StartDate: 2023-02-03 17:48:32+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm CommitSHA: 843d9feafdfe50065c8ad5624e7456a67c33f1ab CommitTime: 2023-02-03 16:50:22 +0100 CommitAuthor: Matthias Krack CommitSubject: Update arch files (SIRIUS 7.3.2 -> 7.4.3) Populating docker build cache... done. #################### Building Image cp2k-minimal #################### Dockerfile: /tools/docker/Dockerfile.test_minimal Build-Path: / Build-Args: GIT_COMMIT_SHA=843d9feafdfe50065c8ad5624e7456a67c33f1ab Sending build context to Docker daemon 366.7MB Step 1/43 : FROM ubuntu:22.04 22.04: Pulling from library/ubuntu 677076032cca: Pulling fs layer 677076032cca: Verifying Checksum 677076032cca: Download complete 677076032cca: Pull complete Digest: sha256:9a0bdde4188b896a372804be2384015e90e3f84906b750c1a53539b585fbbe7f Status: Downloaded newer image for ubuntu:22.04 ---> 58db3edaf2be Step 2/43 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> edd1e7417230 Step 3/43 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> e333f6f6eb13 Step 4/43 : RUN ./install_requirements.sh ubuntu:22.04 ---> Using cache ---> 0dc3a5e6039e Step 5/43 : RUN mkdir scripts ---> Using cache ---> fcdc33ff0215 Step 6/43 : 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 ---> ac3f34dc87e0 Step 7/43 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 967570ee0d5f Step 8/43 : RUN ./install_cp2k_toolchain.sh --install-all --with-gcc=system --dry-run ---> Using cache ---> 9d8f26ee0cf4 Step 9/43 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 6c94348038cf Step 10/43 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> c66ac312d215 Step 11/43 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 18c8dfc78389 Step 12/43 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 23720379ff02 Step 13/43 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> fdf831a5db1f Step 14/43 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 51f6d91eef12 Step 15/43 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 42966c8904b2 Step 16/43 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 1f89a0a5ccf4 Step 17/43 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> a2841330476e Step 18/43 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 7dfdc9c807db Step 19/43 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 23eb97ef3741 Step 20/43 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 7f9eca5375d9 Step 21/43 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 49d6914919ae Step 22/43 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 6f666f4f18d1 Step 23/43 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 248af36d8e07 Step 24/43 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 79618703f0e9 Step 25/43 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> ad0ecee9b966 Step 26/43 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 208af9b9bfa3 Step 27/43 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> Using cache ---> 1193a2071174 Step 28/43 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Using cache ---> 754975f84930 Step 29/43 : WORKDIR /opt/cp2k ---> Using cache ---> 436ce94f599c Step 30/43 : COPY ./Makefile . ---> Using cache ---> df7021af5224 Step 31/43 : COPY ./src ./src ---> Using cache ---> 74f94618b827 Step 32/43 : COPY ./exts ./exts ---> Using cache ---> 7ca23ab9bba7 Step 33/43 : COPY ./tools/build_utils ./tools/build_utils ---> Using cache ---> b07024270141 Step 34/43 : COPY ./arch/minimal.sdbg /opt/cp2k/arch/ ---> 98ba42215f73 Step 35/43 : RUN /bin/bash -c " echo 'Compiling cp2k...' && source /opt/cp2k-toolchain/install/setup && ( make -j ARCH=minimal VERSION=sdbg &> /dev/null || true )" ---> Running in 18979bee9545 Compiling cp2k... Removing intermediate container 18979bee9545 ---> 2b114c542e49 Step 36/43 : COPY ./data ./data ---> 5862d19d3ae7 Step 37/43 : COPY ./tests ./tests ---> 9810bc0ddf81 Step 38/43 : COPY ./tools/regtesting ./tools/regtesting ---> b3ec2ac86641 Step 39/43 : ARG TESTOPTS="" ---> Running in b4be7d2e8931 Removing intermediate container b4be7d2e8931 ---> 94f3e98a91d8 Step 40/43 : COPY ./tools/docker/scripts/test_regtest.sh ./ ---> 402500a7ccca Step 41/43 : RUN /bin/bash -o pipefail -c " TESTOPTS="${TESTOPTS}" ./test_regtest.sh 'minimal' 'sdbg' |& tee report.log && rm -rf regtesting" ---> Running in c57e3be044c9 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 sdbg ... Resolving dependencies for sdbg ... make -C /opt/cp2k/exts/dbcsr -f /opt/cp2k/exts/build_dbcsr/Makefile \ ARCHFILE=/opt/cp2k/arch/minimal.sdbg \ LIBDIR=/opt/cp2k/lib/minimal/sdbg/exts/dbcsr \ OBJDIR=/opt/cp2k/obj/minimal/sdbg/exts/dbcsr \ USE_ACCEL="" \ ACC="" \ ACCFLAGS="" 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 5.10.133+ x86_64 ldd (Ubuntu GLIBC 2.35-0ubuntu3.1) 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 65536 65536 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 128591 128591 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- ARCH-file ------------------------------------ # Minimal arch file for CP2K, with minimal dependencies. # With this setup, all of CP2K can be pasted together in a single .f90 file: # https://www.dropbox.com/s/18oi02srbot3h9p/cp2k_single_file.f90.gz CC = gcc -g CXX = g++ -g AR = ar -r FC = gfortran -g LD = gfortran CFLAGS = -fopenmp FCFLAGS = -fopenmp -ffree-form LDFLAGS = -fopenmp LIBS = -lopenblas -------------------------- Build-Tools ----------------------------------- WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available =========== FC (sdbg) =========== gfortran -g --version GNU Fortran (Ubuntu 11.3.0-1ubuntu1~22.04) 11.3.0 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 (sdbg) =========== gcc -g --version gcc (Ubuntu 11.3.0-1ubuntu1~22.04) 11.3.0 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. =========== AR (sdbg) =========== 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 (sdbg) ========== 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 (sdbg) ========= /usr/bin/env python3 --version Python 3.10.6 ----------------------- External Modules --------------------------------- WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available DBCSR Version: 2.5.0 (2022-12-27) ---------------------------- 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: 1 OpenMP threads: 1 GPU devices: 0 Workers: 32 Timeout [s]: 400 Work base dir: /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29 MPI exec: ['mpiexec'] Smoke test: False Valgrind: False Keepalive: False Flag slow: False Debug: False ARCH: minimal VERSION: sdbg Flags: omp ------------------------------------------------------------------------ Copying test files ... done Skipping UNIT/nequip_unittest because its requirements are not satisfied. Skipping QS/regtest-dcdft-force because its requirements are not satisfied. Skipping QS/regtest-dcdft-stress because its requirements are not satisfied. Skipping QS/regtest-ec-stress because its requirements are not satisfied. Skipping QS/regtest-ri-rpa-grad because its requirements are not satisfied. Skipping QS/regtest-sos-mp2-grad because its requirements are not satisfied. Skipping QS/regtest-ri-rpa because its requirements are not satisfied. Skipping QS/regtest-mp2-grad-2 because its requirements are not satisfied. Skipping QS/regtest-mp2-grad-solvers because its requirements are not satisfied. Skipping QS/regtest-rpa-cubic-scaling because its requirements are not satisfied. Skipping QS/regtest-rpa-cubic-scaling-2 because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-stress-numer-laplace because its requirements are not satisfied. Skipping QS/regtest-ec-meta because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-grad-laplace because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-stress-numer-meta because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-grad-numer-meta because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-stress-meta because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-grad-meta because its requirements are not satisfied. Skipping QS/regtest-admm-libxc because its requirements are not satisfied. Skipping QS/regtest-mp2-admm-stress-numer because its requirements are not satisfied. Skipping QS/regtest-mp2-admm-grad-numer because its requirements are not satisfied. Skipping QS/regtest-mp2-admm-stress because its requirements are not satisfied. Skipping QS/regtest-mp2-lr-grad because its requirements are not satisfied. Skipping QS/regtest-mp2-lr-stress because its requirements are not satisfied. Skipping QS/regtest-ri-mp2-opt because its requirements are not satisfied. Skipping QS/regtest-mp2-block because its requirements are not satisfied. Skipping QS/regtest-mp2-admm-grad because its requirements are not satisfied. Skipping QS/regtest-hfx-ri-2 because its requirements are not satisfied. Skipping QS/regtest-rma because its requirements are not satisfied. Skipping QS/regtest-gapw_xc because its requirements are not satisfied. Skipping LIBTEST/libvori because its requirements are not satisfied. Skipping LIBTEST/libbqb because its requirements are not satisfied. Skipping QS/regtest-rma-3D because its requirements are not satisfied. Skipping TMC/regtest_ana_on_the_fly because its requirements are not satisfied. Skipping TMC/regtest because its requirements are not satisfied. Skipping TMC/regtest_ana_post_proc because its requirements are not satisfied. Skipping QS/regtest-admm-gapw because its requirements are not satisfied. Skipping QS/regtest-rs-dhft because its requirements are not satisfied. Skipping QS/regtest-sos-mp2-lr because its requirements are not satisfied. Skipping QS/regtest-rpa-lr because its requirements are not satisfied. Skipping QS/regtest-mp2-lr because its requirements are not satisfied. Skipping QS/regtest-xastdp because its requirements are not satisfied. Skipping QS/regtest-gw2x because its requirements are not satisfied. Skipping QS/regtest-negf-fft because its requirements are not satisfied. Skipping QS/regtest-ri-rpa-axk because its requirements are not satisfied. Skipping QS/regtest-ri-rpa-rse because