3.56 sec) H2O-1_ortho_grid_cpu.inp -17.17857476 OK ( 3.14 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476 OK ( 3.89 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-grid (153 of 365) done in 34.56 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166 OK ( 4.41 sec) C4H10-qmmm-gauss-1.inp -27.99615936 OK ( 0.68 sec) C4H10-qmmm-gauss-2.inp -14.56442038 OK ( 2.86 sec) C4H10-qmmm-gauss-3.inp -16.28646466 OK ( 3.23 sec) C4H10-qmmm-gauss-4.inp -14.206401 OK ( 1.55 sec) C4H10-qmmm-gauss-5.inp -14.28544754 OK ( 1.83 sec) C4H10-qmmm-gauss-6.inp -14.31222248 OK ( 1.76 sec) C4H10-qmmm-gauss-7.inp -14.81644226 OK ( 3.28 sec) C4H10-qmmm-gauss-9.inp -14.55938091 OK ( 1.16 sec) C4H10-qmmm-gauss-10.inp -58.78194355 OK ( 1.20 sec) C4H10-qmmm-gauss-11.inp -69.41864519 OK ( 2.82 sec) C11H24-qmmm-gauss-0.inp -27.43055948 OK ( 1.49 sec) sio2-qmmm-gauss-1.inp -487.2560265 OK ( 2.21 sec) sio2-qmmm-gauss-2.inp -487.3189845 OK ( 1.24 sec) sio2-qmmm-gauss-3.inp -488.027141 OK ( 0.67 sec) constr.inp -28.23141514 OK ( 5.83 sec) C4H10-qmmm-gauss-12.inp -14.31222248 OK ( 2.28 sec) constr_hb_mm.inp -30.72831524 OK ( 3.03 sec) constr_hb_qm.inp -30.55019252 OK ( 2.67 sec) water_3_dist.inp -17.13144098 OK ( 3.30 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/QS/regtest-3 (154 of 365) done in 47.50 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hfx-block H2-block-01.inp -5.925851044 OK ( 12.17 sec) H2-block-02.inp -5.925851044 OK ( 7.80 sec) H2-block-03.inp -5.925851044 OK ( 6.43 sec) H2-block-04.inp -5.925851044 OK ( 6.29 sec) H2-block-05.inp -6.057724554 OK ( 3.22 sec) H2-block-06.inp -5.799431944 OK ( 12.64 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hfx-block (155 of 365) done in 48.55 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-stress H2O_stress_an.inp -5255.52814 OK ( 13.42 sec) H2O_stress_numdiag_mme.inp 771.5862503 OK ( 11.04 sec) H2_stress_num.inp -31570.87759 OK ( 14.86 sec) H2_stress_num_mme.inp -11000.39785 OK ( 9.59 sec) CH3_stress_an.inp 166390.2156 OK ( 25.33 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-stress (156 of 365) done in 74.25 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.80635 OK ( 17.77 sec) ch2o_pbe_rks_t_tddfpt.inp 3.06218 OK ( 5.13 sec) ch2o_pbe0_rks_s_tddfpt.inp 4.07191 OK ( 12.95 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.29612 OK ( 5.63 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.96532 OK ( 15.85 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.96611 OK ( 8.18 sec) no_pbe_uks_d_tddfpt.inp 0.18686 OK ( 10.73 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-2 (157 of 365) done in 76.24 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ecp-2 ICl_lanl2dz_gpw.inp - OK ( 11.74 sec) Rn_stuttgart_gapw.inp 3564.703767 OK ( 15.85 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ecp-2 (158 of 365) done in 27.59 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/SE/regtest-3-4 SiO2_lr_quad.inp -80.52738667 OK ( 18.71 sec) Al2O3.inp -202.4557038 OK ( 23.98 sec) gly_noangvel.inp -49.65419017 OK ( 16.14 sec) Co_complex.inp -142.3067892 OK ( 38.78 sec) N3_rp_md.inp -270.16556 OK ( 53.87 sec) N3_dp_md.inp -270.1656937 OK ( 24.90 sec) N3_rp_dp_md.inp -270.165613 OK ( 32.05 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/SE/regtest-3-4 (159 of 365) done in 208.42 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-lsroks O2.inp -31.53474099 OK ( 9.93 sec) O2_pbe0.inp -31.94953055 OK ( 23.05 sec) ch2o_rs.inp -22.58437139 OK ( 38.73 sec) ch2o_hf.inp -22.08546386 OK ( 49.71 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-lsroks (160 of 365) done in 121.43 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725 OK ( 7.85 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726 OK ( 5.11 sec) Ar_mixed_cuboidal.inp -21.07447023 OK ( 8.02 sec) Ar_mixed_cylindrical.inp -21.0744717 OK ( 7.89 sec) Ar_neumann_x_periodic_yz.inp -21.07468629 OK ( 1.57 sec) Ar_neumann_z_periodic_xy.inp -21.07468629 OK ( 1.66 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.0743883 OK ( 2.54 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ps-implicit-1-1 (161 of 365) done in 34.65 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-3 ch2o_t1.inp 0.181985 OK ( 17.66 sec) ch2o_t2.inp 0.241729 OK ( 15.69 sec) ch2o_t3.inp 0.182932 OK ( 9.59 sec) ch2o_t4.inp 0.241502 OK ( 5.68 sec) h2o_fxc_lda.inp 0.599836 OK ( 6.20 sec) h2o_fxc_pade.inp 0.599826 OK ( 1.74 sec) h2o_fxc_gga.inp 0.789552 OK ( 3.67 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-3 (162 of 365) done in 60.25 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-stda-force-2 h2o_f09.inp -17.04837819 OK ( 22.10 sec) h2o_f10.inp -16.66860074 OK ( 21.64 sec) h2o_f10b.inp -17.00363265 OK ( 13.36 sec) h2o_f10c.inp -17.1129058 OK ( 23.79 sec) h2o_f11.inp -17.23630838 OK ( 28.63 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-stda-force-2 (163 of 365) done in 109.52 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.80842206 OK ( 2.86 sec) H2-big-2.inp -27.80842206 OK ( 1.46 sec) H2-big-3.inp -27.8085864 OK ( 1.18 sec) H2-big-4.inp -27.80850517 OK ( 1.14 sec) H2-big-5.inp -18.23364515 OK ( 0.62 sec) H2-big-6.inp -18.23364515 OK ( 0.41 sec) H2-big-7.inp -27.80842206 OK ( 2.36 sec) H2-big-8.inp -27.80842206 OK ( 2.84 sec) H2-big-9.inp -27.80839564 OK ( 1.26 sec) H2-big-10.inp -27.8615684 OK ( 5.21 sec) H2-big-11.inp -27.86159156 OK ( 9.67 sec) H2-big-12.inp -27.80842206 OK ( 1.42 sec) H2O-32-se-ls-2.inp -91.84480992 OK ( 4.41 sec) H2-big-nimages.inp -27.80842206 OK ( 1.37 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 3.99 sec) H2O-32-dftb-ls-2-2.inp -32.56646782 OK ( 4.53 sec) H2O-32-dftb-ls-3.inp -65.15650857 OK ( 1.60 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dm-ls-scf-1 (164 of 365) done in 46.34 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.953328489 OK ( 7.65 sec) HeH-water-cdft-state-1.inp - OK ( 13.46 sec) HeH-water-cdft-state-2.inp - OK ( 8.88 sec) HeH-water-mixed-cdft-1.inp 0.3189407584 OK ( 2.06 sec) HeH-water-mixed-cdft-2.inp 0.3189407584 OK ( 3.72 sec) HeH-water-mixed-cdft-3.inp -2.564762048 OK ( 4.87 sec) HeH-water-mixed-cdft-4.inp -2.564762048 OK ( 12.26 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/QS/regtest-cdft (165 of 365) done in 52.91 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/DFTB/regtest-nonscc ch2o-1.inp -5.820727315 OK ( 2.04 sec) ch2o-2.inp -5.821590614 OK ( 2.09 sec) ch2o-3.inp -5.813734135 OK ( 0.34 sec) ch2o-r.inp -5.813734135 OK ( 0.29 sec) h2-1.inp -0.7087556536 OK ( 0.74 sec) h2-2.inp -0.7087556536 OK ( 0.08 sec) h2-3.inp -0.7087556536 OK ( 0.08 sec) h2-4.inp -0.7104295297 OK ( 0.40 sec) h2o-32_1.inp -131.0863694 OK ( 5.04 sec) h2o-32_2.inp -131.0799969 OK ( 0.81 sec) h2o-32_3.inp -131.0752091 OK ( 0.40 sec) h2o-32_4.inp -131.0752091 OK ( 1.94 sec) MoS.inp -2.996161829 OK ( 1.04 sec) n2.inp -4.865607296 OK ( 1.63 sec) s2.inp -4.837318087 OK ( 0.72 sec) ch2o_atprop.inp -5.812814203 OK ( 0.13 sec) MoS_atprop.inp -2.996161829 OK ( 0.28 sec) h2o-32_atprop.inp -131.0863694 OK ( 0.78 sec) co2_1.inp -8.555862466 OK ( 1.47 sec) co2_2.inp -8.555862466 OK ( 0.19 sec) co2_3.inp -8.555862466 OK ( 0.12 sec) si_kp1.inp -10.06358203 OK ( 0.86 sec) si_kp2.inp - OK ( 2.57 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/DFTB/regtest-nonscc (166 of 365) done in 24.04 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.24 sec) wat_freq_norot.inp 1736.710173 OK ( 0.11 sec) wat_freq_freeze.inp -37.593284 OK ( 0.37 sec) wat_mode_sel.inp - OK ( 0.11 sec) wat_mode_sel_range.inp - OK ( 0.10 sec) wat_md_vib_init.inp 167.182351 OK ( 0.08 sec) ethene-vib-mode-sel-int.inp 57.938395 OK ( 0.60 sec) N3dye_geoopt.inp 0.5616272352 OK ( 23.04 sec) N3dye_vib_bfgs.inp 1505.260549 OK ( 2.62 sec) N3dye_vib_bfgs2.inp 1721.151816 OK ( 1.16 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.20 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.07 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.30 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.09 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.30 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-5-vib (167 of 365) done in 32.39 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.600232 OK ( 6.89 sec) H2O_tddfpt-t-1.inp 0.289055 OK ( 1.00 sec) NO_tddfpt-s-1.inp 0.319837 OK ( 11.40 sec) NO_tddfpt-t-1.inp 0.324319 OK ( 5.06 sec) H2O_tddfpt-s-2.inp 0.54339 OK ( 1.32 sec) H2O_tddfpt-t-2.inp 0.548605 OK ( 1.59 sec) NO_tddfpt-t-2.inp 0.340342 OK ( 7.05 sec) H2O_tddfpt-s-3.inp 0.54339 OK ( 1.33 sec) H2O_tddfpt-t-3.inp 0.57903 OK ( 1.68 sec) NO_tddfpt-s-3.inp 0.326331 OK ( 4.96 sec) NO_tddfpt-t-3.inp 0.340342 OK ( 6.76 sec) H2O_tddfpt_NTO.inp 0.542432 OK ( 8.46 sec) H2O_tddfpt_NTO_slist.inp 0.542432 OK ( 3.81 sec) H2O_tddfpt_NTO_restart.inp 0.542432 OK ( 2.40 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt (168 of 365) done in 63.71 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-lri h2o_lri01_only_es.inp 0.941247 OK ( 21.48 sec) h2o_lri02_es_and_gs.inp 0.942155 OK ( 18.70 sec) h2o_hfxlr.inp 0.216753 OK ( 8.32 sec) h2o_t01.inp 0.247964 OK ( 8.75 sec) h2o_t02.inp 0.236972 OK ( 7.09 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-lri (169 of 365) done in 64.35 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.855057313 OK ( 5.73 sec) H2_tz2p_lri_diag.inp -1.057769084 OK ( 2.10 sec) H2_tz2p_lri_ot.inp -1.108946588 OK ( 3.79 sec) O2_opt_lribas.inp 0.0001055025 OK ( 4.55 sec) O2_opt_lribas_contract.inp 0.010713267 OK ( 2.48 sec) O2_debug_ints.inp - OK ( 1.67 sec) H2O_lri_stress.inp -17.14960221 OK ( 3.11 sec) H2O_lri_inv_autoselect.inp -17.14529622 OK ( 1.13 sec) H2O_lri_shg.inp -10.25090614 OK ( 2.76 sec) H2O_lri_molopt.inp -17.16068986 OK ( 7.02 sec) H2O_lri_ppl.inp 0.000961688729 OK ( 4.21 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-lrigpw (170 of 365) done in 38.55 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-almo-trustr BN-cg.inp -101.7013857 OK ( 9.38 sec) FHchain-dogleg.inp -99.28298486 OK ( 32.53 sec) water-ionic-md-cauchy.inp -33.94233707 OK ( 14.80 sec) ice-block-diag-trustr.inp -137.5573045 OK ( 17.41 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-almo-trustr (171 of 365) done in 74.13 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-admm h2o_a01.inp -17.2400577 OK ( 26.72 sec) h2o_a02.inp -17.13768749 OK ( 22.04 sec) h2o_a03.inp -17.20803957 OK ( 20.36 sec) h2o_a04.inp -17.08536849 OK ( 17.68 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-admm (172 of 365) done in 86.79 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/DFTB/regtest wdim_scc.inp -4.071762227 OK ( 1.78 sec) wdim_nonscc.inp -4.103196492 OK ( 0.14 sec) wdimmc_scc.inp -4.073207387 OK ( 0.19 sec) wdimmc_nonscc.inp -4.104297786 OK ( 0.20 sec) epc_1.inp -4.071784049 OK ( 0.30 sec) epc_2.inp -4.071742011 OK ( 0.19 sec) epc_3.inp -4.103221098 OK ( 0.18 sec) epc_4.inp -4.071792194 OK ( 0.33 sec) fdeb_1.inp - OK ( 5.04 sec) fdeb_2.inp - OK ( 4.75 sec) fdeb_3.inp - OK ( 1.61 sec) fdeb_4.inp - OK ( 4.90 sec) fdeb_5.inp - OK ( 5.87 sec) fdeb_6.inp - OK ( 8.56 sec) fdeb_7.inp - OK ( 12.62 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/DFTB/regtest (173 of 365) done in 46.68 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-almo-1 almo-x.inp -137.6531229 OK ( 9.59 sec) almo-guess.inp -137.6530429 OK ( 6.60 sec) almo-scf.inp -137.6522141 OK ( 7.00 sec) almo-d.inp -85.96394479 OK ( 17.27 sec) almo-fullx.inp -137.6538995 OK ( 4.36 sec) almo-fullx-then-scf.inp -137.6530434 OK ( 5.99 sec) almo-then-wannier.inp -137.653091 OK ( 7.59 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-almo-1 (174 of 365) done in 58.39 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-kind ch2o_1.inp -22.56644339 OK ( 4.24 sec) ch2o_2.inp -22.56644339 OK ( 0.51 sec) ch2o_3.inp -59.93603129 OK ( 3.56 sec) ch2o_4.inp -59.93603129 OK ( 0.47 sec) ch2o_5.inp -22.56644339 OK ( 0.53 sec) ch2o_6.inp -59.93603129 OK ( 0.58 sec) ch2o_7.inp -22.56644339 OK ( 0.47 sec) ch2o_8.inp -22.56644339 OK ( 0.44 sec) ch2o_9.inp -22.56644339 OK ( 0.36 sec) H2_upf.inp -1.13501864 OK ( 4.81 sec) H2O_upf.inp -17.11481815 OK ( 8.54 sec) CH2O_upf.inp -22.74201583 OK ( 10.67 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-kind (175 of 365) done in 35.20 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/xTB/regtest-stda-force h2o_f12.inp -5.850528424 OK ( 44.91 sec) h2o_f13.inp -5.768600886 OK ( 22.44 sec) h2o_f14.inp -5.768600886 OK ( 34.47 sec) h2o_f18.inp -5.769593107 OK ( 27.34 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/xTB/regtest-stda-force (176 of 365) done in 129.16 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-3 HeH-noconstraint.inp -3.010674466 OK ( 4.28 sec) HeH-cdft-state-1.inp 0.04840644455 OK ( 3.99 sec) HeH-cdft-state-2.inp 1.819391902 OK ( 4.71 sec) HeH-mixed-cdft-1.inp 509.0542757 OK ( 0.53 sec) HeH-mixed-cdft-2.inp 509.0542757 OK ( 0.71 sec) HeH-mixed-cdft-3.inp 544.9501802 OK ( 0.79 sec) HeH-mixed-cdft-11.inp 616.6416036 OK ( 0.73 sec) HeH-mixed-cdft-4.inp -2.43258809 OK ( 0.95 sec) HeH-mixed-cdft-5.inp -2.43258809 OK ( 0.70 sec) HeH-mixed-cdft-6.inp -2.438344397 OK ( 2.08 sec) HeH-mixed-cdft-7.inp -2.438344397 OK ( 2.03 sec) HeH-mixed-cdft-12.inp -2.845482873 OK ( 0.62 sec) HeH-mixed-cdft-8.inp 509.0542757 OK ( 0.89 sec) HeH-mixed-cdft-9.inp -2.43258809 OK ( 1.01 sec) HeH-mixed-cdft-10.inp -2.438344397 OK ( 3.35 sec) HeH-mixed-cdft-13.inp -2.845482873 OK ( 0.71 sec) HeH-mixed-cdft-14.inp -2.43258809 OK ( 1.05 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-3 (177 of 365) done in 29.11 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.077121362 OK ( 11.77 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.079211085 OK ( 9.22 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.079211851 OK ( 4.51 sec) CH4-BP-CAUCHY.inp -8.079211085 OK ( 5.61 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.079211851 OK ( 3.63 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.4579564755 OK ( 4.94 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.5454085024 OK ( 6.35 sec) admm_dbcsr_thread_dist.inp -217.9258279 OK ( 29.39 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-admm-3 (178 of 365) done in 75.43 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-epr-1 NO2-EPR-1.inp -0.0012817 OK ( 25.62 sec) NO2-EPR-2.inp -0.00142773 OK ( 23.37 sec) NO2-EPR-3.inp -0.00166564 OK ( 31.31 sec) NO2-EPR-keys-1.inp -0.00130768 OK ( 15.17 sec) H2Om.inp -75.90112324 OK ( 9.05 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-epr-1 (179 of 365) done in 104.53 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-admm-libxc H2O-BP-PBEX.inp -17.17292555 OK ( 12.08 sec) H2O-BP-OPTX.inp -17.17308288 OK ( 6.11 sec) H2O-BP-BECKEX.inp -17.17219212 OK ( 5.46 sec) H2O-BP-Coul.inp -17.17292555 OK ( 3.92 sec) H2O-BP-sr.inp -16.71207469 OK ( 4.09 sec) H2O-BP-lr.inp -16.68987157 OK ( 13.61 sec) H2O-BP-cl.inp -17.63507875 OK ( 10.15 sec) H2O-BP-cl-trunc.inp -17.62988499 OK ( 13.91 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-admm-libxc (180 of 365) done in 69.33 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166675 OK ( 8.80 sec) H2O-meta.inp -17.16168354 OK ( 6.76 sec) H2O-meta_res0.inp -17.16173774 OK ( 2.10 sec) H2O-meta_res1.inp -17.16200759 OK ( 1.03 sec) H2O-meta_res2.inp -17.16019189 OK ( 3.47 sec) H2O-meta_res3.inp -17.16211384 OK ( 3.18 sec) H2O-tpss.inp -34.4756404 OK ( 6.90 sec) H2O-tpss_new.inp -34.4756404 OK ( 3.27 sec) farming.inp - OK ( 3.62 sec) H2O-meta_coord.inp -17.15682022 OK ( 13.50 sec) H2O-meta_coord_1.inp -17.16123332 OK ( 8.15 sec) H2O-meta_coord_2.inp -17.15682007 OK ( 7.21 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-2-2 (181 of 365) done in 68.00 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-slab hbn3_1h2o_ff.inp 5.2559721 OK ( 37.42 sec) hbn3_1h2o_ff_pyz.inp 5.6822505 OK ( 8.34 sec) hbn3_1h2o_dipcor_ff.inp 6.4239006 OK ( 15.31 sec) hbn3_1h2o_dipcor_ff_pyz.inp 5.6389958 OK ( 8.43 sec) hbn3_1h2o_ff_pyz_2dps.inp 5.7047448 OK ( 13.11 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-slab (182 of 365) done in 82.61 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.13939625 OK ( 6.76 sec) h2o_ot_chol_diis_1.inp -17.13847257 OK ( 1.61 sec) h2o_ot_lwdn_1.inp -17.13940496 OK ( 2.19 sec) h2o_ot_lwdn_diis_1.inp -17.13832135 OK ( 0.98 sec) o2_ot_chol_1.inp -31.80544971 OK ( 6.68 sec) o2_ot_chol_diis_1.inp -31.82229826 OK ( 0.88 sec) o2_ot_lwdn_1.inp -31.80618658 OK ( 2.10 sec) o2_ot_lwdn_diis_1.inp -31.81621403 OK ( 1.22 sec) h2o_ot_precond_2.inp -16.08174175 OK ( 2.23 sec) h2o_ot_precond_3.inp -16.08174175 OK ( 0.37 sec) h2o_ot_precond_5.inp -15.99918948 OK ( 0.30 sec) h2o_ot_precond_6.inp -15.99918948 OK ( 0.36 sec) h2o_ot_precond_7.inp -15.97103079 OK ( 0.94 sec) h2o_ot_precond_8.inp -15.97103079 OK ( 0.31 sec) h2o_ot_precond_10.inp -16.03148125 OK ( 0.22 sec) h2o_ot_precond_11.inp -16.03148125 OK ( 0.22 sec) no_ot_precond_2.inp -24.55091532 OK ( 4.84 sec) no_ot_precond_3.inp -24.55091532 OK ( 0.83 sec) no_ot_precond_5.inp -24.52785847 OK ( 0.50 sec) no_ot_precond_6.inp -24.52785847 OK ( 0.52 sec) no_ot_precond_7.inp -24.50843742 OK ( 0.50 sec) no_ot_precond_8.inp -24.50843742 OK ( 0.37 sec) no_ot_precond_10.inp -24.51330399 OK ( 0.30 sec) no_ot_precond_11.inp -24.51330399 OK ( 0.41 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ot-refine-2 (183 of 365) done in 35.64 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ri-rpa-grad RI_RPA_grad_MP2_H2O.inp -16.99461847 OK ( 25.88 sec) RI_RPA_grad_MP2_CH3.inp -7.515607385 OK ( 57.07 sec) RI_RPA_grad_MP2_H2O_HF_PBE.inp -17.05784309 OK ( 19.64 sec) RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp -17.06623274 OK ( 14.88 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ri-rpa-grad (184 of 365) done in 117.47 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp -16.92805951 OK ( 30.52 sec) H2O_mp2_lr_mme.inp -16.85268787 OK ( 19.88 sec) CH_mp2_lr.inp -7.102752729 OK ( 40.91 sec) H2O_mp2_lr_Coulomb_metric.inp - OK ( 15.54 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-lr-grad (185 of 365) done in 106.86 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/xTB/regtest wdim_scc.inp -5.770172371 OK ( 1.83 sec) wdim_nonscc.inp -5.770172371 OK ( 0.47 sec) wdimmc_scc.inp -5.766599393 OK ( 0.42 sec) wdimmc_nonscc.inp -5.766599393 OK ( 0.55 sec) epc_1.inp -5.770199034 OK ( 0.51 sec) epc_2.inp -5.770172371 OK ( 0.38 sec) epc_3.inp -5.770199034 OK ( 0.62 sec) epc_4.inp -5.770211194 OK ( 0.77 sec) fdeb_1.inp - OK ( 13.28 sec) fdeb_2.inp - OK ( 5.19 sec) fdeb_3.inp - OK ( 4.14 sec) fdeb_4.inp - OK ( 5.45 sec) fdeb_5.inp - OK ( 5.36 sec) fdeb_6.inp - OK ( 5.83 sec) fdeb_7.inp - OK ( 7.94 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/xTB/regtest (186 of 365) done in 52.75 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.18255767 OK ( 12.06 sec) RI_MP2_H2O_MME.inp -17.05423699 OK ( 3.24 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.0568514 OK ( 5.81 sec) RI_MP2_CH3.inp -7.284101371 OK ( 10.86 sec) RI_MP2_CH3_single_group.inp -7.284101371 OK ( 4.87 sec) RI_MP2_CH3_auto.inp -7.28398619 OK ( 6.00 sec) RI_MP2_H2O_svd.inp -17.04948563 OK ( 4.68 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ri-mp2 (187 of 365) done in 47.52 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-as-dft h2_2-2.inp 3.69373843 OK ( 6.67 sec) h2_manual_1+2.inp 3.69373843 OK ( 4.21 sec) h2_manual_1+3.inp 3.69884091 OK ( 4.95 sec) h2_manual_1+4.inp 3.86984321 OK ( 5.77 sec) h2_manual_1+2_1+3.inp 8.68621321 OK ( 10.32 sec) h2_manual_1+3_1+2.inp 8.68621321 OK ( 9.79 sec) h2_manual_UKS_1+2.inp 8.52386602 OK ( 9.35 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-as-dft (188 of 365) done in 51.05 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/SE/regtest-4 4ring1.inp -596.9932048 OK ( 34.62 sec) 4ring2.inp -596.9925371 OK ( 23.41 sec) 5ring1.inp -747.2103543 OK ( 10.34 sec) 5ring2.inp -747.2103543 OK ( 7.64 sec) 5ring3.inp -747.2096556 OK ( 7.27 sec) 6ring1.inp -896.901104 OK ( 11.25 sec) 6ring2.inp -896.9011801 OK ( 5.15 sec) 6ring3.inp -896.9005808 OK ( 7.33 sec) 6ring4.inp -896.900574 OK ( 13.65 sec) 6ring5.inp -896.902894 OK ( 27.30 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/SE/regtest-4 (189 of 365) done in 147.93 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-stress LiH-stress-lda-rks.inp 143.2163169 OK ( 6.15 sec) LiH-stress-lda-uks.inp -541.3312336 OK ( 10.18 sec) LiH-stress-pbe-rks.inp 3105.924288 OK ( 3.01 sec) LiH-stress-pbe-uks.inp 1150.907443 OK ( 5.40 sec) SiC-stress-pbe-nlcc.inp -184632.3671 OK ( 3.46 sec) SiC-stress-tpss.inp 13314.50561 OK ( 18.70 sec) SiC-stress-br89.inp -51222.34096 OK ( 13.55 sec) LiH-stress-pbe-uks-vdW.inp -2665.483588 OK ( 5.13 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-stress (190 of 365) done in 65.58 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568 OK ( 11.53 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939354 OK ( 7.81 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211843 OK ( 20.91 sec) h2o_pbe0_admm-none_t1.inp -16.96838171 OK ( 20.31 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134032 OK ( 6.81 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mom-2 (191 of 365) done in 67.37 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-14 argon-nve.inp -0.1746237422 OK ( 0.76 sec) argon-nose.inp -0.1695623756 OK ( 0.89 sec) argon-csvr.inp -0.170032262 OK ( 0.81 sec) argon-gle.inp -0.1788822513 OK ( 0.89 sec) argon-gle_r.inp -0.1703203103 OK ( 0.97 sec) water_mm3.inp 0.003534941657 OK ( 0.04 sec) lamol.inp 0.8088165094 OK ( 1.23 sec) imp_test_11.inp 0.8045746472 OK ( 0.33 sec) imp_test_12.inp 0.8045746472 OK ( 0.09 sec) imp_test_21.inp 0.8045746472 OK ( 0.04 sec) imp_test_22.inp 0.8045746472 OK ( 0.03 sec) opbend_test.inp 3.691532536 OK ( 0.09 sec) 11_exvdw_12_exei.inp 1.75019865 OK ( 0.05 sec) 11_exvdw_11_exei.inp -3.230293213 OK ( 0.05 sec) 12_exvdw_12_exei.inp 1.313453413 OK ( 0.11 sec) 12_exvdw_12_exei_list_1.inp -3.66703845 OK ( 0.05 sec) 12_exvdw_12_exei_list_1_check.inp -3.66703845 OK ( 0.05 sec) 12_exvdw_12_exei_list_2.inp 1.75019865 OK ( 0.05 sec) 12_exvdw_12_exei_list_2_c.inp 1.75019865 OK ( 0.05 sec) 12_exvdw_12_exei_list_empty.inp -3.230293213 OK ( 0.05 sec) H2O-1-fues.inp 0.01536775078 OK ( 0.04 sec) ignore.inp -9.116365366e-07 OK ( 0.09 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-14 (192 of 365) done in 6.75 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-1-1 Si_1000.inp -170.1831623 OK ( 0.42 sec) pot_input.inp 0.0427871243 