its requirements are not satisfied. Skipping QS/regtest-cdft-hirshfeld-2 because its requirements are not satisfied. Skipping SIRIUS/regtest-1 because its requirements are not satisfied. Skipping QS/regtest-embed because its requirements are not satisfied. Skipping QS/regtest-tddfpt-admm because its requirements are not satisfied. Skipping QS/regtest-debug-2 because its requirements are not satisfied. Skipping QS/regtest-debug-3 because its requirements are not satisfied. Skipping QS/regtest-debug-4 because its requirements are not satisfied. Skipping QS/regtest-debug-5 because its requirements are not satisfied. Skipping QS/regtest-debug-6 because its requirements are not satisfied. Skipping QS/regtest-debug-7 because its requirements are not satisfied. Skipping QS/regtest-stda-force because its requirements are not satisfied. Skipping QS/regtest-stda-force-2 because its requirements are not satisfied. Skipping QS/regtest-stda-force-3 because its requirements are not satisfied. Skipping QS/regtest-stda-force-4 because its requirements are not satisfied. Skipping QS/regtest-tddfpt-force because its requirements are not satisfied. Skipping QS/regtest-tddfpt-force-2 because its requirements are not satisfied. Skipping QS/regtest-tddfpt-force-3 because its requirements are not satisfied. Skipping QS/regtest-elpa-2 because its requirements are not satisfied. Skipping QS/regtest-tddfpt-2 because its requirements are not satisfied. Skipping QS/regtest-tddfpt-4 because its requirements are not satisfied. Skipping QS/regtest-stda because its requirements are not satisfied. Skipping QS/regtest-mp2-stress because its requirements are not satisfied. Skipping QS/regtest-kg because its requirements are not satisfied. Skipping QS/regtest-ec because its requirements are not satisfied. Skipping QS/regtest-ec-force because its requirements are not satisfied. Skipping QS/regtest-hfx because its requirements are not satisfied. Skipping QS/regtest-admm-qps because its requirements are not satisfied. Skipping QS/regtest-mp2-grad-1 because its requirements are not satisfied. Skipping QS/regtest-ps-implicit-1-3 because its requirements are not satisfied. Skipping QS/regtest-as-1 because its requirements are not satisfied. Skipping QS/regtest-libxc because its requirements are not satisfied. Skipping QS/regtest-gw-cubic because its requirements are not satisfied. Skipping QS/regtest-gw-kpoints because its requirements are not satisfied. Skipping QS/regtest-kp-1 because its requirements are not satisfied. Skipping QS/regtest-kp-2 because its requirements are not satisfied. Skipping QS/regtest-hfx-wfn-fitting because its requirements are not satisfied. Skipping QS/regtest-gapw because its requirements are not satisfied. Skipping QS/regtest-hfx-periodic because its requirements are not satisfied. Skipping QS/regtest-tddfpt-stda because its requirements are not satisfied. Skipping QS/regtest-tddfpt-lri because its requirements are not satisfied. Skipping QS/regtest-gpw-1 because its requirements are not satisfied. Skipping QS/regtest-gapw-4 because its requirements are not satisfied. Skipping QS/regtest-ri-mp2 because its requirements are not satisfied. Skipping QS/regtest-dft-vdw-corr-3 because its requirements are not satisfied. Skipping QS/regtest-admm-4 because its requirements are not satisfied. Skipping QS/regtest-hfx-ri because its requirements are not satisfied. Skipping QMMM/QS/regtest-cdft because its requirements are not satisfied. Skipping QS/regtest-gw because its requirements are not satisfied. Skipping QS/regtest-ps-implicit-1-1 because its requirements are not satisfied. Skipping QS/regtest-dft-vdw-corr-2 because its requirements are not satisfied. Skipping QS/regtest-hybrid-4 because its requirements are not satisfied. Skipping QS/regtest-mom-2 because its requirements are not satisfied. Skipping QS/regtest-hfx-block because its requirements are not satisfied. Skipping QS/regtest-ps-implicit-1-2 because its requirements are not satisfied. Skipping QS/regtest-admm-1 because its requirements are not satisfied. Skipping QS/regtest-admm-3 because its requirements are not satisfied. Skipping QS/regtest-admm-2 because its requirements are not satisfied. Skipping QS/regtest-admm-dm because its requirements are not satisfied. Skipping QS/regtest-pexsi because its requirements are not satisfied. Skipping QS/regtest-sparsity because its requirements are not satisfied. Skipping QS/regtest-hybrid-3 because its requirements are not satisfied. Skipping QS/regtest-hfx-stress because its requirements are not satisfied. Skipping QS/regtest-tddfpt because its requirements are not satisfied. Skipping QS/regtest-ri-laplace-mp2 because its requirements are not satisfied. Skipping QS/regtest-cdft-3 because its requirements are not satisfied. Skipping QS/regtest-ri-laplace-mp2-cubic because its requirements are not satisfied. Skipping QS/regtest-ri-laplace-mp2-cubic-2 because its requirements are not satisfied. Skipping QS/regtest-mp2-4 because its requirements are not satisfied. Skipping QS/regtest-mp2-2 because its requirements are not satisfied. Skipping QMMM/QS/regtest-gapw because its requirements are not satisfied. Skipping QS/regtest-mp2-3 because its requirements are not satisfied. Skipping QS/regtest-hybrid-2 because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-3 because its requirements are not satisfied. Skipping QS/regtest-gw-ic-model because its requirements are not satisfied. Skipping QS/regtest-gpw-9 because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-1 because its requirements are not satisfied. Skipping QS/regtest-mp2-1 because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-2 because its requirements are not satisfied. Skipping QS/regtest-hfx-2 because its requirements are not satisfied. Skipping QS/regtest-hybrid-1 because its requirements are not satisfied. Skipping QS/regtest-as because its requirements are not satisfied. Skipping QS/regtest-as-dft because its requirements are not satisfied. Skipping QS/regtest-elpa-qr because its requirements are not satisfied. Skipping QS/regtest-spgr because its requirements are not satisfied. Skipping QS/regtest-fftw because its requirements are not satisfied. Skipping QS/regtest-elpa because its requirements are not satisfied. Skipping ATOM/regtest-libxc because its requirements are not satisfied. Skipping Fist/regtest-spgr 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 Fist/regtest-nequip because its requirements are not satisfied. Launched 204 test directories and 32 worker... >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 0.06 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/UNIT/memory_utilities_unittest (1 of 204) done in 0.06 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 0.06 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/UNIT/parallel_rng_types_unittest (2 of 204) done in 0.06 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/UNIT/grid_unittest grid_unittest - OK ( 0.36 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/UNIT/grid_unittest (3 of 204) done in 0.36 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/UNIT/dbt_tas_unittest dbt_tas_unittest - OK ( 0.41 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/UNIT/dbt_tas_unittest (4 of 204) done in 0.41 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 0.97 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/UNIT/libcp2k_unittest (5 of 204) done in 0.97 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/UNIT/dbt_unittest dbt_unittest - OK ( 1.92 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/UNIT/dbt_unittest (6 of 204) done in 1.92 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-cdft-hirshfeld-3 HeH-noconstraint.inp 0.1450972684 OK ( 7.35 sec) HeH-cdft-1.inp 0.1552195047 OK ( 6.20 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-cdft-hirshfeld-3 (7 of 204) done in 13.55 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.010674466 OK ( 6.79 sec) He+-noconstraint.inp -2.050079345 OK ( 1.09 sec) H-noconstraint.inp -0.4573446578 OK ( 1.29 sec) HeH-cdft-1.inp 1.135281643 OK ( 1.30 sec) HeH-cdft-2.inp 1.681172869 OK ( 1.29 sec) HeH-cdft-3.inp 1.197176183 OK ( 1.44 sec) HeH-cdft-4.inp 1.567706386 OK ( 1.43 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-cdft-hirshfeld (8 of 204) done in 14.64 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.14044134 OK ( 3.31 sec) H2O-32-xtb-ls-2.inp -46.14989722 OK ( 1.04 sec) H2O-32-xtb-ls-3.inp -92.31466215 OK ( 1.18 sec) H2O-32-xtb-ls-4.inp -92.31466097 OK ( 1.85 sec) H2O-32-xtb-ls-5.inp -92.31466182 OK ( 1.81 sec) H2O-32-xtb-ls-6.inp -92.31466097 OK ( 1.84 sec) H2O-32-xtb-ls-7.inp -92.3146618 OK ( 1.88 sec) H2O-32-xtb-ls-8.inp -92.31466182 OK ( 1.85 sec) H2O-xtb-tc2-1.inp -92.31466108 OK ( 1.78 sec) H2O-xtb-tc2-2.inp -92.31466108 OK ( 1.73 sec) H2O-32-xtb-trs4.inp -46.14989725 OK ( 0.93 sec) H2O-32-xtb-trs4-dyn.inp -46.14989725 OK ( 0.97 sec) h2o_vib.inp 1465.675518 OK ( 4.64 sec) tmol.inp -41.90845661 OK ( 0.89 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/xTB/regtest-4 (9 of 204) done in 25.70 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -0.5900567489 OK ( 9.48 sec) CH3_pbe_mp2_an.inp -2.463590863 OK ( 21.46 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-double-hybrid-stress (10 of 204) done in 30.94 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -0.5900567489 OK ( 11.73 sec) CH3_pbe_mp2_an.inp -2.463590863 OK ( 23.96 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-double-hybrid-stress-numer (11 of 204) done in 35.69 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/xTB/regtest-stda-force h2o_f12.inp -5.850528424 OK ( 7.85 sec) h2o_f13.inp -5.768600886 OK ( 8.15 sec) h2o_f14.inp -5.768600886 OK ( 8.85 sec) h2o_f18.inp -5.769593107 OK ( 17.58 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/xTB/regtest-stda-force (12 of 204) done in 42.43 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-negf li_chain.inp - OK ( 44.46 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-negf (13 of 204) done in 