OK ( 0.09 sec) pot_bond.inp 0.01832010638 OK ( 0.08 sec) pot_bend.inp 0.006399018117 OK ( 0.09 sec) pot_ub.inp 0.002959259734 OK ( 0.10 sec) pot_tor.inp 0.01187788307 OK ( 0.09 sec) pot_onfo.inp -1.351015568e-05 OK ( 0.09 sec) pot_onfo_elec.inp -1.351015568e-05 OK ( 0.10 sec) gmax.inp -1.082992226 OK ( 0.13 sec) argon_wildcard.inp -0.2096349295 OK ( 0.13 sec) argon_muc.inp -0.4170663342 OK ( 0.88 sec) argon_muc-r.inp -0.4190923589 OK ( 0.93 sec) argon.inp -0.2112299639 OK ( 0.73 sec) argon_npt.inp -0.2059740245 OK ( 0.71 sec) water_1.inp 0.003747604587 OK ( 1.36 sec) water_1_res_1.inp 0.002806767262 OK ( 0.23 sec) water_1_res_2.inp 0.009063524399 OK ( 0.22 sec) water_1_res_3.inp 0.008010945505 OK ( 0.23 sec) water_2.inp 0.002683365303 OK ( 1.36 sec) water_2_rescaleF.inp 0.9387010189 OK ( 1.34 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-1-1 (193 of 365) done in 9.30 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/NNP/regtest-1 H2O-64_NNP_MD.inp 3751.242183 OK ( 2.32 sec) H2O_C-NNP_MD.inp 58.64880952 OK ( 0.37 sec) H2O-64_C-NNP_MD.inp 3751.242358 OK ( 2.59 sec) H2O-64_C-NNP_MD-NpT.inp 3751.26784 OK ( 2.85 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 3751.248416 OK ( 11.89 sec) H2O-64_C-NNP_biased_MD.inp 3751.242322 OK ( 2.53 sec) H2O-64_C-NNP_biased_MD_restart.inp 3751.241244 OK ( 2.58 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/NNP/regtest-1 (194 of 365) done in 25.13 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.400420565 OK ( 28.44 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.400820804 OK ( 14.65 sec) CH3-BP-CAUCHY.inp -7.400420565 OK ( 16.30 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.400820804 OK ( 5.11 sec) CH4-BP-MO_DIAG.inp -8.079211085 OK ( 7.28 sec) CH4-BP-MO_NO_DIAG.inp -8.079211085 OK ( 4.96 sec) CH4-BP-NONE.inp -8.077120267 OK ( 4.92 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-admm-2 (195 of 365) done in 81.67 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hirshfeld htest_1.inp -17.14603642 OK ( 2.83 sec) htest_2.inp -17.14603642 OK ( 0.45 sec) htest_3.inp -17.14603642 OK ( 0.60 sec) htest_4.inp -17.14603642 OK ( 0.54 sec) htest_5.inp -17.14603642 OK ( 0.91 sec) htest_6.inp -17.14603642 OK ( 0.81 sec) htest_7.inp -17.13771713 OK ( 0.85 sec) htest_8.inp -17.13771713 OK ( 0.76 sec) htest_9.inp -17.13771713 OK ( 0.74 sec) hlsd_1.inp -16.81101157 OK ( 4.02 sec) hlsd_2.inp -16.81101157 OK ( 1.34 sec) hlsd_3.inp -16.81101157 OK ( 1.65 sec) hlsd_4.inp -16.81101157 OK ( 1.48 sec) hlsd_5.inp -16.81101157 OK ( 1.83 sec) hlsd_6.inp -16.80070758 OK ( 1.54 sec) hlsd_7.inp -16.80070758 OK ( 1.60 sec) hlsd_8.inp -16.80070758 OK ( 1.45 sec) hlsd_9.inp -16.80070758 OK ( 1.32 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hirshfeld (196 of 365) done in 24.71 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/xTB/regtest-debug ch2o_t01.inp 1.089157505 OK ( 4.52 sec) ch2o_t02.inp 1.089157505 OK ( 0.75 sec) ch2o_t03.inp 1.148191818 OK ( 1.93 sec) ch2o_t04.inp 1.098296622 OK ( 4.59 sec) ch2o_t05.inp 22.68436521 OK ( 1.35 sec) ch2o_t06.inp 22.97618887 OK ( 2.79 sec) ch2o_t07.inp 0.9541018349 OK ( 12.02 sec) ch2o_t08.inp 0.963128389 OK ( 10.94 sec) ch3br_nonbond_2.inp -11.78062819 OK ( 16.06 sec) ch3br_nonbond.inp -11.78062802 OK ( 0.35 sec) ch3br_atprop_nonbond.inp -11.78112909 OK ( 7.39 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/xTB/regtest-debug (197 of 365) done in 62.70 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp -16.85941996 OK ( 42.01 sec) CH_grad_admm_none.inp -5.846828411 OK ( 35.87 sec) H2O_grad_admm.inp -16.8797727 OK ( 15.50 sec) CH_grad_admm.inp -5.847427827 OK ( 19.26 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-admm-grad (198 of 365) done in 112.64 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.400420564 OK ( 28.74 sec) CH3-BP-NONE_DM.inp -7.397722021 OK ( 9.50 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.398047871 OK ( 6.82 sec) CH4-BP-NONE_DM.inp -8.077120267 OK ( 16.28 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.077121354 OK ( 4.49 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07863706 OK ( 11.08 sec) H2+-BLOCKED-NONE_DM.inp -0.4579564755 OK ( 7.01 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-admm-dm (199 of 365) done in 83.93 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466878 OK ( 8.99 sec) Ar_mixed_periodic_cuboidal.inp -21.07467014 OK ( 6.18 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822 OK ( 5.84 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626 OK ( 2.27 sec) Ar_neumann.inp -21.07453252 OK ( 7.60 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ps-implicit-1-2 (200 of 365) done in 30.89 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.835982059 OK ( 7.88 sec) CH_BeckeRoussel_R_1.0.inp -5.251564018 OK ( 15.34 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229711 OK ( 2.30 sec) H2O_BeckeRoussel_R_1.0.inp -13.7937285 OK ( 1.06 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.3805829 OK ( 0.45 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.513987965 OK ( 6.42 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240855 OK ( 1.01 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.56517984 OK ( 9.26 sec) CH_GV09_1.0.inp -4.598726884 OK ( 14.35 sec) H2O_GV09_1.0.inp -13.36025091 OK ( 23.09 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hole-funct (201 of 365) done in 81.15 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ec-meta N2_pade_tpss.inp -19.52954681 OK ( 9.61 sec) N2_tpss_pade.inp -19.79549239 OK ( 6.77 sec) N2_pade_br89.inp -19.51904404 OK ( 5.04 sec) N2_br89_pade.inp -19.79537031 OK ( 9.78 sec) N2_pade_tpss_stress.inp -5019698.655 OK ( 7.35 sec) N2_tpss_pade_stress.inp -5026524.013 OK ( 9.80 sec) N2_pade_br89_stress.inp -5032732.521 OK ( 7.26 sec) N2_br89_pade_stress.inp -5025432.922 OK ( 9.46 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ec-meta (202 of 365) done in 65.08 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sos-mp2-grad RI_laplace_MP2_H2O.inp -17.12959445 OK ( 26.15 sec) RI_laplace_MP2_H2O_degen.inp -17.12959374 OK ( 11.95 sec) RI_laplace_MP2_CH3.inp -7.093781807 OK ( 44.94 sec) RI_laplace_MP2_H2O_id.inp -17.12820765 OK ( 15.37 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sos-mp2-grad (203 of 365) done in 98.42 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-10 ar3_angvel_zero_000.inp -0.0001893003303 OK ( 0.18 sec) ar3_angvel_zero_001.inp -0.0002818944212 OK ( 0.19 sec) ar3_angvel_zero_002.inp -0.0001879699115 OK ( 0.16 sec) water_2_angvel_zero_000.inp 0.004192763101 OK ( 0.18 sec) water_2_angvel_zero_001.inp 0.004345262845 OK ( 0.22 sec) water_2_angvel_zero_002.inp 0.0006549983072 OK ( 0.18 sec) nh3-meta-0.inp 0.1103559725 OK ( 1.01 sec) nh3-meta-1.inp 0.02395480691 OK ( 1.34 sec) nh3-meta-2.inp 0.006461194533 OK ( 1.05 sec) nh3-meta-3.inp 0.002564878078 OK ( 1.10 sec) nh3-meta-4.inp 0.01529445258 OK ( 2.60 sec) c60_pl_pl_angl1_restr.inp -14.80684558 OK ( 0.95 sec) c60_pl_pl_angl2_restr.inp -14.76763731 OK ( 0.99 sec) c60_meta_lagr.inp -14.69829146 OK ( 0.17 sec) 2gly_mtd_rp_dp_rmsd.inp -0.2869189165 OK ( 0.79 sec) 2gly_mtd_rprmsd.inp -0.28397515 OK ( 0.87 sec) 2gly_mtd_dprmsd.inp -0.287254065 OK ( 0.67 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-10 (204 of 365) done in 12.66 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-gauss gsscs-gsscs.inp -0.1571932493 OK ( 0.06 sec) gss-gsscs.inp -0.1789539142 OK ( 0.06 sec) gss-gss.inp -0.1414271406 OK ( 0.03 sec) gss-pntcs.inp -0.1666364174 OK ( 0.03 sec) pntcs-gsscs.inp -0.2063489269 OK ( 0.04 sec) pntcs-pntcs.inp -0.2025709391 OK ( 0.05 sec) pnt-gsscs.inp -0.2137892929 OK ( 0.04 sec) pnt-gss.inp -0.1910652897 OK ( 0.03 sec) pnt-pntcs.inp -0.2068577256 OK ( 0.03 sec) pnt-pnt.inp -0.2059018994 OK ( 0.03 sec) gcd.gcd.inp -0.2374898971 OK ( 0.03 sec) gcd.pcd.inp -0.2108033655 OK ( 0.03 sec) gc_.gcd.inp -0.1953044272 OK ( 0.04 sec) gc_.gq_.inp -0.2404962634 OK ( 0.04 sec) gc_.pcd.inp -0.1867886024 OK ( 0.04 sec) g_d.g_d.inp 0.00289073679 OK ( 0.03 sec) g_d.p_d.inp 0.001676117357 OK ( 0.06 sec) pcd.gcd.inp -0.2108033655 OK ( 0.08 sec) pcd.pcd.inp -0.247802765 OK ( 0.04 sec) pc_.gcd.inp -0.1867886024 OK ( 0.05 sec) pc_.gq_.inp -0.2125465276 OK ( 0.04 sec) pc_.pcd.inp -0.1903379851 OK ( 0.04 sec) pc_.pq_.inp -0.2518713293 OK ( 0.03 sec) p_d.g_d.inp 0.001676117357 OK ( 0.03 sec) p_d.p_d.inp 0.00391208105 OK ( 0.03 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-gauss (205 of 365) done in 1.01 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417645 OK ( 2.65 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733561 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642687 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849697 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621683 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474 OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332341 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456 OK ( 0.79 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325019 OK ( 1.47 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925 OK ( 0.94 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718 OK ( 1.24 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336754 OK ( 1.43 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/QS/regtest-2-erf (206 of 365) done in 11.99 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521 OK ( 2.81 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682755 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452861 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123919 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867787 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834968 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820136 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847145 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841636 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812154 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103 OK ( 0.49 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855955 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-17.inp -12.9186126 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839463 OK ( 2.57 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/QS/regtest-2-swave (207 of 365) done in 10.63 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-13 pc-222.inp -17.62196412 OK ( 3.55 sec) check_ex_14.inp 0.005020140884 OK ( 0.06 sec) test_ex_14.inp 0.005020140884 OK ( 0.07 sec) si_muc_cell_opt.inp -2.722226045 OK ( 0.76 sec) H2O2_auto_excl.inp 1.344430914 OK ( 0.03 sec) H2O2_topo_excl.inp 1.351188671 OK ( 0.03 sec) SF6_auto_excl.inp 0.03655409037 OK ( 0.03 sec) SF6_topo_excl.inp 0.0505048798 OK ( 0.03 sec) Pt_1H2O_eam_tersoff.inp -0.323317212 OK ( 0.06 sec) Si_direct_cell_opt.inp -20.28131888 OK ( 1.90 sec) Si_direct_cell_opt_sym.inp -20.28131888 OK ( 0.34 sec) Si_geo_opt_cell_opt.inp -20.28131888 OK ( 2.46 sec) Si_nosym_hexagonal_abc.inp -18.37504322 OK ( 1.05 sec) Si_nosym_hexagonal.inp -18.37504322 OK ( 1.26 sec) Si_sym_hexagonal_gamma_120.inp -18.37504322 OK ( 0.92 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-13 (208 of 365) done in 12.56 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 