44.46 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/xTB/regtest-stda water_xTB.inp 0.125917 OK ( 32.78 sec) water_xTB_2.inp 0.186821 OK ( 32.36 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/xTB/regtest-stda (14 of 204) done in 65.14 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/xTB/regtest-debug ch2o_t01.inp 1.089157505 OK ( 0.54 sec) ch2o_t02.inp 1.089157505 OK ( 0.59 sec) ch2o_t03.inp 1.148191818 OK ( 4.74 sec) ch2o_t04.inp 1.098296622 OK ( 18.27 sec) ch2o_t05.inp 22.68436521 OK ( 0.67 sec) ch2o_t06.inp 22.97618887 OK ( 4.83 sec) ch2o_t07.inp 0.9541018349 OK ( 1.29 sec) ch2o_t08.inp 0.963128389 OK ( 23.18 sec) ch3br_nonbond_2.inp -11.78062819 OK ( 1.49 sec) ch3br_nonbond.inp -11.78062802 OK ( 0.43 sec) ch3br_atprop_nonbond.inp -11.78112909 OK ( 20.50 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/xTB/regtest-debug (15 of 204) done in 76.53 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-cdft-5 He2H-noconstraint.inp -5.883355211 OK ( 3.33 sec) He2H-cdft-state-1a.inp 1.594524947 OK ( 7.33 sec) He2H-cdft-state-1b.inp 0.5152357833 OK ( 14.41 sec) He2H-cdft-state-2a.inp 1.994632274 OK ( 13.52 sec) He2H-cdft-state-2b.inp 1.852668459 OK ( 6.38 sec) He2H-mixed-cdft-1.inp -6.848137196 OK ( 4.72 sec) He2H-mixed-cdft-2.inp -7.903685241 OK ( 4.79 sec) He2H-mixed-cdft-3.inp -5.780093247 OK ( 3.67 sec) He2H-mixed-cdft-4.inp -6.736747339 OK ( 21.36 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-cdft-5 (16 of 204) done in 79.51 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.49878265 OK ( 58.68 sec) CH_pbe_mp2.inp -7.566477297 OK ( 45.75 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-double-hybrid-grad-numer (17 of 204) done in 104.43 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/xTB/regtest-3 NdF3.inp -16.3090402 OK ( 0.36 sec) h2o_rtp.inp -5.765391523 OK ( 18.98 sec) h2o_emd.inp -5.766214838 OK ( 8.95 sec) si8_wan.inp -14.36325382 OK ( 5.47 sec) si_kp.inp -14.73032999 OK ( 7.91 sec) tmol.inp -41.90845661 OK ( 1.19 sec) ch2o.inp -7.844565703 OK ( 0.47 sec) ch2o_print.inp -7.844565703 OK ( 0.60 sec) ch2o_cube.inp -7.844565703 OK ( 7.29 sec) ch2o_dens.inp -7.844565703 OK ( 5.50 sec) ch2o_loc.inp -13.55045388 OK ( 2.59 sec) ch2o_mos.inp -7.844565703 OK ( 2.07 sec) si_print.inp -14.73032999 OK ( 5.91 sec) si_band.inp -14.73032999 OK ( 5.27 sec) H2O-geo-pdos.inp -5.768724843 OK ( 0.44 sec) graphite-stm.inp -7.914032283 OK ( 29.57 sec) si_dos.inp -14.73032999 OK ( 5.12 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/xTB/regtest-3 (18 of 204) done in 107.70 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 29.46 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 90.67 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-corr_dipm (19 of 204) done in 120.13 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254 OK ( 1.41 sec) simple_non-ortho_grid_validate.inp -18.04976254 OK ( 2.41 sec) simple_non-ortho_grid_ref.inp -18.04976254 OK ( 1.41 sec) simple_non-ortho_grid_dgemm.inp -18.05635371 OK ( 1.46 sec) simple_ortho_grid_auto.inp -21.04944231 OK ( 3.02 sec) simple_ortho_grid_validate.inp -21.04944231 OK ( 3.35 sec) simple_ortho_grid_ref.inp -21.04944231 OK ( 2.84 sec) simple_ortho_grid_dgemm.inp -21.04944232 OK ( 2.79 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472 OK ( 32.41 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857473 OK ( 28.63 sec) H2O-1_ortho_grid_auto.inp -17.17857476 OK ( 23.65 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476 OK ( 22.40 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-grid (20 of 204) done in 125.78 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ls-rtp H2O-ls-emd.inp - RUNTIME FAIL ( 8.22 sec) H2O-ls-emd-ewindow.inp - RUNTIME FAIL ( 2.06 sec) H2O-ls-emd-ngs.inp - RUNTIME FAIL ( 1.40 sec) H2O-ls-rtp-bch.inp -17.08907707 OK ( 6.17 sec) H2O-ls-rtp.inp - RUNTIME FAIL ( 7.16 sec) H2O-ls-rtp-scf-restart.inp -17.08907733 OK ( 2.69 sec) H2O-ls-emd-scf-restart.inp -17.08906866 OK ( 3.71 sec) H2O-ls-emd-mcweeny.inp - RUNTIME FAIL ( 7.48 sec) H2O-ls-emd-mcweeny-rt-restart.inp - RUNTIME FAIL ( 0.34 sec) emd-KG.inp -18.11820169 OK ( 8.28 sec) H2plus-ls-rtp.inp -0.5280970645 OK ( 5.69 sec) H2plus-ls-rtp2.inp -0.536241617 OK ( 5.96 sec) H2O-ls-emd-mixing.inp - RUNTIME FAIL ( 8.09 sec) Ar_mixed_aa_planar-rtp-osc-field.inp - RUNTIME FAIL ( 50.67 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ls-rtp (21 of 204) done in 117.94 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.49878265 OK ( 43.52 sec) CH_pbe_mp2.inp -7.494305861 OK ( 90.98 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-double-hybrid-grad (22 of 204) done in 134.50 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/xTB/regtest-2 H2O-field-gopt.inp -5.769707956 OK ( 31.88 sec) H2O-field-gopt-lsd.inp -5.769707972 OK ( 8.48 sec) H2O-field.inp - OK ( 12.33 sec) H2O-field-lsd.inp -5.769592333 OK ( 2.37 sec) HF-field.inp -5.628133293 OK ( 5.13 sec) HF-field-gopt.inp -5.663678311 OK ( 11.01 sec) HF-field-debug.inp - OK ( 30.18 sec) HF-dfilter-debug.inp - OK ( 16.60 sec) HF-dfield-gopt.inp -5.660658889 OK ( 7.50 sec) HF-dfield.inp -5.660522424 OK ( 2.66 sec) HF-dfield-debug.inp - OK ( 17.48 sec) HF-loc-field.inp -5.652863033 OK ( 0.38 sec) HF-loc-field-gopt.inp -5.670046543 OK ( 4.21 sec) HF-loc-field-debug.inp - OK ( 1.62 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/xTB/regtest-2 (23 of 204) done in 151.82 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/xTB/regtest-1 ch2o.inp -7.844565703 OK ( 1.17 sec) ch2o_geo.inp -7.846529425 OK ( 0.51 sec) ch2o_lsd.inp -7.196501824 OK ( 2.03 sec) ch2o_smear.inp -7.196501824 OK ( 1.79 sec) tmol.inp -41.90845661 OK ( 0.85 sec) h2.inp -1.034582236 OK ( 16.27 sec) h2_kab.inp -0.9981670761 OK ( 16.43 sec) h2o-md.inp -185.1438571 OK ( 26.04 sec) h2o_str.inp -5.765246732 OK ( 13.86 sec) h2o-atprop.inp -185.162622 OK ( 31.05 sec) h2o-atprop0.inp -187.4549931 OK ( 4.42 sec) si_geo.inp -14.51194887 OK ( 4.33 sec) si_kp.inp -14.73191413 OK ( 51.92 sec) h2o_dimer.inp -11.54506384 OK ( 1.43 sec) ghost.inp -1.034582219 OK ( 2.07 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/xTB/regtest-1 (24 of 204) done in 174.16 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/DFTB/regtest-scc ch2o-1.inp -5.762509627 OK ( 0.47 sec) ch2o-2.inp -5.750873689 OK ( 0.36 sec) ch2o-3.inp -5.754630608 OK ( 0.87 sec) H+.inp 0.2349995295 OK ( 2.09 sec) ch2o-4.inp -5.750873698 OK ( 0.58 sec) ch2o-5.inp -5.754630634 OK ( 1.50 sec) ch2o.inp -5.750873918 OK ( 0.31 sec) ch2o-r.inp -5.750873918 OK ( 0.29 sec) ch2o-p.inp -5.750873918 OK ( 0.33 sec) co.inp -5.049808951 OK ( 0.30 sec) h2o-1.inp -130.5570116 OK ( 4.11 sec) h2o-2.inp -130.5467146 OK ( 3.41 sec) h2o-3.inp -130.5313545 OK ( 4.59 sec) h2o-4.inp -130.557012 OK ( 4.17 sec) h2o.inp -130.4137813 OK ( 1.86 sec) h2o_hb_corr.inp -12.22019538 OK ( 3.43 sec) ch2o-ot1.inp -5.758177607 OK ( 0.40 sec) ch2o-ot2.inp -5.603009758 OK ( 0.36 sec) ch2o-ot3.inp -5.742387139 OK ( 0.43 sec) ch2o-ot4.inp -5.714822833 OK ( 0.41 sec) ch2o-ot6.inp -5.725190226 OK ( 0.38 sec) h2o-5.inp -130.5570116 OK ( 4.91 sec) test-lsd.inp -5.758787025 OK ( 1.10 sec) fa_atprop.inp -5.754630732 OK ( 0.49 sec) fa2_atprop.inp -5.750873918 OK ( 0.31 sec) h2o_atprop.inp -130.5560941 OK ( 12.74 sec) h2o_md.inp -130.4351152 OK ( 7.67 sec) h2o_emd.inp -4.065227542 OK ( 4.06 sec) h2o_rtp.inp -4.065528557 OK ( 1.51 sec) c2h2_emd_mix.inp -3.915844413 OK ( 5.30 sec) h2o_hb_corr_1.inp -12.22019538 OK ( 3.19 sec) h2o_hb_corr_2.inp -12.22963139 OK ( 3.51 sec) h2o_disp1.inp -130.4137813 OK ( 2.28 sec) h2o_disp2.inp -130.7583561 OK ( 2.88 sec) h2o_disp3.inp -130.7654298 OK ( 13.14 sec) h2o-6.inp -131.2533725 OK ( 12.16 sec) h2o-7.inp -131.2653676 OK ( 18.25 sec) h2o-atprop1.inp -130.7776363 OK ( 24.99 sec) h2o-atprop2.inp -131.6809955 OK ( 24.29 sec) h2o-atprop3.inp -131.3346589 OK ( 11.49 sec) c_kp1.inp -13.76936383 OK ( 11.78 sec) c_kp2.inp -13.76786044 OK ( 11.09 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/DFTB/regtest-scc (25 of 204) done in 207.81 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -663.3972841 OK ( 140.57 sec) tyrosine_NVT.inp -481.7160599 OK ( 34.57 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/SE/regtest-force-mixing (26 of 204) done in 175.14 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/ATOM/regtest-pseudo C-HF-q4.inp 7.454122765 OK ( 28.94 sec) C-HF-q4-semi.inp 7.45323306 OK ( 10.22 sec) C-rsPBE-q4-semi.inp 7.373875896 OK ( 12.30 sec) C-rsPBE-q4-num.inp 7.373875994 OK ( 5.42 sec) C-rsPBE-q4-num-herm.inp 7.373876042 OK ( 4.81 sec) H-B3LYP-q1.inp 2.542862773 OK ( 22.74 sec) O-B97-q6.inp 30.48191878 OK ( 23.30 sec) O-PBE0-q6.inp 2038.860261 OK ( 12.59 sec) O_KG.inp 0.09385716531 OK ( 0.30 sec) C_nlcc_1.inp -6.84135038 OK ( 0.34 sec) C_nlcc_2.inp -6.886838337 OK ( 0.86 sec) C_nlcc_3.inp 21.52414264 OK ( 14.52 sec) C_nlcc_4.inp 1463.226316 OK ( 42.89 sec) upf1.inp -5.352864658 OK ( 0.68 sec) upf2.inp -5.36388612 OK ( 0.61 sec) ecp1.inp -5.362932802 OK ( 0.32 sec) ecp2.inp -5.362932802 OK ( 0.33 sec) ecp3.inp -14.88276637 OK ( 0.33 sec) C_basis1.inp -37.74772165 OK ( 0.49 sec) C_basis2.inp -37.72883537 OK ( 0.27 sec) C_basis3.inp -13.92378274 OK ( 0.50 sec) C_grb.inp -5.360945665 OK ( 1.11 sec) C_grb2.inp -5.360945665 OK ( 1.03 sec) Li_NLCC.inp 0.5527955347 OK ( 3.61 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/ATOM/regtest-pseudo (27 of 204) done in 188.50 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-tddfpt-3 ch2o_t1.inp 0.181985 OK ( 62.79 sec) ch2o_t2.inp 0.241729 OK ( 81.79 sec) ch2o_t3.inp 0.182932 OK ( 45.41 sec) ch2o_t4.inp 0.241502 OK ( 30.43 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-tddfpt-3 (28 of 204) done in 220.42 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/xTB/regtest-5 AdeThyvdW.inp -58.89501875 OK ( 52.03 sec) ice.inp -46.30708081 OK ( 18.27 sec) ice2.inp -46.30708081 OK ( 52.40 sec) Ru_geo.inp -7.012454813 OK ( 24.97 sec) ef_stress1.inp - OK ( 37.53 sec) ef_stress2.inp - OK ( 5.01 sec) ef_stress3.inp - OK ( 43.17 sec) ef_stress4.inp - OK ( 6.46 