6.46 sec) H2-vib_tc.inp -5.75138548 OK ( 4.40 sec) N2_raman.inp 2662.743559 OK ( 37.55 sec) H2O-2.inp -17.14619645 OK ( 3.84 sec) H2O-3.inp -17.14553123 OK ( 1.56 sec) H2O-4.inp -17.14677585 OK ( 1.20 sec) ZrO.inp -62.20561058 OK ( 2.55 sec) Ar-12.inp -21.04252 OK ( 1.64 sec) Ar-13.inp -21.12624107 OK ( 1.71 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-2-1 (209 of 365) done in 60.91 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.03173771 OK ( 2.02 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.03173771 OK ( 0.52 sec) H2O-dft-ls-PROOT3.inp -17.03173772 OK ( 0.87 sec) H2O-dft-ls-PROOT4.inp -17.0317377 OK ( 1.26 sec) H2O-dft-ls-PROOT5.inp -17.0317376 OK ( 1.17 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.03173771 OK ( 0.95 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.03173771 OK ( 1.42 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.03173771 OK ( 0.92 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.03173771 OK ( 1.04 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.03173771 OK ( 1.00 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.03173771 OK ( 0.89 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.03173771 OK ( 1.26 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.03173771 OK ( 0.99 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.03173771 OK ( 1.18 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.03173771 OK ( 0.66 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.03173771 OK ( 0.78 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dm-ls-scf-4 (210 of 365) done in 16.95 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-nonortho graphite.inp -20.0284259 OK ( 7.02 sec) graphite2.inp -20.28574811 OK ( 3.92 sec) graphite3.inp -20.0284259 OK ( 3.86 sec) graphite-stm.inp - OK ( 27.04 sec) graphite-lumo.inp -14.594757 OK ( 8.43 sec) graph_b111.inp 216400.4951 OK ( 11.80 sec) graph_b111_gapw.inp 170911.7464 OK ( 21.16 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-nonortho (211 of 365) done in 83.24 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sparsity Ar-ref-1.inp -41.93881705 OK ( 8.00 sec) Ar-ref-2.inp -42.09263109 OK ( 4.13 sec) Ar-ref-3.inp -42.1148899 OK ( 7.37 sec) Ar-ref-4.inp -42.28547137 OK ( 7.84 sec) Ar-ref-5.inp -42.1148899 OK ( 6.49 sec) Ar-ref-6.inp -42.28547137 OK ( 10.10 sec) Ar-ref-7.inp -42.28547137 OK ( 18.70 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sparsity (212 of 365) done in 62.63 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.7849516 OK ( 8.30 sec) H2O-hybrid-b3lyp_shortcut.inp -76.3733894 OK ( 2.33 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335 OK ( 2.16 sec) Li-hybrid-rcam-b3lyp.inp -7.446077327 OK ( 24.69 sec) Ne-hybrid-rcam-b3lyp.inp -128.8726025 OK ( 6.19 sec) Li-hybrid-MCY3.inp -7.463236027 OK ( 13.22 sec) Ne-hybrid-MCY3.inp -128.8615994 OK ( 5.67 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hybrid-3 (213 of 365) done in 62.56 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.055225 OK ( 7.51 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885699 OK ( 5.83 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272 OK ( 7.05 sec) si8_noort_broy_wc_direct_ene.inp 555.1771786 OK ( 9.83 sec) si8_lsd_broy_stm.inp -30.92831595 OK ( 7.82 sec) si8_lsd_broy_wc_ene.inp 1440.465569 OK ( 5.84 sec) si8_lsd_broy_wc.inp 2032.378844 OK ( 6.39 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-6-2 (214 of 365) done in 50.28 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232 OK ( 30.87 sec) H2O_mixed_periodic_cylindrical.inp -17.321934 OK ( 10.24 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ps-implicit-2-3 (215 of 365) done in 41.11 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.14044134 OK ( 12.27 sec) H2O-32-xtb-ls-2.inp -46.14989722 OK ( 1.88 sec) H2O-32-xtb-ls-3.inp -92.31466215 OK ( 5.95 sec) H2O-32-xtb-ls-4.inp -92.31466097 OK ( 13.14 sec) H2O-32-xtb-ls-5.inp -92.31466182 OK ( 6.78 sec) H2O-32-xtb-ls-6.inp -92.31466097 OK ( 4.67 sec) H2O-32-xtb-ls-7.inp -92.3146618 OK ( 6.86 sec) H2O-32-xtb-ls-8.inp -92.31466182 OK ( 5.26 sec) H2O-xtb-tc2-1.inp -92.3146631 OK ( 3.26 sec) H2O-xtb-tc2-2.inp -92.3146631 OK ( 3.00 sec) H2O-32-xtb-trs4.inp -46.14989725 OK ( 0.73 sec) H2O-32-xtb-trs4-dyn.inp -46.14989725 OK ( 0.79 sec) h2o_vib.inp 1465.66469 OK ( 2.74 sec) tmol.inp -41.90845661 OK ( 9.58 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/xTB/regtest-4 (216 of 365) done in 76.89 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-as-3 h2_gpw_nostore_group2.inp:E_total -1.12622646 OK ( 6.33 sec) h2_gpw_nostore_group2.inp:M092 4.08481739 OK ( 6.33 sec) h2_gpw_ht_group2.inp:E_total -1.12622646 OK ( 3.28 sec) h2_gpw_ht_group2.inp:M092 4.08599253 OK ( 3.28 sec) h2_gpw_ht_nostore_group2.inp:E_total -1.12622646 OK ( 3.25 sec) h2_gpw_ht_nostore_group2.inp:M092 4.08599253 OK ( 3.25 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-as-3 (217 of 365) done in 25.71 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ecp ICl_lanl2dz_gpw.inp -23.51591109 OK ( 8.23 sec) Rn_stuttgart_gapw.inp -25.63230481 OK ( 6.87 sec) HCl_ccECP.inp -15.45770943 OK ( 3.05 sec) HCl_force.inp - OK ( 6.29 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ecp (218 of 365) done in 24.44 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-smeagol-1 au-2x2x3-bulk.inp 352 OK ( 39.61 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-smeagol-1 (219 of 365) done in 39.61 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-bs cu2cl6_m1_std.inp -184.395693 OK ( 52.21 sec) cu2cl6_m3_std.inp -184.4545159 OK ( 29.57 sec) cu2cl6_m1_clp6cud9.inp -183.9493004 OK ( 33.26 sec) cu2cl6_m3_clp6cud9.inp -184.4251373 OK ( 24.04 sec) o2.inp -31.67129697 OK ( 17.44 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-bs (220 of 365) done in 156.52 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-nmr-5 h2o-gapw-1.inp 458.213 OK ( 22.14 sec) h2o-gapw-3.inp 68.8564 OK ( 7.89 sec) h2o-gapw-4.inp 427.748 OK ( 12.49 sec) o2-gapw-uks-1.inp 754.628 OK ( 63.39 sec) o2-gapw-uks-3.inp 1068.27 OK ( 22.61 sec) o2-gapw-uks-4.inp 766.941 OK ( 21.54 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-nmr-5 (221 of 365) done in 150.06 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216 OK ( 14.86 sec) si8_broy_kry.inp -31.0653445 OK ( 29.29 sec) si8_broy_kry_r.inp -31.06537127 OK ( 39.54 sec) H2O-meta-mindisp.inp -17.14429286 OK ( 7.86 sec) H2O-meta-mindisp2.inp -17.15000414 OK ( 7.80 sec) si8_broy_lsd.inp -31.14863008 OK ( 4.93 sec) md-01.inp -1.163861679 OK ( 6.84 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-7 (222 of 365) done in 111.15 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-bse TDA_H2O_PBE_G0W0.inp:BSE_1st_excit_ener_TDA 7.7697 OK ( 24.97 sec) TDA_H2O_PBE_G0W0.inp:M113 0.014 OK ( 24.97 sec) TDA_H2O_PBE_evGW0.inp:BSE_1st_excit_ener_TDA 8.23 OK ( 14.96 sec) TDA_H2O_PBE_evGW0.inp:M113 0.015 OK ( 14.96 sec) TDA_H2O_PBE_evGW.inp:BSE_1st_excit_ener_TDA 8.7806 OK ( 16.24 sec) TDA_H2O_PBE_evGW.inp:M113 0.016 OK ( 16.24 sec) BSE_H2O_PBE_G0W0.inp:BSE_1st_excit_ener 7.7251 OK ( 6.58 sec) BSE_H2O_PBE_G0W0.inp:M114 0.014 OK ( 6.58 sec) BSE_H2O_PBE_evGW0.inp:BSE_1st_excit_ener 8.1873 OK ( 7.75 sec) BSE_H2O_PBE_evGW0.inp:M114 0.015 OK ( 7.75 sec) BSE_H2O_PBE_evGW.inp:BSE_1st_excit_ener 8.7415 OK ( 7.54 sec) BSE_H2O_PBE_evGW.inp:M114 0.016 OK ( 7.54 sec) TDA_H2O_PBE_G0W0_NTOs.inp 0.01984 OK ( 4.09 sec) BSE_H2O_PBE_G0W0_NTOs.inp 0.01164 OK ( 2.98 sec) TDA_H2O_PBE_G0W0_EXC_DESCR.inp 1.829 OK ( 4.03 sec) BSE_H2O_PBE_G0W0_EXC_DESCR.inp 1.8258 OK ( 5.94 sec) BSE_H2O_PBE_evGW0_RPA_screening.inp 17.5569 OK ( 8.51 sec) BSE_H2O_PBE_evGW0_TDHF_screening.inp 6.4894 OK ( 6.41 sec) BSE_H2O_PBE_evGW0_custom_screening.inp 14.9538 OK ( 7.23 sec) BSE_H2O_PBE_evGW0_spectra.inp:M124 25.3898 OK ( 8.02 sec) BSE_H2O_PBE_evGW0_spectra.inp:M125 0.7016 OK ( 8.02 sec) TDA_H2_PBE_G0W0_CHOLESKY_OFF.inp 16.975 OK ( 10.95 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-bse (223 of 365) done in 222.24 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp -87938.18509 OK ( 25.82 sec) CH_stress_admm_none.inp -36094.36691 OK ( 30.60 sec) H2O_stress_admm.inp -93574.51481 OK ( 13.11 sec) CH_stress_admm.inp -35244.93025 OK ( 17.94 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-admm-stress (224 of 365) done in 87.47 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-9 nlcc-mix.inp -18.1053046 OK ( 19.78 sec) C2H4_GRRM.inp -13.93037233 OK ( 6.41 sec) h2o_GRRM.inp 1465.66469 OK ( 11.89 sec) C2H4_frozen_GRRM.inp -13.93037233 OK ( 1.03 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 5.77 sec) C2H4_SCINE.inp -13.14346149 OK ( 1.33 sec) h2o_SCINE.inp 1465.66469 OK ( 7.31 sec) h2o_NEWTONX.inp 1447.380532 OK ( 3.83 sec) cif_symbol_1st_column.inp -13.41107059 OK ( 1.15 sec) cif_symbol_2nd_column.inp -13.41107059 OK ( 0.41 sec) cif_symbol_missing.inp -13.41107059 OK ( 0.43 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-9 (225 of 365) done in 59.35 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rtbse h2_rt.inp:M115 1.4579794e-06 OK ( 38.94 sec) h2_rt.inp:M116 1.0566745e-17 OK ( 38.94 sec) h2_rt_cont.inp 8.6385595e-07 OK ( 24.92 sec) h2_delta.inp -0.021190421 OK ( 24.69 sec) h2_delta_cont.inp 0.0088156275 OK ( 22.75 sec) h2_ft.inp 8.3691321 OK ( 42.31 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rtbse (226 of 365) done in 192.55 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-5 He2H-noconstraint.inp -5.883355211 OK ( 4.44 sec) He2H-cdft-state-1a.inp 1.594524947 OK ( 3.10 sec) He2H-cdft-state-1b.inp 0.5152357833 OK ( 6.22 sec) He2H-cdft-state-2a.inp 1.994632274 OK ( 4.77 sec) He2H-cdft-state-2b.inp 1.852668459 OK ( 1.80 sec) He2H-mixed-cdft-1.inp -6.848137196 OK ( 1.61 sec) He2H-mixed-cdft-2.inp -7.903685239 OK ( 2.44 sec) He2H-mixed-cdft-3.inp -5.780093247 OK ( 1.92 sec) He2H-mixed-cdft-4.inp -6.736747338 OK ( 9.83 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-5 (227 of 365) done in 36.12 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-polar h2o_LRraman.inp 0.006179870499 OK ( 3.84 sec) h2o_LRraman_loc.inp 0.009267643345 OK ( 7.53 sec) h2o_LRraman_noort.inp 0.02021511224 OK ( 1.47 sec) H2O_md_polar.inp 0.619262469 OK ( 16.23 sec) xTB_LRraman.inp 0.8073529938 OK ( 2.16 sec) xTB_LRraman_loc.inp 0.8073529938 OK ( 0.71 sec) h2o_LRraman_LRI.inp 0.004283634894 OK ( 2.87 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-polar (228 of 365) done in 34.81 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/LIBTEST/libbqb test_01.inp - OK ( 34.85 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/LIBTEST/libbqb (229 of 365) done in 34.85 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp -93262.89501 OK ( 22.05 sec) CH_mp2_lr.inp -57812.02895 OK ( 26.58 sec) H2O_mp2_lr_Coulomb_metric.inp -93254.22964 OK ( 9.43 sec) H2O_mp2_mix_cl.inp -82707.20375 OK ( 10.10 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-lr-stress (230 of 365) done in 68.16 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/TMC/regtest TMC_walltime.inp 0.7113671193 OK ( 3.33 sec) TMC_1pot_H2ONH4.inp 0.2032876892 OK ( 1.14 sec) TMC_prot_reorder.inp 4.776191085 OK ( 1.99 sec) TMC_atom_swap_test.inp 0.8489590588 OK ( 1.29 sec) TMC_PT.inp 0.5502905115 OK ( 1.23 sec) TMC_NPT.inp 