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/xTB/regtest-5 (29 of 204) done in 239.84 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-12 water_3_dist_2.inp -0.000146090953 OK ( 4.18 sec) water_3_dist_3.inp 0.001256719512 OK ( 3.97 sec) water32_hbonds_3.inp -0.01539837161 OK ( 0.38 sec) water32_hbonds_4.inp -0.03060673736 OK ( 0.41 sec) water_massive.inp -6.436711301 OK ( 3.09 sec) water_3_dist_startC.inp -0.0001451899739 OK ( 4.44 sec) acn-3.inp - OK ( 1.37 sec) H2O-fixd-rest.inp 0.002703398955 OK ( 0.49 sec) H2O-fixd-rest-2.inp 0.001136167678 OK ( 0.44 sec) H2O-restraint_1.inp 0.003024104397 OK ( 0.49 sec) H2O-restraint_2.inp 0.005490277321 OK ( 0.45 sec) ethene_colv3.inp 0.004442206606 OK ( 1.25 sec) nh3_4x6_fixd.inp -0.6144864768 OK ( 0.84 sec) water_3_g3x3_fxd.inp -0.0001516805424 OK ( 2.39 sec) test_pair.inp -0.138093944 OK ( 0.39 sec) test_ub1.inp 3.217393655 OK ( 0.24 sec) test_ub2.inp 2.58076086 OK ( 0.24 sec) mfi.inp 0.4338551681 OK ( 1.99 sec) water_3_dist_inter.inp 0.003135908313 OK ( 4.12 sec) water_3_dist_inter2.inp -0.0001504164311 OK ( 4.25 sec) water_3_dist_mix.inp 0.002370362958 OK ( 4.02 sec) H2O-constr_1_ext.inp -2.152502332e-05 OK ( 0.47 sec) H2O-restraint_1_ext.inp 0.003024104397 OK ( 0.45 sec) nh3_4x6_ext.inp -0.448911309 OK ( 0.78 sec) nh3_r4x6_ext.inp -0.4483195094 OK ( 0.80 sec) water_3_g3x3_ext.inp 0.003856618103 OK ( 3.98 sec) water_3_rg3x3_ext.inp 0.001134477568 OK ( 3.94 sec) H2OFe-5_75-3.inp -4.684421864 OK ( 3.62 sec) H2OFe-5_75-4.inp -4.637099051 OK ( 3.84 sec) H2OFe-5_75-5.inp -4.637099051 OK ( 3.82 sec) H2OFe-5_75-6.inp -4.841202702 OK ( 3.81 sec) H2OFe-5_75-7.inp -5.065014024 OK ( 3.78 sec) water_3_dist_2_restr.inp 0.0007059662041 OK ( 4.02 sec) interface.inp -0.5822429949 OK ( 0.36 sec) interface-2.inp - OK ( 0.34 sec) mfi_geo.inp 0.1229559807 OK ( 1.60 sec) mfi_geo2.inp 0.0119785072 OK ( 2.60 sec) mfi_geo3.inp 3.9863e-06 OK ( 3.38 sec) nh3_fixd_x.inp -0.5519559553 OK ( 1.52 sec) nh3_fixd_xy.inp -0.5582159025 OK ( 1.51 sec) nh3_fixd_y.inp -0.5467659097 OK ( 1.48 sec) nh3_fixd_z.inp -0.5588738068 OK ( 1.49 sec) argon_opt_cell.inp -0.1961398043 OK ( 7.14 sec) argon_opt_cell_ks.inp -0.1951723599 OK ( 5.24 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.46 sec) Si_tersoff.inp -4.927865245 OK ( 2.29 sec) nptf_ortho.inp -1.680093648 OK ( 1.43 sec) nptf_ortho_screen.inp -1.680870798 OK ( 1.43 sec) bonded-1.inp 0.00163326996 OK ( 0.57 sec) bonded-2.inp -0.3217066708 OK ( 0.58 sec) ch4legendre.inp 0.0003377303299 OK ( 0.24 sec) bonded-3.inp 0.00168535489 OK ( 0.57 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-12 (30 of 204) done in 108.01 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/SE/regtest-3-2 H2_check.inp -0.0371156628 OK ( 0.26 sec) O2.inp -23.35034419 OK ( 4.77 sec) H2O-3.inp -23.37414918 OK ( 10.50 sec) N3-rp_colvar.inp -270.2156344 OK ( 21.15 sec) Periclase.inp -44.9984819 OK ( 4.31 sec) Periclase_2.inp -42.82308226 OK ( 10.43 sec) H2O-MNDO-KDSOd.inp -351.3790806 OK ( 3.38 sec) LM-KSDO.inp -5270.281693 OK ( 9.78 sec) LM-KSDO-D.inp -5270.377102 OK ( 15.06 sec) SiO2.inp -2190.754858 OK ( 25.10 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/SE/regtest-3-2 (31 of 204) done in 104.74 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Pimd/regtest-2 water-micro-helium.inp 0.001071348962 OK ( 37.80 sec) water-micro-helium-therminit.inp 0.001071374994 OK ( 36.51 sec) w512_pint_nose.inp 9.578071153 OK ( 6.71 sec) w512_pint_gle.inp -3.5646497 OK ( 7.08 sec) w512_pint_pile.inp 3.107998057 OK ( 10.57 sec) w512_pint_piglet.inp 218.9911465 OK ( 37.90 sec) w512_pint_qtb_fp0.inp 3.109715263 OK ( 11.96 sec) w512_pint_qtb_fp1.inp 3.110270402 OK ( 12.47 sec) w512_pint_qtb_fp1-1.restart 3.15487592 OK ( 13.53 sec) centroid_velocity_init.inp 0.3299975199 OK ( 1.33 sec) he32_density.inp -2.141557593e-05 OK ( 12.60 sec) he32_only_worm.inp 0.0003284803258 OK ( 21.78 sec) he32_only_worm_restart.inp 0.0003105689382 OK ( 21.08 sec) water-in-helium-worm.inp -0.0004243530344 OK ( 22.33 sec) water-in-helium-striding.inp 0.09214963489 OK ( 22.94 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Pimd/regtest-2 (32 of 204) done in 276.61 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-almo-strong atomic-water.inp -33.93945472 OK ( 68.77 sec) bn.inp -50.59995923 OK ( 145.59 sec) BNH2-sheet.inp -13.64184838 OK ( 48.92 sec) FH-chain.strong.inp -98.6388508 OK ( 15.01 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-almo-strong (33 of 204) done in 278.30 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-pao-1 H2_ref.inp -1.160920967 OK ( 4.20 sec) H2_pao_exp.inp -1.16092089 OK ( 21.44 sec) H2_pao_fock.inp -1.160920879 OK ( 19.14 sec) H2_pao_rotinv.inp -1.160920882 OK ( 9.49 sec) H2_pao_gth.inp -1.160920854 OK ( 14.84 sec) H2_pao_equi.inp -1.16092089 OK ( 21.50 sec) H2_pao_MD.inp -1.160856221 OK ( 16.20 sec) H2_pao_exp_checkgrad.inp - OK ( 4.12 sec) H2_pao_fock_checkgrad.inp - OK ( 5.81 sec) H2_pao_rotinv_checkgrad.inp - OK ( 4.52 sec) H2_pao_gth_checkgrad.inp - OK ( 9.26 sec) H2_pao_equi_checkgrad.inp - OK ( 4.41 sec) H2_pao_fock_checkforces.inp - OK ( 15.53 sec) H2_pao_rotinv_checkforces.inp - OK ( 14.85 sec) H2O_hybrid_ML.inp -17.18737892 OK ( 6.31 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-pao-1 (34 of 204) done in 171.62 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.623765 OK ( 4.84 sec) ZrF2-PM6.inp -986.0593459 OK ( 0.96 sec) Hg_cat.inp -17.608732 OK ( 0.40 sec) Hg_dicat.inp 679.8632992 OK ( 0.27 sec) Hg_dicat2.inp 679.8632992 OK ( 0.28 sec) Hg_dicat3.inp 679.8632992 OK ( 0.28 sec) Fe2.inp -841.181107 OK ( 0.50 sec) FeC.inp -545.0581636 OK ( 0.51 sec) FeH_1cat.inp -427.8308881 OK ( 0.56 sec) FeH_7cat.inp -144.3256927 OK ( 0.49 sec) FeH_8cat.inp -46.77363825 OK ( 0.52 sec) FeH_9cat.inp 11798.83944 OK ( 0.27 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33142 OK ( 4.62 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.623765 OK ( 4.86 sec) CH3Cl2.inp -675.2459016 OK ( 1.81 sec) c2h5cl.inp -567.9566287 OK ( 13.70 sec) sio2.inp -655.2614716 OK ( 4.56 sec) stp1.inp -1789.847133 OK ( 0.45 sec) stp2.inp -1866.81 OK ( 0.54 sec) stp3.inp -1830.577374 OK ( 0.54 sec) stp4.inp -1855.59206 OK ( 0.48 sec) stp6.inp -1789.847133 OK ( 0.44 sec) scan_zn_1w_cp2k.inp -282.3112995 OK ( 2.64 sec) zn_1w_debug.inp -329.2945494 OK ( 12.81 sec) H2O-32.inp -10178.11028 OK ( 11.57 sec) O2-UKS-MNDO-relax_multip.inp -641.5977811 OK ( 0.60 sec) 2h2o_disp1.inp -649.0517455 OK ( 0.37 sec) 2h2o_disp2.inp -649.0517455 OK ( 0.40 sec) 2h2o_disp3.inp -649.1404769 OK ( 0.67 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/SE/regtest-2-2 (35 of 204) done in 70.95 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-loc_powf run.inp 94.87436555 OK ( 304.95 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-loc_powf (36 of 204) done in 304.95 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 681.057 OK ( 15.33 sec) O2-UKS-NMR-2.inp 681.472 OK ( 15.29 sec) O2-UKS-NMR-3.inp 681.339 OK ( 15.34 sec) O2-UKS-NMR-4.inp 714.19 OK ( 10.42 sec) O2-UKS-NMR-5.inp 681.472 OK ( 15.33 sec) O2-UKS-NMR-6.inp 681.472 OK ( 15.80 sec) O2-UKS-NMR-7.inp 681.529 OK ( 15.04 sec) O2-UKS-NMR-8.inp 681.472 OK ( 16.02 sec) O2-UKS-NMR-9.inp 681.339 OK ( 15.17 sec) O2-UKS-NMR-10.inp 681.529 OK ( 15.60 sec) O2-UKS-NMR-11.inp 681.472 OK ( 15.41 sec) O2-UKS-NMR-12.inp 683.736 OK ( 15.40 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-nmr-uks-1 (37 of 204) done in 180.14 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 5.80 sec) H2O_pao_exp.inp -17.20270083 OK ( 13.40 sec) H2O_pao_fock.inp -17.20270081 OK ( 26.04 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 56.04 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 2.43 sec) H2O_pao_gth.inp -17.20268475 OK ( 25.55 sec) H2O_pao_equi.inp -17.20270084 OK ( 13.20 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 2.74 sec) H2O_pao_exp_cluster_sp.inp -17.20270011 OK ( 2.51 sec) H2O_pao_exp_sp.inp -17.20270093 OK ( 2.56 sec) H2O_pao_exp_cluster_MD.inp -17.20232034 OK ( 39.05 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 6.61 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 9.16 sec) H2O_pao_rotinv_hybrid.inp -17.20269407 OK ( 20.47 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 5.12 sec) H2O_pao_equi_hybrid.inp -17.20270083 OK ( 6.89 sec) H2O_ref2.inp -17.20282238 OK ( 5.69 sec) H2O_pao_rotinv_restart.inp -17.20281135 OK ( 5.61 sec) H2O_pao_check_grad.inp - OK ( 15.28 sec) H2O_pao_mixing.inp -17.20469795 OK ( 48.94 sec) H2O_pao_minimal.inp -17.14003123 OK ( 7.01 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-pao-2 (38 of 204) done in 320.11 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-debug-1 h2o_dipole.inp 0.9089276367 OK ( 40.94 sec) h2o_polar.inp 16.63476914 OK ( 37.28 sec) h2o_pdip.inp 0.9610185618 OK ( 27.15 sec) h2o_periodic.inp 13.97414407 OK ( 36.95 sec) h2o_gga.inp 16.51424715 OK ( 79.52 sec) h2o_gapw.inp 17.06084534 OK ( 48.15 sec) h2o_gapw_xc.inp 17.06560589 OK ( 56.79 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-debug-1 (39 of 204) done in 326.77 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/SE/regtest-2-1 H2O-MNDO.inp -351.4106285 OK ( 0.27 sec) c2h4.inp -311.7837339 OK ( 0.28 sec) ch2o.inp -475.5869878 OK ( 0.32 sec) ch4.inp -180.0547149 OK ( 0.27 sec) ch4-restart.inp -180.0547149 OK ( 0.24 sec) h2o.inp -348.5620132 OK ( 0.43 sec) h2o_lsd.inp -348.5620132 OK ( 0.57 sec) h2op.inp -325.3545797 OK ( 0.35 sec) hcn.inp -346.4968612 OK ( 0.28 sec) hf.inp -499.9850666 OK ( 0.48 sec) nh4.inp -256.9896545 OK ( 0.37 sec) st.inp -2068.332961 OK ( 1.25 sec) ch4-ot.inp -180.0538543 OK ( 0.58 sec) h2o_lsd-ot.inp -348.5620131 OK ( 6.66 sec) O-ROKS.inp -316.09952 OK ( 0.27 sec) O2-ROKS.inp -641.5694794 OK ( 0.61 sec) NO2-ROKS.inp -746.4119576 OK ( 0.59 sec) hf_z.inp -499.2811363 OK ( 0.57 sec) h2o_meta.inp -12.75886154 OK ( 3.53 sec) H2O-PDDG.inp -327.8774772 OK ( 0.28 sec) b2h6_pm6.inp -191.2693215 OK ( 0.52 sec) ch2o_pm6.inp -440.2305129 OK ( 0.44 sec) hcn_pm6.inp -314.5286831 OK ( 0.45 sec) md.inp -233.396761 OK ( 7.21 sec) O2-ROKS-PM6.inp -580.1458878 OK ( 0.67 sec) hcl.inp -279.2212295 OK ( 5.70 sec) hcl_ot.inp -279.2247195 OK ( 18.24 sec) hcl_z.inp -279.2140302 OK ( 6.26 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/SE/regtest-2-1 (40 of 204) done in 57.72 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/DFTB/regtest-scc-2 base1.inp -4.08611633 OK ( 1.71 sec) base2.inp -4.086116302 OK ( 7.65 sec) base3.inp -4.085197156 OK ( 12.08 sec) str1.inp -4.086129009 OK ( 28.92 sec) str2.inp -32.67544574 OK ( 149.74 sec) str3.inp -4.085215506 OK ( 141.74 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/DFTB/regtest-scc-2 (41 of 204) done in 341.84 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-plus_u H2O-rks-diag.inp 0.008103881426 OK ( 8.55 sec) H2O-rks-otcg.inp 0.008104246197 OK ( 10.75 sec) H2O-uks-diag.inp 0.007082609769 OK ( 10.49 sec) H2O-uks-otcg.inp 0.007082567451 OK ( 15.02 sec) H2O-rks-diag-mulliken.inp 0.0401646103 OK ( 9.78 sec) H2O-rks-otcg-mulliken.inp 0.04016161491 OK ( 15.25 sec) H2O-uks-diag-mulliken.inp 0.04340509184 OK ( 12.02 sec) H2O-uks-otcg-mulliken.inp 0.04340807378 OK ( 19.39 sec) H2O-rks-diag-lowdin.inp 0.07674874415 OK ( 4.02 sec) H2O-rks-otcg-lowdin.inp 0.07674870925 OK ( 0.91 sec) H2O-uks-diag-lowdin.inp 0.08364867485 OK ( 5.74 sec) H2O-uks-otcg-lowdin.inp 0.08365011953 OK ( 5.38 sec) H2O-rks-u_ramping.inp 0.04016157904 OK ( 24.97 sec) H2O-uks-u_ramping.inp 0.04016672561 OK ( 43.97 sec) H2O-rks-u_ramping_reset.inp 0.04016030367 OK ( 35.50 sec) H2O-uks-u_ramping_reset.inp 0.04016518519 OK ( 58.40 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-plus_u (42 of 204) done in 280.16 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580811 OK ( 7.98 sec) He2-cdft-diag-1.inp -4.526329437 OK ( 9.52 sec) He2-cdft-diag-2.inp -4.526329531 OK ( 9.55 sec) He2-mixed-cdft-diag-1.inp 444.4931577 OK ( 3.38 sec) He2-mixed-cdft-diag-2.inp 0.1208649337 OK ( 3.36 sec) He2-mixed-cdft-diag-3.inp 444.4934713 OK ( 2.90 sec) He2-mixed-cdft-diag-5.inp 444.4934713 OK ( 3.07 sec) He2-mixed-cdft-diag-6.inp 34.27331399 OK ( 2.91 sec) He2-mixed-cdft-diag-7.inp 535.8698733 OK ( 3.28 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112 OK ( 8.26 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417 OK ( 8.27 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790151 OK ( 3.48 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821225 OK ( 63.83 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335 OK ( 58.25 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075 OK ( 73.40 sec) He2-cdft-alphabeta-diag-md-4.inp -4.04476455 OK ( 67.83 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537 OK ( 33.80 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-cdft-diag (43 of 204) done in 363.08 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/SE/regtest water_3.inp -12.77734717 OK ( 0.97 sec) mol.inp -71.38319575 OK ( 35.39 sec) h2_dbg_0.inp -0.007521270062 OK ( 0.68 sec) h2_dbg_1.inp 0.07449104436 OK ( 0.70 sec) h2_dbg_-2_2.inp -316.5142764 OK ( 0.32 sec) h2_dbg_-2.inp -14.74473538 OK ( 0.34 sec) water_3_fdbg.inp -348.9415046 OK ( 2.81 sec) water_3_fdbg_inv.inp -352.1282891 OK ( 2.71 sec) water_3_full.inp -12.81907199 OK ( 1.36 sec) water_3_full_num.inp -12.81907197 OK ( 1.40 sec) water_3_NOwalls.inp -12.79070273 OK ( 6.04 sec) water_3_walls.inp -12.77641355 OK ( 5.98 sec) water_3_walls_q.inp -12.78669775 OK ( 6.08 sec) zwitt.inp -33.63388758 OK ( 5.35 sec) mol_CSVR_gen1.inp -37.69049291 OK ( 13.56 sec) mol_CSVR_gen2.inp -37.67509074 OK ( 12.83 sec) mol_CSVR_gen3.inp -37.7007452 OK ( 13.02 sec) mol_sph_cut.inp -70.70969683 OK ( 17.50 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/SE/regtest (44 of 204) done in 127.04 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 6.10 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 6.60 sec) uo2_shell_nvt.inp -118.4916179 OK ( 6.79 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 9.79 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 9.81 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 7.05 sec) uo2_shell_npti.inp -118.4799803 OK ( 7.20 sec) uo2_shell_npt300.inp -118.4805435 OK ( 6.97 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 0.41 sec) uo2_nvt-1.inp -14.81870643 OK ( 0.80 sec) uo2_nvt.inp -14.81239534 OK ( 0.78 sec) uo2_nvt_0.inp -0.400382176 OK ( 3.25 sec) uo2_nvt_1.inp -7.090952132 OK ( 0.57 sec) uo2_nvt_2.inp -7.086975166 OK ( 3.24 sec) uo2_nvt_3.inp -7.079331274 OK ( 3.16 sec) uo2_nvt_4.inp -7.083256549 OK ( 3.21 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 6.78 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 6.81 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 6.79 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 6.58 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 6.75 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 6.85 sec) uo2_shell_nve_shnose.inp -118.4865997 OK ( 10.93 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 6.55 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 6.51 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 6.49 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 6.53 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 6.51 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 7.00 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 7.12 sec) uo2_shell_npe_2res.inp -118.4476114 OK ( 7.15 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 6.89 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 6.79 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 6.67 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 7.21 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 15.43 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 15.42 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 16.44 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 16.92 sec) uo2_shell_nve_dsc.inp -117.6743976 OK ( 13.11 sec) uo2_shell_npt_dsc.inp -118.0682365 OK ( 30.04 sec) uo2_shell_nve_zbl.inp -118.4823043 OK ( 11.33 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 11.24 sec) UO2-4x4x4-core-forces.inp - OK ( 2.81 sec) UO2-4x4x4-core-shell-debug.inp 1.3573059e-05 OK ( 5.15 sec) UO2-4x4x4-shell-forces.inp - OK ( 2.90 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 3.06 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.69 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 0.90 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 0.65 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 0.66 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 0.75 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 0.75 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 0.77 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-7-1 (45 of 204) done in 357.67 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gpw-3 H+.inp 0.01842623371 OK ( 2.42 sec) H+.TI.inp 0.01842623371 OK ( 2.24 sec) He2H-.inp -0.6421958419 OK ( 1.60 sec) H+-bloechl.inp 0.01842328533 OK ( 1.60 sec) He2H-bloechl-md.inp -0.5385580772 OK ( 3.39 sec) He2H-bloechl.inp -0.3399844872 OK ( 1.62 sec) H2O-bloechl.inp -17.15579834 OK ( 11.03 sec) H2O-bloechl-Spl.inp -17.15578543 OK ( 11.27 sec) H2O-bloechl-restraint.inp -17.14839328 OK ( 13.77 sec) CN.inp 0.751382 OK ( 2.15 sec) rsgrid-dist-1.inp -1.71460241 OK ( 18.61 sec) 2H2O_bsse.inp -0.000221 OK ( 4.53 sec) 2H2O_bsse_r.inp -0.000221 OK ( 3.11 sec) 3H2O_bsse.inp -1.271011 OK ( 4.47 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 4.44 sec) OH-H2O-bsse.inp -0.112213 OK ( 19.17 sec) H2O-langevin-1.inp -17.14549194 OK ( 4.17 sec) H2O-langevin-2.inp -17.14566019 OK ( 2.88 sec) H2O-ref-1.inp -17.14023455 OK ( 9.80 sec) H2O-ref-2.inp -17.14023456 OK ( 3.47 sec) H2O-ata.inp -17.14619645 OK ( 3.72 sec) CN-lowdin.inp 1 OK ( 2.08 sec) H-ROKS.inp -0.4743734409 OK ( 2.31 sec) N-ROKS.inp -9.728618982 OK ( 2.73 sec) O2-ROKS.inp -31.8628925 OK ( 10.31 sec) H+solv1.inp -0.1046040392 OK ( 9.42 sec) H2O-solv.inp -14.76967242 OK ( 8.62 sec) H2O-solv2.inp -14.76967242 OK ( 8.67 sec) H2O-xc_none.inp -13.34544294 OK ( 7.20 sec) dynamics.inp -15.53408184 OK ( 1.52 sec) CH3OH.inp - OK ( 1.82 sec) rsgrid-dist-2.inp -17.15330029 OK ( 7.15 sec) rsgrid-dist-3.inp -16.47649111 OK ( 5.34 sec) dynamics-2.inp -17.19699428 OK ( 10.92 sec) ghost_overlap.inp -17.10554013 OK ( 6.25 sec) ghost_overlap_vdw.inp -17.1056153 OK ( 6.18 sec) NO2-mulliken.inp 1 OK ( 14.40 sec) NO2-lowdin.inp 1 OK ( 14.10 sec) O2-UKS-GPW-relax_multip.inp -31.8650921 OK ( 2.65 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069 OK ( 20.64 sec) O2-UKS-OTdiag-relax_multip.inp -31.8650921 OK ( 20.75 sec) CeO2.inp -53.63329866 OK ( 27.30 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gpw-3 (46 of 204) done in 319.77 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-15 metadyn1.inp -0.004656729457 OK ( 0.60 sec) metadyn2.inp -0.001467269462 OK ( 0.58 sec) metadyn3.inp -0.004655413968 OK ( 0.64 sec) metadyn4.inp -0.004664340983 OK ( 0.63 sec) metadyn5.inp 0.002608156579 OK ( 0.63 sec) metadyn6.inp -0.0001905990685 OK ( 0.62 sec) metadyn7.inp -0.0003393490556 OK ( 0.75 sec) metadyn8.inp 0.009809400932 OK ( 0.66 sec) fixed_points.inp 17.20019987 OK ( 0.26 sec) mtd_test0.inp -0.007528444529 OK ( 7.75 sec) mtd_test0_hill.inp -0.008277939535 OK ( 8.06 sec) mtd_test0_cuthill.inp -0.008761486351 OK ( 7.84 sec) mtd_test0_hillslow.inp -0.009752719333 OK ( 8.23 sec) mtd_test0_cuthillslow.inp -0.009807947449 OK ( 8.28 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-15 (47 of 204) done in 45.55 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-nmr-6 ch4-gapw-1.inp 332.896 OK ( 6.14 sec) ch4-gapw-2.inp 333.015 OK ( 4.98 sec) ch4-gapw-3.inp 333.051 OK ( 6.38 sec) ch4-gapw-4.inp 333.493 OK ( 6.10 sec) ch4-gapw-5.inp 290.901 OK ( 6.68 sec) no-gapw-1.inp 1586.44 OK ( 10.62 sec) no-gapw-2.inp 13170.6 OK ( 7.52 sec) no-gapw-3.inp 13191.1 OK ( 8.00 sec) no-gapw-4.inp 333.318 OK ( 9.91 sec) no-gapw-5.inp 16350.1 OK ( 5.41 sec) ch4-gapw-1-distributed.inp 332.896 OK ( 5.92 sec) ch4-gapw-1-replicated.inp 332.896 OK ( 5.84 sec) no-gapw-1-distributed.inp 1586.56 OK ( 10.82 sec) no-gapw-1-replicated.inp 1586.56 OK ( 10.91 sec) w2_qmmm-1.inp 229.358 OK ( 5.25 sec) w2_qmmm-2.inp 230.058 OK ( 5.18 sec) w2_qmmm-3.inp 230.14 OK ( 4.34 sec) ch4-gapw-gpw-1.inp 163.314 OK ( 3.71 sec) no-gapw-gpw-1.inp 1618.59 OK ( 3.92 sec) h2-gapw-1.inp 23.6339 OK ( 1.29 sec) ch3m-gapw-1.inp 424.976 OK ( 13.78 sec) ch3p-gapw-1.inp 692.084 OK ( 14.38 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-nmr-6 (48 of 204) done in 157.07 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Pimd/regtest-1 h2o_pint_fist_nose.inp 0.01072113287 OK ( 0.46 sec) h2o_pint_fist_nose_restart.inp 0.01072368584 OK ( 0.72 sec) h2o_pint_qs_nve.inp -17.13740405 OK ( 52.35 sec) h2o_pint_qs_nose.inp -17.12953708 OK ( 51.96 sec) h2o_pint_qs_nose_restart.inp -17.12953688 OK ( 50.99 sec) h2o_pint_exact_harm.inp 0.00285427771 OK ( 0.49 sec) h2o_pint_rpmd.inp 0.01150348773 OK ( 0.48 sec) h2o_pint_constraints_nose.inp 0.009752748812 OK ( 0.51 sec) h2o_pint_constraints_exact.inp 0.002812781208 OK ( 0.50 sec) h2o_pint_beadwise_constraints_exact.inp 0.002656664555 OK ( 0.49 sec) he32_only.inp -2.141557593e-05 OK ( 46.89 sec) he32_only_restart.inp -1.437723666e-05 OK ( 58.15 sec) water-in-helium.inp 0.001071754682 OK ( 45.81 sec) water-in-helium-restart.inp 0.001071612015 OK ( 55.32 sec) water-in-helium-lastforce.inp 0.001070816683 OK ( 43.71 sec) h2o_cmd_nose.inp 0.02504992648 OK ( 4.43 sec) h2o_cmd_pile.inp 0.006724687766 OK ( 4.29 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Pimd/regtest-1 (49 of 204) done in 417.56 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-opt geo_opt_bfgs.inp -35.28242207 OK ( 1.30 sec) geo_opt_cg_2pnt.inp -35.28242212 OK ( 1.32 sec) geo_opt_cg_fit.inp -35.28242213 OK ( 2.91 sec) geo_opt_cg_gold.inp -35.28242213 OK ( 2.84 sec) geo_opt_lbfgs.inp -35.28242213 OK ( 1.03 sec) cell_opt_direct_bfgs.inp -35.64408421 OK ( 2.10 sec) cell_opt_direct_cg_2pnt.inp -35.64408421 OK ( 2.79 sec) cell_opt_direct_cg_gold.inp -35.6440842 OK ( 7.45 sec) cell_opt_direct_lbfgs.inp -35.6440842 OK ( 1.47 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.64408417 OK ( 6.19 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.64408415 OK ( 5.06 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.6440842 OK ( 12.00 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.6440842 OK ( 8.54 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.64408418 OK ( 3.83 sec) cs_geo_opt_bfgs.inp -34.16577569 OK ( 1.20 sec) cs_geo_opt_cg_2pnt.inp -34.16577586 OK ( 1.60 sec) cs_geo_opt_cg_fit.inp -34.16577584 OK ( 4.21 sec) cs_geo_opt_cg_gold.inp -34.16577584 OK ( 3.99 sec) cs_geo_opt_lbfgs.inp -34.16577567 OK ( 0.83 sec) cs_cell_opt_direct_bfgs.inp -34.18739587 OK ( 1.56 sec) cs_cell_opt_direct_cg_2pnt.inp -34.18739587 OK ( 2.14 sec) cs_cell_opt_direct_cg_gold.inp -34.18739587 OK ( 8.56 sec) cs_cell_opt_direct_lbfgs.inp -34.18739587 OK ( 1.05 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.18739492 OK ( 3.21 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.1873957 OK ( 2.87 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.18739586 OK ( 5.91 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.18739587 OK ( 4.81 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.18739583 OK ( 3.58 sec) mc_cs_geo_opt_lbfgs.inp -136.6631049 OK ( 1.14 sec) cell_sym_cubic.inp -129.1224791 OK ( 4.53 sec) cell_sym_hexagonal.inp -129.0520653 OK ( 5.54 sec) cell_sym_monoclinic.inp -129.2863703 OK ( 5.19 sec) cell_sym_monoclinic_gamma_ab.inp -129.2369267 OK ( 4.83 sec) cell_sym_none.inp -129.2863703 OK ( 5.07 sec) cell_sym_orthorhombic.inp -129.2863695 OK ( 4.54 sec) cell_sym_rhombohedral.inp -129.0343711 OK ( 4.01 sec) cell_sym_tetragonal_ab.inp -129.2369245 OK ( 4.58 sec) cell_sym_tetragonal_ac.inp -129.2219513 OK ( 4.35 sec) cell_sym_tetragonal_bc.inp -129.1231861 OK ( 4.19 sec) cell_sym_tetragonal.inp -129.2369245 OK ( 4.68 sec) cell_sym_triclinic.inp -129.2863703 OK ( 5.18 sec) cell_opt_constraint_none.inp -1210.562919 OK ( 4.63 sec) cell_opt_constraint_xy.inp -1210.460826 OK ( 5.40 sec) cell_opt_constraint_z.inp -1210.524637 OK ( 4.69 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-opt (50 of 204) done in 176.90 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/SE/regtest H2O-MNDO.inp -351.4106285 OK ( 0.34 sec) c2h4.inp -311.7837339 OK ( 0.32 sec) ch2o.inp -475.5869878 OK ( 0.50 sec) ch4.inp -180.0547149 OK ( 0.30 sec) ch4-restart.inp -180.0547149 OK ( 0.28 sec) h2o.inp -348.5620132 OK ( 0.46 sec) h2o_lsd.inp -348.5620132 OK ( 0.58 sec) h2op.inp -325.3545797 OK ( 0.32 sec) hcn.inp -346.4968612 OK ( 0.29 sec) hf.inp -499.9850666 OK ( 0.44 sec) nh4.inp -256.9896545 OK ( 0.37 sec) st.inp -2068.332961 OK ( 1.33 sec) ch4-ot.inp -180.0538543 OK ( 0.54 sec) h2o_lsd-ot.inp -348.5620131 OK ( 6.45 sec) O-ROKS.inp -316.09952 OK ( 0.25 sec) O2-ROKS.inp -641.5694794 OK ( 0.60 sec) NO2-ROKS.inp -746.4119575 OK ( 0.64 sec) c2h4_rm1.inp -306.7650672 OK ( 0.30 sec) h2op_2.inp -329.2584341 OK ( 1.18 sec) h2po4.inp -2630.346133 OK ( 4.98 sec) geom.inp -5484.981154 OK ( 9.42 sec) b2h6_pm6.inp -191.2693215 OK ( 0.56 sec) ch2o_pm6.inp -440.2305129 OK ( 0.46 sec) hcn_pm6.inp -314.5286831 OK ( 0.43 sec) H2O-MNDOD.inp -351.4106285 OK ( 0.56 sec) hcl.inp -277.9825332 OK ( 0.31 sec) brcl.inp -421.7043924 OK ( 0.38 sec) sih_x.inp -96.26092844 OK ( 0.34 sec) sih_y.inp -96.26092844 OK ( 0.27 sec) tio.inp -349.2495412 OK ( 0.34 sec) tio_noheader.inp -349.2495412 OK ( 0.36 sec) H2O-MNDO-si.inp -351.4106285 OK ( 0.28 sec) H2O-MNDO-si-nc.inp -351.4106285 OK ( 0.28 sec) h2o_gks.inp -312.5023836 OK ( 0.27 sec) h2o_gks_p.inp -312.5025523 OK ( 1.93 sec) h2o_gks_e.inp -312.2850627 OK ( 2.77 sec) ice-ewald-mol.inp -2502.02062 OK ( 1.93 sec) ice-ewald-nomol.inp -2502.02062 OK ( 1.92 sec) ice-ewald-r_cut.inp -2502.018523 OK ( 1.86 sec) dimer_atprop.inp -697.0821151 OK ( 1.46 sec) h2o_vib.inp 1922.90893 OK ( 4.83 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/SE/regtest (51 of 204) done in 51.41 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/QS/regtest-1 Ar-qmmm.inp -5.238772053 OK ( 1.18 sec) H2O-qmmm-gauss-1.inp -16.70851092 OK ( 19.64 sec) H2O-qmmm-gauss-2.inp -16.8618885 OK ( 2.81 sec) H2O-qmmm-gauss-3.inp -16.83342021 OK ( 3.50 sec) H2O-qmmm-gauss-4.inp -16.82015049 OK ( 7.00 sec) H2O-qmmm-gauss-5.inp -16.8618885 OK ( 2.85 sec) H2O-qmmm-gauss-6.inp -16.78375982 OK ( 2.80 sec) H2O-qmmm-gauss-7.inp -16.8989648 OK ( 2.73 sec) H2O-qmmm-gauss-8.inp -16.87501328 OK ( 2.75 sec) H2O-qmmm-gauss-9.inp -16.69361999 OK ( 2.31 sec) H2O-qmmm-gauss-10.inp -16.76034008 OK ( 2.14 sec) H2O-qmmm-gauss-11.inp -16.59777214 OK ( 3.91 sec) H2O-qmmm-gauss-12.inp -16.85836829 OK ( 2.77 sec) H2O-qmmm-gauss-13.inp -16.67363982 OK ( 6.47 sec) H2O-qmmm-none-1.inp -16.89848143 OK ( 5.02 sec) H2O-qmmm-gauss-14.inp -17.18084344 OK ( 12.88 sec) H2O-qmmm-gauss-15.inp -17.15910596 OK ( 2.99 sec) H2O-qmmm-gauss-16.inp -17.18081304 OK ( 5.80 sec) H2O-qmmm-gauss-17.inp -17.18082639 OK ( 4.95 sec) H2O-qmmm-gauss-18.inp -17.43281064 OK ( 8.22 sec) H2O-qmmm-gauss-19.inp -17.43281064 OK ( 9.52 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414 OK ( 78.00 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.1955262 OK ( 110.80 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/QS/regtest-1 (52 of 204) done in 301.04 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ot C2H4-init.inp -12.67942274 OK ( 1.97 sec) C2H4.inp -13.40449179 OK ( 9.10 sec) He2_ddapc_constraint.inp -5.124097176 OK ( 8.92 sec) He2_ddapc_constraint-2.inp -45.9389243 OK ( 8.86 sec) He2_ddapc_constraint-3.inp -6.837364081 OK ( 12.86 sec) He2_none.inp -5.143076556 OK ( 4.66 sec) He2_none_full_all.inp -5.146334194 OK ( 9.86 sec) He2_none_full_single.inp -5.146352965 OK ( 9.80 sec) He2_none_full_inverse.inp -5.146353214 OK ( 10.10 sec) He2_lumos.inp - OK ( 15.46 sec) H2O-geo-ot-evals.inp -16.7977986 OK ( 4.78 sec) H2O-geo-ot-mols.inp -33.56384349 OK ( 9.68 sec) H2O-geo-ot-pdos.inp -17.11010057 OK ( 16.84 sec) H2O-geo-pdos.inp -17.11090886 OK ( 16.80 sec) H2O-geo-pdos_comp.inp -17.11090886 OK ( 20.41 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057 OK ( 20.23 sec) H2O-geo-pdos_comp_list.inp -17.11090886 OK ( 19.12 sec) H2O-geo-ot-lumo-all.inp -17.08951227 OK ( 11.22 sec) sic_ddapc_rt.inp -13.49756236 OK ( 5.29 sec) He2_ddapc_constraint-4.inp -5.113069845 OK ( 9.01 sec) H2-BECKE-MD.inp -1.223433532 OK ( 75.40 sec) H2-diffBECKE-ET_coupling.inp -1.242579463 OK ( 34.14 sec) sic_energy.inp -16.68885651 OK ( 2.84 sec) C2H4-elf.inp -13.40989428 OK ( 7.70 sec) He_a_xyz.inp -2.798929716 OK ( 0.73 sec) He_a_xz.inp -2.798924187 OK ( 0.74 sec) He_a_yz.inp -2.798924187 OK ( 0.76 sec) He_a_xy.inp -2.798924187 OK ( 0.75 sec) He_a_x.inp -2.798929886 OK ( 0.77 sec) He_a_y.inp -2.798929886 OK ( 0.76 sec) He_a_z.inp -2.798929886 OK ( 0.77 sec) H2O-geo-dos-1.inp -17.11090886 OK ( 17.45 sec) H2O-geo-dos-2.inp -17.11090886 OK ( 17.43 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ot (53 of 204) done in 385.23 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.04511253985 OK ( 3.96 sec) multipole_dip_qu.dbg_f_real.inp 0.04511287382 OK ( 21.12 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929 OK ( 8.41 sec) multipole_dipole.dbg_f.inp -0.3863523169 OK ( 3.72 sec) multipole_dipole.dbg_f_real.inp -0.3863519829 OK ( 1.98 sec) multipole_dipole.dbg_f_rec.inp -0.3875468693 OK ( 6.64 sec) multipole_quadrupole.dbg_f.inp -0.9649256212 OK ( 7.22 sec) multipole_quadrupole.dbg_f_real.inp -0.9649256212 OK ( 19.77 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475286 OK ( 13.17 sec) deca_ala_avg2.inp -1.046403931 OK ( 1.23 sec) deca_ala_noavg.inp -1.036150905 OK ( 0.83 sec) multipole_ch_dip.dbg_st.inp 1.3961e-08 OK ( 4.44 sec) multipole_ch_dip_qu.dbg_st.inp 3.6251e-08 OK ( 4.59 sec) multipole_ch_qu.dbg_st.inp 5.1381e-08 OK ( 4.37 sec) multipole_charge.dbg_st.inp 1.737e-09 OK ( 0.83 sec) multipole_dip_qu.dbg_st.inp 3.2577e-08 OK ( 4.64 sec) multipole_dipole.dbg_st.inp 1.0659e-08 OK ( 4.87 sec) multipole_quadrupole.dbg_st.inp 5.7912e-08 OK ( 8.77 sec) water_charge_no_array.inp -0.0003964367484 OK ( 1.96 sec) water_charge_array.inp -0.0003964367484 OK ( 1.95 sec) water_charge_no_array_ewald.inp -0.0003964974328 OK ( 1.19 sec) water_charge_array_ewald.inp -0.0003964974328 OK ( 1.31 sec) water_charge_no_array_pme.inp -0.0003964366851 OK ( 3.39 sec) water_charge_array_pme.inp -0.0003964366851 OK ( 3.55 sec) argon_atprop.inp -0.2112299639 OK ( 2.36 sec) water_atprop_spme.inp 0.003747604587 OK ( 4.16 sec) water_atprop_pme.inp 0.003755557608 OK ( 15.04 sec) water_atprop_ewald.inp 0.003756647045 OK ( 2.12 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-1-4 (54 of 204) done in 157.58 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/SE/regtest-3-4 SiO2_lr_quad.inp -80.52738667 OK ( 17.34 sec) Al2O3.inp -202.4557038 OK ( 13.42 sec) gly_noangvel.inp -49.65419017 OK ( 4.58 sec) Co_complex.inp -134.129934 OK ( 3.47 sec) N3_rp_md.inp -270.16556 OK ( 25.25 sec) N3_dp_md.inp -270.1656937 OK ( 26.02 sec) N3_rp_dp_md.inp -270.165613 OK ( 26.28 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/SE/regtest-3-4 (55 of 204) done in 116.35 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-pod helium-pbe-3A.inp -5.073245962 OK ( 59.07 sec) helium-pbe-4A.inp -5.080595413 OK ( 76.26 sec) helium-pbe-5A.inp -5.082976664 OK ( 42.11 sec) ethylene-pbe-4A.inp -26.56120429 OK ( 70.28 sec) furane-pbe-4A.inp -80.83277823 OK ( 194.50 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-pod (56 of 204) done in 442.22 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324627 OK ( 143.94 sec) H2O_mixed_periodic_planar.inp -17.23057684 OK ( 142.89 sec) H2O_spatial_rho_dep_dielec.inp -17.2244645 OK ( 82.30 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ps-implicit-2-2 (57 of 204) done in 369.13 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066 OK ( 14.99 sec) H2_dist_0.9_pao.inp -1.15369683 OK ( 16.20 sec) H2_dist_1.2_pao.inp -1.105593016 OK ( 12.98 sec) H2_dist_0.9_GP.inp -1.153605591 OK ( 2.54 sec) H2_dist_0.9_NN.inp -1.153602374 OK ( 5.03 sec) H2_dist_0.9_LAZY.inp -1.153510619 OK ( 2.67 sec) H2_GP_pot_checkforces.inp - OK ( 19.70 sec) H2_GP_overlap_checkforces.inp - OK ( 18.89 sec) H2_GP_r12_checkforces.inp - OK ( 21.27 sec) H2_LAZY_checkforces.inp - OK ( 20.67 sec) H2_NN_r12_checkforces.inp - OK ( 19.29 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-pao-4 (58 of 204) done in 154.23 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-nmr-4 he-gapw-1.inp 100.307 OK ( 2.79 sec) h2o-gapw-1.inp 458.213 OK ( 8.49 sec) ch4-gapw-1.inp 332.896 OK ( 6.17 sec) o2-gapw-uks-1.inp 754.575 OK ( 18.48 sec) he-gapw-no-soft-1.inp 8.07283e-07 OK ( 2.50 sec) c2h2_list-1.inp 287.924 OK ( 11.75 sec) no_list-1.inp 539.191 OK ( 11.31 sec) h2o-no2-selected-states-1.inp 431.547 OK ( 13.44 sec) h2o-no2-selected-states-2.inp 323.211 OK ( 15.56 sec) w2_3-selected-states-1.inp 364.094 OK ( 8.32 sec) w2_3-selected-states-2.inp 1698.09 OK ( 7.06 sec) ch4-gapw-restart-1.inp 332.896 OK ( 6.26 sec) o2-gapw-uks-restart-1.inp 754.575 OK ( 18.89 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-nmr-4 (59 of 204) done in 131.01 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-pol H2O-dimer-dangchang.inp -0.007071494644 OK ( 0.41 sec) H2OandI-dangchang.inp -2.649722647 OK ( 66.28 sec) deca_cg.inp -0.7108721183 OK ( 1.71 sec) deca_sc.inp -0.2527794713 OK ( 3.24 sec) ethanol_cg.inp -0.09237742877 OK ( 0.37 sec) ethanol_sc.inp -0.09237742877 OK ( 0.55 sec) nacl_cg.inp -160.3038542 OK ( 6.59 sec) nacl_sc.inp -160.3038542 OK ( 16.04 sec) quartz_cg.inp 11.09106256 OK ( 30.39 sec) quartz_sc.inp 11.09106257 OK ( 28.41 sec) flibe.inp -1.175120404 OK ( 0.51 sec) fli_small1.inp 1.310083444 OK ( 0.28 sec) fli_small2.inp -0.280532103 OK ( 0.29 sec) fli_small3.inp -0.2042610216 OK ( 0.28 sec) KCl.inp -24.17934865 OK ( 11.92 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-pol (60 of 204) done in 167.27 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-nmr-1 H2O-NMR-1.inp 60.5916 OK ( 9.16 sec) H2O-NMR-1_rst.inp 60.5916 OK ( 8.36 sec) H2O-NMR-2.inp 60.5387 OK ( 9.32 sec) H2O-NMR-3.inp 60.4205 OK ( 8.80 sec) H2O-NMR-4.inp 75.1661 OK ( 11.03 sec) H2O-NMR-5.inp 60.5387 OK ( 8.42 sec) H2O-NMR-6.inp 60.5387 OK ( 8.53 sec) H2O-NMR-7.inp 60.5916 OK ( 8.34 sec) H2O-NMR-8.inp 60.5387 OK ( 8.68 sec) H2O-NMR-9.inp 60.4205 OK ( 8.28 sec) H2O-NMR-10.inp 60.5916 OK ( 8.38 sec) H2O-NMR-11.inp 60.5387 OK ( 8.67 sec) H2O-NMR-12.inp 60.6583 OK ( 8.25 sec) H2O-NMR-1-postene.inp 60.5916 OK ( 8.48 sec) H2O-NMR-1-postgeo.inp 64.1761 OK ( 31.37 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-nmr-1 (61 of 204) done in 154.08 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/MC/regtest MC_QS.inp -51.34794469 OK ( 18.70 sec) MC_QS_restart.inp -51.34909 OK ( 23.08 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.37 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.16 sec) GEMC_swap_box1.inp 0.558722 OK ( 3.40 sec) canonical.inp 0.55333815 OK ( 0.40 sec) canonical_bias.inp 0.38566238 OK ( 0.93 sec) virial.inp -723.498 OK ( 0.95 sec) hmc.inp -2.49775342 OK ( 38.59 sec) MC_QS_cluster.inp -123.5071437 OK ( 134.17 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/MC/regtest (62 of 204) done in 224.73 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rel h2o-1.inp -75.93975428 OK ( 23.21 sec) h2o-2.inp -75.93978939 OK ( 24.03 sec) h2o-3.inp -75.94409355 OK ( 86.11 sec) h2o-4.inp -75.95928404 OK ( 82.56 sec) h2o-5.inp -75.51398967 OK ( 75.66 sec) Hg_rel.inp -19596.66536 OK ( 209.86 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rel (63 of 204) done in 501.42 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-xc 1He_PBE.inp -2.892132545 OK ( 0.24 sec) 1He_PBEsol.inp -2.857059742 OK ( 0.23 sec) 1He_PBE0.inp -2.894541926 OK ( 0.24 sec) 1He_PBEsol0.inp -2.870771313 OK ( 0.25 sec) 3He_PBE.inp -1.898978065 OK ( 0.24 sec) 3He_PBEsol.inp -1.865368394 OK ( 0.24 sec) 3He_PBE0.inp -1.898189559 OK ( 0.24 sec) 3He_PBEsol0.inp -1.874085009 OK ( 0.24 sec) 1Ne_PBE.inp -128.8312029 OK ( 0.33 sec) 1Ne_PBEsol.inp -128.4920821 OK ( 0.26 sec) 1Ne_PBE0.inp -128.8360414 OK ( 0.26 sec) 1Ne_PBEsol0.inp -128.5969814 OK ( 0.30 sec) 1H2_PBE.inp -1.158884432 OK ( 64.87 sec) 3H2_PBE.inp -0.7952706724 OK ( 107.32 sec) 1H2_PBEsol.inp -1.140600615 OK ( 65.22 sec) 3H2_PBEsol.inp -0.7757007453 OK ( 106.79 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-xc (64 of 204) done in 347.27 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-epr-1 NO2-EPR-1.inp -0.0012817 OK ( 18.96 sec) NO2-EPR-2.inp -0.00142773 OK ( 34.41 sec) NO2-EPR-3.inp -0.00166564 OK ( 26.28 sec) NO2-EPR-keys-1.inp -0.00130768 OK ( 17.23 sec) H2Om.inp -75.90112324 OK ( 38.12 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-epr-1 (65 of 204) done in 134.99 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/SE/regtest-4 4ring1.inp -596.9932049 OK ( 2.90 sec) 4ring2.inp -596.9925372 OK ( 2.89 sec) 5ring1.inp -747.2103543 OK ( 2.91 sec) 5ring2.inp -747.2103543 OK ( 2.84 sec) 5ring3.inp -747.2096556 OK ( 2.87 sec) 6ring1.inp -896.901104 OK ( 2.85 sec) 6ring2.inp -896.9011801 OK ( 2.93 sec) 6ring3.inp -896.9005808 OK ( 3.02 sec) 6ring4.inp -896.900574 OK ( 2.92 sec) 6ring5.inp -896.9028945 OK ( 3.02 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/SE/regtest-4 (66 of 204) done in 29.15 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-6 NaCl_fe.inp 1.270033791 OK ( 4.05 sec) water_3_ddist.inp 0.01243314906 OK ( 4.13 sec) JAC_distr.inp -123.3535437 OK ( 36.61 sec) H2O-32_PME_distr.inp -0.6115441813 OK ( 1.29 sec) cf_genpot.inp -0.4377479285 OK ( 0.49 sec) Si_tersoff_rcut.inp -4.410687231 OK ( 2.97 sec) Si_tersoff.inp -4.410687231 OK ( 0.88 sec) Si_tersoff_2.inp -1.687751308 OK ( 4.23 sec) Si_tersoff_3.inp -7.597279448 OK ( 1.73 sec) C_tersoff.inp -97.15456117 OK ( 0.62 sec) SiH_tersoff.inp -3.433439655 OK ( 0.42 sec) ethene_colv1_g.inp 0.006465626681 OK ( 1.34 sec) ethene_colv2_g.inp 0.01767438685 OK ( 1.37 sec) nh3-meta-1_g.inp 0.1103559725 OK ( 1.74 sec) water_3_ddist_g.inp 0.01243314906 OK ( 4.19 sec) water_3_dist_g.inp -0.000146090953 OK ( 4.10 sec) water_3_dist_centers.inp 0.0001236953569 OK ( 4.11 sec) water_3_dist_centers2.inp 0.00111776817 OK ( 4.17 sec) water_3_dist_centers3.inp 0.00396688629 OK ( 4.16 sec) cubane_15.inp 0.1143720633 OK ( 1.92 sec) cubane_0.inp 0.1143720633 OK ( 1.96 sec) cf_genpot_debug.inp - OK ( 0.81 sec) uo2_buckmorse_nve.inp -50.76838906 OK ( 6.40 sec) water_3_dist_xyz.inp 0.0003678361904 OK ( 4.18 sec) argon_ext.inp 0.01844193736 OK ( 0.87 sec) extern_pot-test-01.inp -2.373498312 OK ( 0.29 sec) extern_pot-test-02.inp -2.373498312 OK ( 0.33 sec) extern_pot-test-03.inp -2.373498312 OK ( 0.33 sec) siepmann_sprik_top.inp -0.01384878753 OK ( 1.49 sec) siepmann_sprik_fcc.inp -0.005610226234 OK ( 1.54 sec) siepmann_sprik_OH.inp -0.07573957237 OK ( 1.67 sec) siepmann_sprik_H3O.inp -0.05598291509 OK ( 1.66 sec) siepmann_sprik_O.inp -0.05762036807 OK ( 1.72 sec) tabpot_total.inp -2.196556655 OK ( 2.26 sec) tabpot_cgo-cgo.inp 1.822518209 OK ( 1.82 sec) tabpot_cgo-res.inp -6.383543979 OK ( 1.73 sec) tabpot_res-res.inp 2.364469116 OK ( 1.84 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-6 (67 of 204) done in 115.42 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-5 JAC.inp -123.3535437 OK ( 35.01 sec) JAC_us.inp -123.3028415 OK ( 33.75 sec) JAC_gen.inp -125.3316819 OK ( 34.36 sec) arginine.inp 0.1094507244 OK ( 0.73 sec) arginine0.inp 0.1152673853 OK ( 0.63 sec) arginine_crossC.inp 0.1152673853 OK ( 0.63 sec) water_reord.inp 0.001837009433 OK ( 4.27 sec) phenobenz.inp 0.2187388483 OK ( 0.72 sec) liquid.inp -85.77479499 OK ( 3.55 sec) wat125.inp -2.014827862 OK ( 1.48 sec) wat125_Tanneal.inp 125.766658 OK ( 1.37 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 1.37 sec) argon_GENPOT.inp -0.2112299542 OK ( 1.33 sec) H2O-1-GENPOT.inp -0.0001707547128 OK ( 0.35 sec) H2O-1-GENPOT-2.inp -0.0001707547128 OK ( 0.37 sec) argon_GENPOT_fcc-ql.inp 0.7372533149 OK ( 0.69 sec) H2OFe-5_75.inp -4.640857361 OK ( 3.52 sec) acn-2.inp - OK ( 1.36 sec) H2OFe-5_75-2.inp - OK ( 2.25 sec) I3.inp 13.03987398 