4.418352709 OK ( 1.21 sec) TMC_NPT_2pot.inp 4.768287629 OK ( 2.01 sec) TMC_NPT_2pot_2.inp 4.765842616 OK ( 1.84 sec) TMC_NPT_2pot_PT.inp 4.785570832 OK ( 1.50 sec) TMC_sub_box.inp - OK ( 1.76 sec) TMC_test_restart_0.inp 0.5647552594 OK ( 0.99 sec) TMC_test_restart_1.inp 0.5521805034 OK ( 1.14 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/TMC/regtest (231 of 365) done in 19.41 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dcdr h2o_apt.inp -0.879586 OK ( 11.55 sec) h2o_apt_dyn.inp -0.776093 OK ( 25.79 sec) h2o_apt_z-matrix.inp -0.882548 OK ( 5.10 sec) h2o_apt_uks.inp -0.879582 OK ( 11.89 sec) h2o_apt_uks_z-matrix.inp -0.882544 OK ( 9.55 sec) h2o_apt_loc.inp -0.879586 OK ( 8.40 sec) h2o_apt_pbc.inp -0.938707 OK ( 7.40 sec) h2o_apt_pbc_loc.inp -0.93877 OK ( 8.22 sec) h2o_aat.inp -0.857427 OK ( 15.07 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dcdr (232 of 365) done in 102.95 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.84782896 OK ( 12.65 sec) H2O-ri-rpa-lr-mme.inp -16.85102188 OK ( 3.68 sec) H2O-rpa-axk-lr.inp -16.82592832 OK ( 4.64 sec) H2O-rpa-cubic-lr.inp -16.86772488 OK ( 7.53 sec) H2O-rpa-cubic-lr-mme.inp -16.85766748 OK ( 7.79 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rpa-lr (233 of 365) done in 36.29 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hfx-stress ch3-admm.inp -71722.06992 OK ( 31.80 sec) ch3.inp 283902.802 OK ( 9.08 sec) ch4-admm.inp -71069.54623 OK ( 16.52 sec) h2o.inp 126297.5065 OK ( 3.53 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hfx-stress (234 of 365) done in 60.93 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.010674466 OK ( 5.52 sec) HeH-cdft-newton-fd1.inp -2.432124886 OK ( 10.97 sec) HeH-cdft-md-newton-1-1.inp -2.438122049 OK ( 4.67 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661 OK ( 10.38 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661 OK ( 6.79 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966 OK ( 7.68 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-4-3 (235 of 365) done in 46.02 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131514 OK ( 2.58 sec) c8_broy.inp -43.77621009 OK ( 2.22 sec) c8_broy_gop.inp -44.22132785 OK ( 5.41 sec) c8_broy_gapw.inp -41.31719461 OK ( 2.47 sec) c8_broy_gapw_gop.inp -41.82739237 OK ( 4.49 sec) Ne_nlcc_md.inp -70.15254024 OK ( 5.74 sec) c8_broy_elpa.inp -43.77621009 OK ( 1.88 sec) Ne_GAPW_nlcc_md.inp -70.17028026 OK ( 4.57 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-6-4 (236 of 365) done in 29.36 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rma H2O-32-dftb-ls-2_mult.inp -32.57418728 OK ( 6.23 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 1.77 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 12.42 sec) H2O-OT-ASPC-1_clusters.inp -17.13993295 OK ( 5.44 sec) H2-big-nimages.inp -27.80842206 OK ( 2.26 sec) H2-big-nimages_clusters.inp -27.80842206 OK ( 1.79 sec) H2O_grad_gpw.inp -16.99004937 OK ( 22.54 sec) H2O-6.inp -17.14603642 OK ( 3.19 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rma (237 of 365) done in 55.65 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-soc regtest-Ar-S.inp 20.83152908 OK ( 7.54 sec) regtest-Ar-T.inp 20.83152908 OK ( 6.22 sec) regtest-Ne-S.inp 45.22846372 OK ( 7.20 sec) regtest-Ne-PPs-GAPW.inp 148.0452083 OK ( 9.53 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-soc (238 of 365) done in 30.49 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.010674466 OK ( 5.45 sec) HeH-cdft-newton-fd1backward.inp -2.800990699 OK ( 3.36 sec) HeH-cdft-newton-fd2.inp -2.713199559 OK ( 1.80 sec) HeH-cdft-newton-fd1central.inp -2.763576078 OK ( 2.19 sec) HeH-cdft-newton-ls-fd2backward.inp -2.448525476 OK ( 5.50 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.800988565 OK ( 1.19 sec) HeH-cdft-newton-contls-fd2backward.inp -2.432118119 OK ( 7.49 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-4-2 (239 of 365) done in 27.00 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035427 OK ( 4.36 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352465 OK ( 5.36 sec) CH3-hybrid-handh-lsd.inp -39.50416074 OK ( 2.46 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374964 OK ( 2.68 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291 OK ( 2.36 sec) NE-hybrid-HSE03-lda.inp -128.913848 OK ( 2.60 sec) NE-hybrid-HSE06-lda.inp -128.8011215 OK ( 2.19 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hybrid-2 (240 of 365) done in 22.01 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.13233305 OK ( 11.53 sec) dftd2_t1.inp -0.002910714182 OK ( 2.04 sec) dftd2_t2.inp -8.58060151e-06 OK ( 0.67 sec) dftd2_t3.inp -0.0001316583087 OK ( 0.71 sec) dftd2_t4.inp -0.0278560736 OK ( 3.70 sec) dftd3_t1.inp -0.001476851988 OK ( 0.45 sec) dftd3_t2.inp -6.284604445e-05 OK ( 0.28 sec) dftd3_t3.inp -0.000215884852 OK ( 0.29 sec) dftd3src1.inp -0.02610167828 OK ( 2.41 sec) dftd3src2.inp -0.0119047261 OK ( 12.48 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dft-vdw-corr-1 (241 of 365) done in 34.56 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-admm-qps H2O-ADMMP-GAPW.inp -16.67466541 OK ( 7.28 sec) H2O-ADMMQ-OPTX.inp -16.78670477 OK ( 2.32 sec) H2O-ADMMS-HYB.inp -17.02944179 OK ( 2.80 sec) O2-ADMMP-HYB.inp -31.67423833 OK ( 8.18 sec) O2-ADMMQ-GAPW.inp -31.28616009 OK ( 3.30 sec) O2-ADMMS-OPTX.inp -31.07793412 OK ( 3.46 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-admm-qps (242 of 365) done in 27.34 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-2 HeH-noconstraint.inp -3.010674466 OK ( 3.94 sec) He+-noconstraint.inp -2.050079345 OK ( 0.76 sec) H-noconstraint.inp -0.4573446578 OK ( 0.72 sec) HeH-cdft-1.inp 1.200733562 OK ( 0.73 sec) HeH-cdft-2.inp 1.599542797 OK ( 0.63 sec) HeH-cdft-3.inp 1.415849431 OK ( 0.50 sec) HeH-cdft-4.inp 1.707100731 OK ( 0.58 sec) HeH-cdft-9.inp - OK ( 0.63 sec) HeH-cdft-5.inp 0.1451730893 OK ( 1.20 sec) HeH-cdft-6.inp 0.1451730893 OK ( 1.36 sec) HeH-cdft-7.inp 0.1451730893 OK ( 1.52 sec) HeH-cdft-8.inp 1.415849431 OK ( 0.67 sec) HeH-cdft-10.inp - OK ( 0.85 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-2 (243 of 365) done in 14.08 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gapw-3 CO.inp -113.2755519 OK ( 5.18 sec) CO_xastpxhh.inp -103.602119 OK ( 17.71 sec) CO_xastpval.inp -113.2755519 OK ( 0.74 sec) CO_xastpxhh_loclist.inp -89.94440214 OK ( 2.02 sec) CO_xes_core1homo0.inp -112.7741615 OK ( 3.98 sec) CO_xes_core0.5.inp -103.5126689 OK ( 14.53 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gapw-3 (244 of 365) done in 44.16 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 180.498851 OK ( 5.99 sec) H2O-VIB-MS-INT-2.inp 180.498851 OK ( 2.53 sec) vib-mixed.inp 2160.693948 OK ( 6.42 sec) dip-mixed.inp -17.24850633 OK ( 1.19 sec) vib-int-mixed.inp 2284.489403 OK ( 25.90 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ot-1-vib (245 of 365) done in 42.03 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.8827105 OK ( 5.08 sec) C11H24-qmmmgapw-gauss-0.inp -28.04219735 OK ( 4.26 sec) H2O-qmmm-gapw-fdbg.inp -15.85173442 OK ( 33.93 sec) H2O-qmmm-hfx.inp -17.60433794 OK ( 12.04 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/QS/regtest-gapw (246 of 365) done in 55.32 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.16169157 OK ( 7.69 sec) h2o_ot_refine_2.inp -17.14878741 OK ( 0.92 sec) h2o_ot_refine_diis_1.inp -17.16034285 OK ( 0.91 sec) h2o_ot_refine_diis_2.inp -17.13286784 OK ( 0.73 sec) o2_ot_refine_1.inp -31.64514797 OK ( 10.79 sec) o2_ot_refine_2.inp -31.4799628 OK ( 5.20 sec) o2_ot_refine_diis_1.inp -31.68975975 OK ( 3.51 sec) o2_ot_refine_diis_2.inp -31.2627723 OK ( 3.29 sec) ethylene_l1_loc.inp 40.6360164 OK ( 6.46 sec) o2_ot_refine_roks.inp -31.33473048 OK ( 3.78 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ot-refine (247 of 365) done in 43.27 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-almo-strong atomic-water.inp -33.93945472 OK ( 18.27 sec) bn.inp -50.59995923 OK ( 8.91 sec) BNH2-sheet.inp -13.64184838 OK ( 20.20 sec) FH-chain.strong.inp -98.6388508 OK ( 16.59 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-almo-strong (248 of 365) done in 63.96 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dft-filtermat Si_bulk8.inp -31.29782164 OK ( 10.98 sec) Si_bulk8-2.inp -31.29782164 OK ( 6.77 sec) Si_bulk8-3.inp -31.29782164 OK ( 6.20 sec) Si_bulk8-4.inp -31.29782164 OK ( 6.05 sec) Si_bulk8-5.inp -31.29782164 OK ( 7.04 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dft-filtermat (249 of 365) done in 37.05 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -9.130690178 OK ( 2.82 sec) nh3_g4x6_excl_qm.inp -9.131278632 OK ( 2.15 sec) water_colv_excl_mm.inp -12.80717763 OK ( 2.33 sec) water_colv_excl_qm.inp -12.80780864 OK ( 1.93 sec) water_fixd_excl_mm.inp -12.80948569 OK ( 1.24 sec) water_fixd_excl_qm.inp -12.80876671 OK ( 2.00 sec) water_g3x3_excl_mm.inp -12.80570619 OK ( 1.73 sec) water_g3x3_excl_qm.inp -12.80908136 OK ( 2.44 sec) Si_tersoff_qmmm.inp -3418.068244 OK ( 58.09 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/SE/regtest_2 (250 of 365) done in 74.73 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.1167307 OK ( 4.09 sec) Cu-H2-qmmm-image-1-gpw.inp -1.1167307 OK ( 3.18 sec) Cu-H2-qmmm-image-2.inp -1.15440438 OK ( 2.47 sec) Cu-H2-qmmm-image-3.inp -1.1167307 OK ( 3.61 sec) Cu-H2-qmmm-image-4.inp -1.115201451 OK ( 1.06 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/QS/regtest-image (251 of 365) done in 14.41 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.15650916 OK ( 6.72 sec) ace_ala_nme_pm6_01.inp -67.52715999 OK ( 12.37 sec) ace_ala_nme_pm6_02.inp -67.52715999 OK ( 4.98 sec) ace_ala_nme_pm6_03.inp -67.52715999 OK ( 20.91 sec) ace_ala_nme_pm6_04.inp -67.52716002 OK ( 16.26 sec) ace_ala_nme_pm6_05.inp -67.52716002 OK ( 6.48 sec) ace_ala_nme_pm6_06.inp -67.52716002 OK ( 4.46 sec) H2O-32-dftb-trs4.inp -32.57418613 OK ( 0.79 sec) H2O-32-dftb-ls-5.inp -65.15650892 OK ( 1.81 sec) H2O-32-dftb-ls-6.inp -65.15650916 OK ( 1.44 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-dm-ls-scf-2 (252 of 365) done in 76.22 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-1 water-noconstraint.inp -17.09249025 OK ( 5.64 sec) water-cdft-1.inp 7.980507208 OK ( 0.54 sec) water-cdft-2.inp 7.980507208 OK ( 0.66 sec) water-cdft-3.inp 7.980507208 OK ( 0.50 sec) water-cdft-4.inp 7.980507208 OK ( 0.66 sec) water-cdft-5.inp 7.980507208 OK ( 0.59 sec) water-cdft-6.inp 7.980507208 OK ( 0.50 sec) water-cdft-9.inp 9.993315307 OK ( 9.06 sec) water-cdft-7.inp 7.895327943 OK ( 0.52 sec) water-cdft-8.inp 7.980463707 OK ( 0.52 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-1 (253 of 365) done in 19.21 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.5944943696 OK ( 0.46 sec) H2O-32_NVT_CSVR_glob.inp -0.6061587604 OK ( 0.29 sec) H2O-32_NVT_CSVR_globR.inp -0.5944943704 OK ( 0.25 sec) H2O-32_NVT_CSVR_massF.inp -0.4031156657 OK ( 0.49 sec) H2O-32_NVT_CSVR_mass.inp -0.4412803621 OK ( 0.42 sec) H2O-32_NVT_CSVR_massR.inp -0.4031156657 OK ( 0.40 sec) H2O-32_NVT_CSVR_molF.inp -0.6064773006 OK ( 0.45 sec) H2O-32_NVT_CSVR_mol.inp -0.6089039327 OK ( 0.28 sec) H2O-32_NVT_CSVR_molR.inp -0.6064773011 OK ( 0.26 sec) H2O-32_NPT_CVSR.inp -0.5994860602 OK ( 0.29 sec) H2O-32_NPT_CVSR_R.inp -0.6034581298 OK ( 0.27 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703933 OK ( 0.33 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.6091581396 OK ( 0.62 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-9 (254 of 365) done in 4.81 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-loc_powf run.inp 94.87436555 OK ( 43.37 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-loc_powf (255 of 365) done in 43.37 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp -0.0970462264 OK ( 12.90 sec) opt_basis_O_auto_gen.inp -0.09700205482 OK ( 6.73 sec) opt_basis_O_num_func.inp -0.09706594659 OK ( 5.80 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ri-mp2-opt (256 of 365) done in 25.43 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-kp-hfx-ri diamond_gapw_tc.inp -75.31778515 OK ( 3.18 sec) diamond_gpw_extRI.inp -8.128239211 OK ( 1.46 sec) hBN_gapw_ovlp.inp -86.21359974 OK ( 3.20 sec) hBN_gapw_tc.inp -77.58814416 OK ( 2.74 sec) hBN_gpw_pbe0.inp -11.61535281 OK ( 1.92 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-kp-hfx-ri (257 of 365) done in 12.50 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-8 G87.inp -1.45433971 OK ( 2.07 sec) G87_2.inp -1.45433971 OK ( 2.20 sec) G96.inp -1.369749662 OK ( 2.57 sec) G96_ei_scale.inp -1.457680673 OK ( 3.10 sec) water.inp -2.176717912e-05 OK ( 1.54 sec) water_vel.inp 0.0003269551419 OK ( 1.39 sec) water_2.inp 0.002109871169 OK ( 1.00 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-8 (258 of 365) done in 13.88 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/SE/regtest-3-3 wfn_ex1.inp -636.1263538 OK ( 12.29 sec) wfn_ex2.inp -636.1263536 OK ( 4.28 sec) wfn_ex3.inp -636.1263536 OK ( 5.63 sec) wfn_ex4.inp -636.1263536 OK ( 4.36 sec) H2O-4.inp -636.0429871 OK ( 9.25 sec) LiH.inp 102436.8588 OK ( 4.21 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/SE/regtest-3-3 (259 of 365) done in 40.02 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.6092080761 OK ( 0.40 sec) H2O-32_NVT_CSVR_gen2.inp -0.5321335926 OK ( 0.22 sec) H2O-32_NVT_CSVR_gen3.inp -0.5001138935 OK ( 0.24 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823651 OK ( 0.22 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.5092728883 OK ( 0.22 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.4582446175 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.5050863273 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.4489966899 OK ( 0.37 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.4957916353 OK ( 0.25 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.4941118741 OK ( 0.23 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.4845110684 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.4704073977 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.5050863273 OK ( 0.26 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-11 (260 of 365) done in 3.45 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gapw-ext H2S-e1.inp -11.30826769 OK ( 4.01 sec) H2S-e2.inp -11.30826685 OK ( 1.59 sec) H2S-e3.inp -11.30821434 OK ( 2.00 sec) H2S-e4.inp -11.3081816 OK ( 4.59 sec) H2O-e1.inp -17.16408671 OK ( 2.73 sec) H2O-e2.inp -17.16377544 OK ( 1.06 sec) H2O-e3.inp -17.16475812 OK ( 0.73 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gapw-ext (261 of 365) done in 16.72 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.04957937 OK ( 7.02 sec) H2O-mp2-gpw-lr.inp -16.9640689 OK ( 9.99 sec) H2O-ri-mp2-lr.inp -16.86182188 OK ( 6.22 sec) H2O-ri-mp2-lr-mme.inp -16.85617941 OK ( 3.11 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-lr (262 of 365) done in 26.34 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/LIBTEST/libvori test_01.inp - OK ( 15.94 sec) test_02.inp - OK ( 17.68 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/LIBTEST/libvori (263 of 365) done in 33.62 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.213708 OK ( 6.65 sec) si8_lsd_broy_wc_list.inp 992.1693047 OK ( 4.40 sec) si8_lsd_broy_wc_list_rst.inp 991.9475825 OK ( 3.59 sec) si8_lsd_broy_fm0.2.inp -0.050162 OK ( 3.27 sec) c8_kerker.inp -44.11857063 OK ( 1.15 sec) c8_pmix.inp -43.56688834 OK ( 1.06 sec) c8_pmix_gapw.inp -41.11266625 OK ( 1.44 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gpw-6-3 (264 of 365) done in 21.56 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13998003 OK ( 5.46 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13998003 OK ( 1.13 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.851073 OK ( 10.07 sec) o2_ot_poly_on_the_fly_l1.inp -31.851073 OK ( 4.31 sec) h2o_ot_refine_3.inp -17.11900743 OK ( 2.26 sec) h2o_ot_refine_4.inp -17.1384901 OK ( 1.24 sec) o2_ot_refine_3.inp -31.79349541 OK ( 2.62 sec) o2_ot_refine_4.inp -31.75046269 OK ( 1.16 sec) h2o_ot_precond_1.inp -16.05766867 OK ( 1.98 sec) h2o_ot_precond_2.inp -16.09031256 OK ( 0.33 sec) h2o_ot_precond_3.inp -16.0255985 OK ( 0.78 sec) h2o_ot_precond_4.inp -16.05483296 OK ( 0.34 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ot-refine-3 (265 of 365) done in 31.68 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-water H2O-SPC-6x6x6.inp -2.625694849 OK ( 3.58 sec) H2O-SPCE-6x6x6.inp -2.788950628 OK ( 3.51 sec) H2O-TIP3P-6x6x6.inp -2.705344234 OK ( 2.97 sec) H2O-TIP3P_FLEXIBLE-6x6x6.inp -2.635732373 OK ( 2.93 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-water (266 of 365) done in 13.01 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/FARMING/regtest-1 farming-1.inp - OK ( 1.09 sec) farming-2.inp - OK ( 1.50 sec) farming-3.inp - OK ( 0.57 sec) farming-4.inp - OK ( 1.24 sec) farming-5.inp - OK ( 0.83 sec) farming-6.inp - OK ( 0.30 sec) farming-7.inp - OK ( 0.57 sec) farming-8.inp - OK ( 0.55 sec) farming-9.inp - OK ( 0.09 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/FARMING/regtest-1 (267 of 365) done in 6.75 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913 OK ( 7.92 sec) H2O_sccs_td_cd5_fg.inp -17.23638537 OK ( 7.13 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sccs-1 (268 of 365) done in 15.05 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/NEB/regtest-4 NEB-MIXED.inp -25.75721892 OK ( 1.93 sec) 2gly_IT-NEB-CV.inp -1.787452875 OK ( 7.43 sec) 2gly_IT-NEB-CV-res.inp -1.798249355 OK ( 2.25 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.8437929 OK ( 4.22 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.8445697 OK ( 3.97 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/NEB/regtest-4 (269 of 365) done in 19.80 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rma-3D H2O-32-dftb-ls-2_mult.inp -32.57418728 OK ( 6.15 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 1.46 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 13.79 sec) H2-big-nimages.inp -27.80842206 OK ( 2.61 sec) H2O_grad_gpw.inp -16.99004937 OK ( 19.69 sec) H2O-6.inp -17.14603642 OK ( 2.67 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rma-3D (270 of 365) done in 46.37 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-chi-1 H2O-chi-gpw-1.inp 212.696 OK ( 13.67 sec) H2O-chi-gpw-2.inp 212.696 OK ( 7.11 sec) O2-uks-chi-gpw-1.inp 102.372 OK ( 18.00 sec) O2-uks-chi-gpw-2.inp 102.401 OK ( 16.84 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-chi-1 (271 of 365) done in 55.63 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp -5.868029411 OK ( 37.74 sec) H2O_grad_admm_default.inp -17.00479534 OK ( 25.58 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-admm-grad-numer (272 of 365) done in 63.32 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.2266538 OK ( 7.63 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239 OK ( 8.82 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sccs-3 (273 of 365) done in 16.45 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497 OK ( 7.61 sec) langevin_regions-2.inp -34.29678092 OK ( 2.19 sec) langevin_regions-3.inp -34.28350497 OK ( 3.06 sec) langevin_regions-4.inp -34.2872733 OK ( 2.21 sec) langevin_regions-5.inp -34.36743843 OK ( 4.70 sec) langevin_regions-6.inp -34.36335813 OK ( 2.62 sec) langevin_regions-7.inp -34.3740412 OK ( 2.89 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-md-lgvregion (274 of 365) done in 25.28 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741 OK ( 2.42 sec) crys_per_qmmm_anal.inp -0.03306937254 OK ( 1.48 sec) crys_per_qmmm_spln.inp -0.03306936689 OK ( 1.57 sec) crys_per_qmmm_none.inp -0.08375440741 OK ( 1.08 sec) acn-qmmm-re.inp -14.78831975 OK ( 4.30 sec) acn-conn-1.inp -291.8827795 OK ( 13.43 sec) wat_nacl.inp -16.69150388 OK ( 3.38 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/QS/regtest-4 (275 of 365) done in 27.67 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.010674466 OK ( 3.43 sec) HeH-cdft-secant.inp -2.433801614 OK ( 2.69 sec) HeH-cdft-broyden-bt1.inp -2.432474043 OK ( 5.01 sec) HeH-cdft-broyden-bt2.inp -2.432264967 OK ( 4.29 sec) HeH-cdft-broyden-bt1explicit.inp -2.432707875 OK ( 2.81 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-4-1 (276 of 365) done in 18.22 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.00505392 OK ( 11.14 sec) RI_laplace_MP2_CH3.inp -7.261764759 OK ( 10.83 sec) RI_laplace_MP2_CH3_svd.inp -7.261764759 OK ( 6.19 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ri-laplace-mp2 (277 of 365) done in 28.16 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp 121339.7195 OK ( 27.44 sec) CH_grad_admm_numerical.inp -125961.6096 OK ( 32.46 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-admm-stress-numer (278 of 365) done in 59.90 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ri-rpa-exchange RPA_AXK_H2O.inp -17.16062021 OK ( 8.39 sec) RPA_AXK_H2O_svd.inp -17.16062021 OK ( 2.46 sec) RPA_AXK_H2O_hfx.inp -17.12200175 OK ( 11.37 sec) RPA_SOSEX_H2O.inp -17.13212918 OK ( 3.32 sec) RPA_AXK_CH3.inp -7.177353837 OK ( 13.98 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ri-rpa-exchange (279 of 365) done in 39.52 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/xTB/regtest-stda water_xTB.inp 0.125917 OK ( 19.68 sec) water_xTB_2.inp 0.186821 OK ( 8.23 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/xTB/regtest-stda (280 of 365) done in 27.92 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-epr-2 NO2-EPR-1.inp -0.00235324 OK ( 29.74 sec) NO2-EPR-2.inp -0.00132302 OK ( 5.29 sec) NO2-EPR-3.inp -0.001235 OK ( 10.03 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-epr-2 (281 of 365) done in 45.06 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-admm-type H2O-ADMM1.inp -16.80663298 OK ( 8.61 sec) H2O-ADMM2.inp -16.71855685 OK ( 1.71 sec) H2O-ADMMP-GAPW.inp -16.7011376 OK ( 2.28 sec) H2O-ADMMQ-OPTX.inp -16.81327628 OK ( 2.37 sec) H2O-ADMMS-HYB.inp -17.05629614 OK ( 3.09 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-admm-type (282 of 365) done in 18.07 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-grad-numer-meta H2O_tpss_mp2.inp -17.15988541 OK ( 24.47 sec) CH_tpss_mp2.inp -7.570243541 OK ( 32.94 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-grad-numer-meta (283 of 365) done in 57.41 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-nlmo pipek_C6H6.inp 177.2020587 OK ( 15.59 sec) Si-nlmos.inp 118.5296582 OK ( 17.76 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-nlmo (284 of 365) done in 33.34 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.49878265 OK ( 21.56 sec) CH_pbe_mp2.inp -7.566477297 OK ( 27.06 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-grad-numer (285 of 365) done in 48.62 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.337744307 OK ( 17.89 sec) H2O-rsLDAlrMP2.inp -17.1388441 OK ( 6.38 sec) H2O-B2P3LYP.inp -17.03098231 OK ( 3.82 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rs-dhft (286 of 365) done in 28.10 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.010674466 OK ( 3.80 sec) HeH-cdft-state-1.inp 0.1610583372 OK ( 1.46 sec) HeH-cdft-state-2.inp 1.84971097 OK ( 2.41 sec) HeH-mixed-cdft-1.inp 204.3571383 OK ( 1.15 sec) HeH-mixed-cdft-2.inp 154.1498191 OK ( 1.04 sec) HeH-mixed-cdft-3.inp -2.804776098 OK ( 1.47 sec) HeH-mixed-cdft-8.inp 204.3571383 OK ( 0.77 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-hirshfeld-2 (287 of 365) done in 12.10 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-2 Ne2.inp -257.6386916 OK ( 16.47 sec) H2O-02.inp -17.15709736 OK ( 11.15 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-2 (288 of 365) done in 27.62 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hfx-2 H2O-c.inp -16.68704759 OK ( 3.20 sec) H2O-sl.inp -16.68704759 OK ( 1.53 sec) H2O-lsd-c.inp -16.68704759 OK ( 2.46 sec) H2O-lsd-sl.inp -16.68704759 OK ( 1.81 sec) H2O-lsd-c_ic.inp -16.68704759 OK ( 1.23 sec) H2O-lsd-sl_ic.inp -16.68704759 OK ( 1.62 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hfx-2 (289 of 365) done in 11.85 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rtp-4 H2O-delta-mag.inp -17.1781662 OK ( 10.52 sec) H2O-delta-lenrep.inp -17.17816512 OK ( 4.08 sec) H2O-vg.inp -17.17816523 OK ( 4.08 sec) H2O-delta-velrepr.inp -17.17816552 OK ( 3.69 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rtp-4 (290 of 365) done in 22.38 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-all-electron H2O-xrd.inp -9.99999914 OK ( 5.08 sec) H2O-rhotot-cube.inp -9.999999037 OK ( 2.21 sec) NO2-rhotot-cube.inp -1.000000224 OK ( 7.41 sec) H2O-rho_hard_approx-cube.inp -10.00003906 OK ( 1.28 sec) NO2-rho_hard_approx-cube.inp -1.000000676 OK ( 2.54 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-all-electron (291 of 365) done in 18.51 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.25351956 OK ( 11.10 sec) H2O_ADMM_MP2.inp -17.09815195 OK ( 27.47 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-4 (292 of 365) done in 38.58 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/FE/regtest-1 Solv_alch_chng.inp -7.367677434 OK ( 2.98 sec) Solv_alch_chng_dist.inp -7.367677434 OK ( 2.82 sec) Solv_alch_chng_simpl.inp -7.367677434 OK ( 2.56 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/FE/regtest-1 (293 of 365) done in 8.36 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 7.11 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 8.62 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-corr_dipm (294 of 365) done in 15.73 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.86110233 OK ( 12.10 sec) H2O-sos-mp2-lr.inp -16.861067 OK ( 13.01 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sos-mp2-lr (295 of 365) done in 25.11 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gapw-2 Li-ROKS.inp -7.33891041 OK ( 2.77 sec) NO2-ROKS.inp -203.7783357 OK ( 7.42 sec) C-levelshift.inp -37.44694658 OK ( 1.20 sec) H2-pbe-restart-run.inp -0.6069832754 OK ( 3.96 sec) H2-pbe-restart-rerun.inp -0.6069832754 OK ( 1.81 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gapw-2 (296 of 365) done in 17.15 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-3 H2O-03.inp -17.1563422 OK ( 11.22 sec) CH3_GPW.inp -7.299545357 OK ( 16.87 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-3 (297 of 365) done in 28.09 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.010674466 OK ( 4.94 sec) He+-noconstraint.inp -2.050079345 OK ( 0.98 sec) H-noconstraint.inp -0.4573446578 OK ( 1.16 sec) HeH-cdft-1.inp 1.135281643 OK ( 1.08 sec) HeH-cdft-2.inp 1.681172869 OK ( 1.12 sec) HeH-cdft-3.inp 1.197176183 OK ( 1.36 sec) HeH-cdft-4.inp 1.567706386 OK ( 1.02 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-hirshfeld (298 of 365) done in 11.65 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-stda CH2O_none.inp 0.0024539754 OK ( 21.52 sec) CH2O_s1.inp 0.00464871385 OK ( 20.76 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-stda (299 of 365) done in 42.29 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-grad-laplace H2O_br89_mp2.inp -17.15257682 OK ( 26.03 sec) CH_br89_mp2.inp -6.993666589 OK ( 36.22 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-grad-laplace (300 of 365) done in 62.25 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-grad-meta H2O_tpss_mp2.inp -17.1599027 OK ( 26.55 sec) CH_tpss_mp2.inp -7.008734724 OK ( 36.77 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-grad-meta (301 of 365) done in 63.31 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-16 test_gal19.inp -2.717713309 OK ( 1.43 sec) test_gal21.inp -2.729695005 OK ( 2.98 sec) test_npt_ia.inp 3.35 OK ( 0.75 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-16 (302 of 365) done in 5.16 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rtp-1 H2plus-rtp.inp -0.5280970656 OK ( 10.14 sec) H2plus-rtp-1.inp -0.5280970656 OK ( 1.64 sec) H2-rtp.inp -0.9022396835 OK ( 4.47 sec) H2-emd.inp -0.9022400194 OK ( 4.41 sec) H2plus-emd-1.inp -0.650541654 OK ( 3.99 sec) H2plus-emd.inp -0.6404551279 OK ( 8.24 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-rtp-1 (303 of 365) done in 32.90 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-kp-3 cc1.inp -45.38964267 OK ( 16.74 sec) bn1.inp 27 OK ( 1.01 sec) ch1.inp -12.18193778 OK ( 0.77 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-kp-3 (304 of 365) done in 18.52 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.278513836 OK ( 1.15 sec) 2gly_DIIS-NEB.inp -2.627260025 OK ( 0.88 sec) 2gly_DIIS-SD-NEB.inp -0.9269735245 OK ( 0.64 sec) 2gly_DIIS-SD-2.inp -1.064907762 OK ( 0.75 sec) 2gly_DIIS-DNEB.inp -1.919893374 OK ( 0.83 sec) 2gly_DIIS-SM.inp 1.758206413 OK ( 0.86 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/NEB/regtest-2 (305 of 365) done in 5.11 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524 OK ( 6.99 sec) h2o_pbe_mom_s1.inp -16.95846444 OK ( 3.19 sec) h2o_pbe_mom_s2.inp -16.85959057 OK ( 2.66 sec) h2o_pbe_mom_s3.inp -16.81975343 OK ( 1.52 sec) h2o_pbe_t1.inp -16.96729858 OK ( 6.48 sec) h2o_pbe_mom_t2.inp -16.87080862 OK ( 3.13 sec) h2o_pbe_mom_t3.inp -16.82720533 OK ( 1.78 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mom-1 (306 of 365) done in 25.75 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-1 H2O-01.inp -76.26303524 OK ( 8.23 sec) Li.inp -7.442887464 OK ( 8.60 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-mp2-1 (307 of 365) done in 16.84 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-meta H2O-IP-meta.inp -17.158839 OK ( 34.20 sec) acid_water_meta.inp -79.84585656 OK ( 12.50 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-meta (308 of 365) done in 46.70 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-stda-force-4 h2o_v01.inp 402.001461 OK ( 61.88 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-stda-force-4 (309 of 365) done in 61.88 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 1.26 sec) TMC_ana_density.inp 0.139659294 OK ( 1.40 sec) TMC_ana_G_R.inp 0.005121194206 OK ( 1.18 sec) TMC_ana_dip_cl.inp - OK ( 1.32 sec) TMC_ana_deviation.inp 0.7681257138 OK ( 1.18 sec) TMC_ana_all.inp 0.7681257138 OK ( 1.19 sec) TMC_ana_extend_trajectory.inp - OK ( 1.48 sec) TMC_ana_restart.inp 0.7576606992 OK ( 1.77 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/TMC/regtest_ana_post_proc (310 of 365) done in 10.77 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.29495052 OK ( 6.87 sec) CH3_B2PLYP_allelec.inp -39.83479282 OK ( 12.33 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-3 (311 of 365) done in 19.19 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.49878265 OK ( 28.83 sec) CH_pbe_mp2.inp -7.494305861 OK ( 26.48 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-grad (312 of 365) done in 55.30 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.9048212 OK ( 4.11 sec) H2O-hybrid-bhandhlyp.inp -76.33558053 OK ( 1.96 sec) H2O-hybrid-pbe0.inp -76.31995335 OK ( 1.86 sec) H2O-hybrid-b3lyp.inp -76.3733894 OK ( 2.31 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-hybrid-1 (313 of 365) done in 10.25 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -0.9857597201 OK ( 10.26 sec) Cubic_RPA_RSE_H2.inp -1.169521791 OK ( 3.55 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ri-rpa-rse (314 of 365) done in 13.81 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.15534621 OK ( 12.59 sec) H2O_B2PLYP.inp -76.29487275 OK ( 8.12 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-1 (315 of 365) done in 20.71 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ri-laplace-mp2-cubic H2O.inp -17.04993745 OK ( 6.81 sec) CH3.inp -7.292329551 OK ( 6.32 sec) CH3_svd.inp -7.292329551 OK ( 7.51 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-ri-laplace-mp2-cubic (316 of 365) done in 20.64 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 6.27 sec) ch4-gapw-issc-2.inp 1.124131342 OK ( 4.54 sec) no-gapw-issc-1.inp 241.148781 OK ( 6.52 sec) nh3-issc-op-1.inp 18.40828424 OK ( 0.90 sec) ch4-gapw-issc-pso-1.inp 3.86542 OK ( 8.62 sec) he-polar-1.inp 13.6258 OK ( 3.30 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-spin-spin-1 (317 of 365) done in 30.15 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/QS/regtest-shell-pol input_rigid.inp -179.0211518 OK ( 23.58 sec) input_shell.inp -179.0211518 OK ( 15.27 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/QS/regtest-shell-pol (318 of 365) done in 38.86 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-optbas H2O-ref.inp -17.14511747 OK ( 7.64 sec) H2-ref.inp -1.118368934 OK ( 3.65 sec) opt-1.inp -455.31086 OK ( 20.19 sec) opt-2.inp -539.0414 OK ( 8.66 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-optbas (319 of 365) done in 40.14 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.010674466 OK ( 7.80 sec) HeH-cdft-state-1.inp 0.04840644455 OK ( 10.26 sec) HeH-cdft-state-2-reversed.inp -1.819391902 OK ( 3.14 sec) HeH-mixed-cdft-reversed-1.inp 616.6416036 OK ( 1.17 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-3-1 (320 of 365) done in 22.38 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-almo-eda almo-eda-x.inp -85.96374307 OK ( 35.39 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-almo-eda (321 of 365) done in 35.39 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-pao-3 He_ref.inp -2.889334869 OK ( 2.21 sec) He_pao_initguess_exp.inp -2.888972913 OK ( 2.52 sec) He_pao_initguess_fock.inp -2.888972913 OK ( 0.49 sec) He_pao_initguess_rotinv.inp -2.888972913 OK ( 0.50 sec) He_pao_initguess_gth.inp -2.888972913 OK ( 0.53 sec) He_pao_initguess_equi.inp -2.888972913 OK ( 0.64 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-pao-3 (322 of 365) done in 6.88 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-as h2o.inp -17.12434837 OK ( 6.53 sec) be.inp -14.49107601 OK ( 5.03 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-as (323 of 365) done in 11.56 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.27903699 OK ( 6.73 sec) H2O_DSD-BLYP.inp -76.31130583 OK ( 4.00 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-2 (324 of 365) done in 10.73 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/FE/regtest-3 Solv_alch_chng.inp -7.297214097 OK ( 2.29 sec) Solv_alch_chng_res.inp -7.141371812 OK ( 1.97 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/FE/regtest-3 (325 of 365) done in 4.26 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-prop h2o_f01.inp -17.14073254 OK ( 20.16 sec) h2o_f02.inp -17.14073254 OK ( 10.26 sec) h2o_exciton_descriptors.inp 1.8936 OK ( 6.85 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-tddfpt-prop (326 of 365) done in 37.27 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.2265405 OK ( 13.90 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sccs-2 (327 of 365) done in 13.90 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 1896.44 OK ( 29.88 sec) h2o-nmr-nics-1.inp 62.4978 OK ( 8.71 sec) no-gapw-nics.inp 16507 OK ( 5.55 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-nmr-3 (328 of 365) done in 44.14 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/NEB/regtest-1 2gly_B-NEB.inp -0.2572256878 OK ( 1.08 sec) 2gly_CI-NEB.inp -0.1892553729 OK ( 1.00 sec) 2gly_EB-NEB.inp 49.32408423 OK ( 0.86 sec) 2gly_IT-NEB.inp 0.3851882846 OK ( 0.84 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/NEB/regtest-1 (329 of 365) done in 3.78 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-elpa-qr si128-elpa.inp 0.2415004852 OK ( 4.18 sec) si128-elpa-qr.inp 0.2415004852 OK ( 2.89 sec) si128-elpa-qr-unsafe.inp 0.2415004852 OK ( 2.93 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-elpa-qr (330 of 365) done in 10.00 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-stress-numer-laplace H2O_br89_mp2_numer.inp 255423.9947 OK ( 14.65 sec) CH3_br89_mp2_numer.inp -20360.81343 OK ( 19.03 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-stress-numer-laplace (331 of 365) done in 33.68 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.41829 OK ( 10.44 sec) CH3OH_periodic.inp 2.456029 OK ( 1.64 sec) graphite.inp -1.073313 OK ( 2.28 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.86 sec) graphite_REPEAT.inp 0.006058 OK ( 0.76 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-properties/resp (332 of 365) done in 15.97 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/SE/regtest-3-1 H2O-MNDO-2.inp -351.4214511 OK ( 2.30 sec) H-0.inp -0.3192583848 OK ( 1.58 sec) H2-0.inp -0.9932808812 OK ( 1.95 sec) H2.inp -0.03730516777 OK ( 0.13 sec) H2O-MNDO.inp -12.91304835 OK ( 2.74 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/SE/regtest-3-1 (333 of 365) done in 8.70 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-nmr-2 He_nmr_full.inp 198.893 OK ( 13.02 sec) he2_bug_disp.inp 144.732 OK ( 2.91 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-nmr-2 (334 of 365) done in 15.93 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-stress-numer-meta H2O_tpss_mp2_numer.inp 254847.5769 OK ( 16.06 sec) CH3_tpss_mp2_numer.inp -19788.03939 OK ( 16.22 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-stress-numer-meta (335 of 365) done in 32.27 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-negf-fft li_chain_kp.inp - OK ( 35.25 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-negf-fft (336 of 365) done in 35.25 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/optimize_input/regtest-1 argon-ref.inp - OK ( 0.11 sec) driver.inp 107.2347064 OK ( 0.45 sec) driver-restart.inp 107.6965059 OK ( 0.82 sec) driver-stride.inp 107.2343389 OK ( 0.28 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/optimize_input/regtest-1 (337 of 365) done in 1.66 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-stress-meta H2O_tpss_mp2_an.inp 254869.1942 OK ( 13.32 sec) CH3_tpss_mp2_an.inp -25483.05509 OK ( 15.20 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-stress-meta (338 of 365) done in 28.52 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -5900.558876 OK ( 14.18 sec) CH3_pbe_mp2_an.inp -24635.90863 OK ( 15.34 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-stress-numer (339 of 365) done in 29.52 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/DFTB/regtest-debug ch2o_t01.inp 0.7122767748 OK ( 5.10 sec) ch2o_t02.inp 0.7122767748 OK ( 1.14 sec) ch2o_t03.inp 0.7555342178 OK ( 1.30 sec) ch2o_t04.inp 0.7187561347 OK ( 2.68 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/DFTB/regtest-debug (340 of 365) done in 10.22 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -5900.577862 OK ( 13.97 sec) CH3_pbe_mp2_an.inp -24635.90863 OK ( 13.76 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-double-hybrid-stress (341 of 365) done in 27.73 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/DFTB/regtest-vdw tb_uff.inp -5.754630732 OK ( 6.17 sec) tb_d3.inp -5.762887726 OK ( 1.64 sec) tb_d3bj.inp -5.76508212 OK ( 0.72 sec) tb_d2.inp -5.851630529 OK ( 0.69 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/DFTB/regtest-vdw (342 of 365) done in 9.23 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-field efield.inp - OK ( 0.41 sec) dfield.inp - OK ( 0.18 sec) efield_md.inp 0.003747604587 OK ( 1.31 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-field (343 of 365) done in 1.90 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-hirshfeld-3 HeH-noconstraint.inp 0.1450972684 OK ( 3.78 sec) HeH-cdft-1.inp 0.1552195047 OK ( 1.78 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-cdft-hirshfeld-3 (344 of 365) done in 5.56 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-negf li_chain.inp - OK ( 15.56 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-negf (345 of 365) done in 15.56 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.026595092 OK ( 1.83 sec) LJ10_minhop_2.inp -0.028422124 OK ( 1.43 sec) LJ10_mincrawl_1.inp -0.028422214 OK ( 7.18 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/SWARM/regtest-glbopt-1 (346 of 365) done in 10.45 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-spgr copper.inp 225 OK ( 3.60 sec) quartz.inp 154 OK ( 9.37 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-spgr (347 of 365) done in 12.97 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-fftw-wisdom test_wisdom_export.inp -1.088792074 OK ( 2.67 sec) test_wisdom_import.inp -1.088792074 OK ( 0.54 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-fftw-wisdom (348 of 365) done in 3.21 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/FE/regtest-2 Solv_alch_chng.inp -7.320039266 OK ( 1.89 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/FE/regtest-2 (349 of 365) done in 1.89 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-linearscaling test-shrt.inp - OK ( 4.50 sec) w3-filter.inp -51.14051793 OK ( 7.96 sec) w3-filter-2.inp -78.3055508 OK ( 5.84 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-linearscaling (350 of 365) done in 18.30 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/NEB/regtest-3 2gly_IT-NEB.inp -0.2521819866 OK ( 0.81 sec) 2gly_IT-NEB-res.inp 0.3851882846 OK ( 0.65 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/NEB/regtest-3 (351 of 365) done in 1.46 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS C.inp -5.338630598 OK ( 5.37 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS (352 of 365) done in 5.37 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.97332797 OK ( 2.73 sec) H2O-elpa-redistribute-forced.inp -16.97332797 OK ( 0.58 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-elpa-2 (353 of 365) done in 3.31 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/ATOM/regtest-libxc He_4.inp -1.344281338 OK ( 0.08 sec) C_tpss_libxc.inp -37.64290857 OK ( 0.22 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/ATOM/regtest-libxc (354 of 365) done in 0.30 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-spgr zro.inp 14 OK ( 0.26 sec) zro_print_atoms.inp - OK ( 0.12 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/Fist/regtest-spgr (355 of 365) done in 0.37 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-iao ch2o.inp - OK ( 12.07 sec) gapw.inp - OK ( 11.17 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-iao (356 of 365) done in 23.24 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/TAMC/regtest dimer.inp -31.33601077 OK ( 18.01 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/TAMC/regtest (357 of 365) done in 18.01 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-harris 2H2O_t01.inp -34.57051585 OK ( 4.04 sec) ft1.inp - OK ( 9.64 sec) fl1.inp - OK ( 12.10 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-harris (358 of 365) done in 25.77 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sto H2O_t1.inp -75.6596891 OK ( 10.83 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-sto (359 of 365) done in 10.83 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-wfn-restart H2O-wfn-restart-check.inp -17.15216015 OK ( 3.29 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-wfn-restart (360 of 365) done in 3.29 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026 OK ( 3.92 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QMMM/QS/regtest-lrigpw (361 of 365) done in 3.92 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/FARMING/regtest-2 farming-1.inp - OK ( 5.63 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/FARMING/regtest-2 (362 of 365) done in 5.63 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-fftw H2-big-1.inp -28.14913441 OK ( 2.12 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-fftw (363 of 365) done in 2.12 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-elpa H2O-6.inp -17.14603642 OK ( 2.27 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-elpa (364 of 365) done in 2.27 sec >>> /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 20.56 sec) <<< /opt/cp2k/regtesting/local_cuda/psmp/TEST-2025-07-09_08-25-25/QS/regtest-gw-ic-model (365 of 365) done in 20.56 sec ------------------------------- Errors --------------------------------- ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=239.39, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=43.45, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=34.47, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=24.55, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=16.91, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=10.62, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 4254 Total number of tests 4254 Summary: correct: 4254 / 4254; 78min Status: OK *************************** Testing ended ****************************** Removing intermediate container eec877031c33 ---> e0b83be3b6b4 Step 47/48 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in e809751446c3 Removing intermediate container e809751446c3 ---> 6ec5e7ee7d9d Step 48/48 : ENTRYPOINT [] ---> Running in 9a91f4f1786f Removing intermediate container 9a91f4f1786f ---> df5414db1d3d [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built df5414db1d3d Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-cuda-pascal:master Pushing new image... done. #################### Running Image cp2k-cuda-pascal #################### EndDate: 2025-07-09 09:46:21+00:00