OK ( 0.58 sec) water_tip4p.inp -0.01113905294 OK ( 1.75 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-5 (68 of 204) done in 130.08 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.51 sec) wat_freq_norot.inp 1736.710173 OK ( 0.51 sec) wat_freq_freeze.inp -37.593284 OK ( 0.37 sec) wat_mode_sel.inp - OK ( 0.36 sec) wat_mode_sel_range.inp - OK ( 0.37 sec) wat_md_vib_init.inp 167.182339 OK ( 0.34 sec) ethene-vib-mode-sel-int.inp 57.938395 OK ( 0.62 sec) N3dye_geoopt.inp 0.5616272352 OK ( 63.70 sec) N3dye_vib_bfgs.inp 1505.25523 OK ( 14.37 sec) N3dye_vib_bfgs2.inp 1721.151829 OK ( 5.71 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 6.60 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 5.92 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 1.06 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 5.73 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 1.06 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-5-vib (69 of 204) done in 107.25 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756106 OK ( 177.47 sec) H2plus2_implicit_md.inp -0.4805707795 OK ( 116.13 sec) Hplus_dbl_cstr_md.inp -0.2405568842 OK ( 62.55 sec) H2O_dbl_cstr_otcg.inp -17.21985838 OK ( 72.54 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ps-implicit-2-1 (70 of 204) done in 428.69 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599527 OK ( 34.59 sec) 2H2O_dpa_2.inp -34.3859467 OK ( 34.81 sec) 2H2O_dpa_3.inp -34.38555822 OK ( 38.12 sec) 2H2O_dpa_4.inp -34.32111645 OK ( 29.88 sec) 2H2O_dpa_5.inp -34.38555825 OK ( 59.04 sec) 2H2O_dpa_6.inp -34.32111666 OK ( 54.50 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-lrigpw-2 (71 of 204) done in 250.95 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109 OK ( 42.56 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 41.95 sec) c2h2-gpw-off.inp -12.47387109 OK ( 42.39 sec) c2h2-gpw-off.inp 0.261219 OK ( 41.57 sec) c2h2-gpw-reduce.inp -12.47387109 OK ( 41.55 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 41.49 sec) c2h2-gpw-restore.inp -12.47387109 OK ( 41.87 sec) c2h2-gpw-restore.inp 0.261219 OK ( 43.00 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-lvlshift (72 of 204) done in 336.39 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.46109648 OK ( 0.66 sec) UO2-2x2x2-coord-scaled-3.inp -77.46109648 OK ( 0.65 sec) UO2-2x2x2-binary_restart-1.inp -77.45103639 OK ( 0.91 sec) UO2-2x2x2-binary_restart-2.inp -77.42681912 OK ( 0.93 sec) UO2-2x2x2-binary_restart-3.inp -77.40127266 OK ( 0.98 sec) UO2-2x2x2-binary_restart-4.inp -77.38419055 OK ( 1.04 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.4960493 OK ( 1.14 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.4668269 OK ( 1.19 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.4366645 OK ( 1.40 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.4199162 OK ( 1.47 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.45103642 OK ( 0.97 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.42681855 OK ( 1.07 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.4012713 OK ( 1.12 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.38418908 OK ( 1.17 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.4960497 OK ( 1.37 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.4668267 OK ( 1.36 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.4366635 OK ( 1.47 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.4199144 OK ( 1.48 sec) UO2-switch2binary_restart-1.inp -77.42630215 OK ( 1.33 sec) UO2-switch2binary_restart-2.inp -77.37944057 OK ( 1.14 sec) UO2-switch2binary_restart-3.inp -77.3721605 OK ( 1.29 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.4211841 OK ( 1.51 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.4376009 OK ( 1.50 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.4369697 OK ( 1.96 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.4402979 OK ( 2.13 sec) UO2-2x2x2-non-harm-cs.inp -118.4712072 OK ( 2.98 sec) UO2-2x2x2-genpot_units.inp -77.46109643 OK ( 1.18 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.44736163 OK ( 1.05 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.42355055 OK ( 1.37 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.4966764 OK ( 1.38 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468201 OK ( 1.80 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.45104347 OK ( 1.01 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.42293359 OK ( 1.35 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.5083796 OK ( 1.27 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726 OK ( 2.02 sec) UO2-2x2x2-cascade-1.inp -77.22332465 OK ( 4.60 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.45104347 OK ( 1.04 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799 OK ( 1.36 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.40035438 OK ( 1.05 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.45103639 OK ( 1.04 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.4630668 OK ( 1.32 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.40215717 OK ( 1.07 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.44736163 OK ( 1.05 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476 OK ( 1.41 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.40061412 OK ( 1.20 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.45103639 OK ( 1.04 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.4630674 OK ( 1.40 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.4021626 OK ( 1.16 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.44841677 OK ( 1.27 sec) UO2-2x2x2-geo_opt-cg.inp -77.44841677 OK ( 1.02 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.44841677 OK ( 1.02 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.5301588 OK ( 1.34 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.5301588 OK ( 0.84 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.5301588 OK ( 0.89 sec) UO2-4x4x4-fixd.inp -619.5881548 OK ( 2.82 sec) UO2-4x4x4-cs-fixd.inp 0.00841 OK ( 3.55 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 3.46 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 4.27 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 3.03 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-7-2 (73 of 204) done in 88.91 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408423 OK ( 15.38 sec) wfn_mix_1.inp -16.04727679 OK ( 4.05 sec) wfn_mix_2.inp -17.19408423 OK ( 28.42 sec) wfn_mix_loc-0.inp -17.18852592 OK ( 15.04 sec) wfn_mix_loc-1.inp -16.86459884 OK ( 17.63 sec) wfn_mix_loc_mark-0.inp -17.18852592 OK ( 16.08 sec) wfn_mix_loc_mark-1.inp -16.75084005 OK ( 11.09 sec) H2O_excit_emd.inp -16.6780673 OK ( 26.71 sec) H2O-delta-01.inp -16.81088193 OK ( 99.29 sec) H2O-delta-02.inp -17.17819891 OK ( 49.53 sec) H2O-delta-03.inp -16.81088186 OK ( 102.56 sec) H2O-delta-04.inp -17.17819855 OK ( 51.67 sec) H2O_added_mos_emd.inp -17.16616426 OK ( 23.87 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-3 (74 of 204) done in 461.30 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ot-1 H2O.inp -17.13993294 OK ( 6.77 sec) H2O-print.inp -17.13993294 OK ( 13.18 sec) H2O-OT-1.inp -17.13993289 OK ( 6.95 sec) H2O-OT-2.inp -17.13993271 OK ( 5.78 sec) H2O-OT-3.inp -17.14010565 OK ( 19.52 sec) H2O-OT-4.inp -17.13983664 OK ( 3.25 sec) H2O-OT-5.inp -17.1402812 OK ( 1.81 sec) H2O-OT-6.inp -17.14023441 OK ( 10.00 sec) H2-1.inp -0.8143492894 OK ( 12.62 sec) H2-2.inp -0.8055180833 OK ( 10.09 sec) H2-3.inp -0.8189345848 OK ( 12.15 sec) Ar-14.inp -20.95260104 OK ( 1.15 sec) Ar-15.inp -20.94915329 OK ( 1.68 sec) Ar-16.inp -20.95260104 OK ( 1.22 sec) Ar-17.inp -20.94915311 OK ( 1.30 sec) Ar-18.inp -20.95260104 OK ( 1.23 sec) Ar-19.inp -20.94915329 OK ( 1.46 sec) Ar-20.inp -20.95260104 OK ( 1.20 sec) Ar-21.inp -20.9491533 OK ( 1.31 sec) H2O-7.inp -16.61131961 OK ( 1.52 sec) H2O-8.inp -16.81098264 OK ( 4.03 sec) H2O-9.inp -16.81101028 OK ( 2.54 sec) H2O-10.inp -16.81101155 OK ( 2.90 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 9.93 sec) H2O-OT-ASPC-2.inp -17.13994191 OK ( 9.69 sec) H2O-OT-ASPC-3.inp -17.13994199 OK ( 13.27 sec) H2O-OT-ASPC-4.inp -17.13994198 OK ( 13.75 sec) H2O-OT-ASPC-5.inp -17.13993069 OK ( 5.96 sec) H2O-OT-ASPC-6.inp -17.13941008 OK ( 6.63 sec) H2O-bs_input.inp -17.13993294 OK ( 6.74 sec) H2O-broyden-1.inp -17.16150836 OK ( 10.61 sec) H2O-broyden-2.inp -17.16049548 OK ( 11.10 sec) H2O-inverse_up.inp -17.14017488 OK ( 8.96 sec) H2O-magnetic.inp - OK ( 4.00 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ot-1 (75 of 204) done in 224.29 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 14.65 sec) hcn_ts_r.inp 0.0841824027 OK ( 14.72 sec) hcn_ts_kdimer.inp -0.000664845 OK ( 12.84 sec) hcn_ts_fix_e.inp -0.0641024027 OK ( 29.79 sec) hcn_ts_fix_x.inp 1.22 OK ( 30.00 sec) hcn_ts_fix_y.inp -0.0003 OK ( 30.02 sec) hcn_ts_fix_z.inp - OK ( 29.74 sec) hcn_md.inp -16.50121472 OK ( 16.63 sec) hcn_meta_coord.inp -16.65113632 OK ( 19.31 sec) hcn_meta_chaincoord.inp -16.64019903 OK ( 18.94 sec) hcn_meta_chaincoord_kind.inp -16.64019903 OK ( 19.18 sec) H2O_meta_pop.inp -17.15519746 OK ( 23.98 sec) H2O_meta_langevin.inp -17.16840567 OK ( 30.28 sec) Au13ico_mtd.inp -433.3235579 OK ( 120.92 sec) Au12_rmsd_AB_mtd.inp -397.7948188 OK ( 80.30 sec) Au12_rmsd_A_mtd.inp -397.7760692 OK ( 82.90 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gpw-2-3 (76 of 204) done in 574.18 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.855057313 OK ( 33.54 sec) H2_tz2p_lri_diag.inp -1.057769084 OK ( 11.12 sec) H2_tz2p_lri_ot.inp -1.102638482 OK ( 10.53 sec) O2_opt_lribas.inp 0.0001055025 OK ( 12.45 sec) O2_opt_lribas_contract.inp 0.010713267 OK ( 12.63 sec) O2_debug_ints.inp - OK ( 10.87 sec) H2O_lri_stress.inp -17.14960221 OK ( 6.99 sec) H2O_lri_inv_autoselect.inp -17.14529622 OK ( 3.46 sec) H2O_lri_shg.inp -10.25090614 OK ( 5.35 sec) H2O_lri_molopt.inp -17.16068933 OK ( 40.14 sec) H2O_lri_ppl.inp 0.00096169 OK ( 40.50 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-lrigpw (77 of 204) done in 187.57 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417645 OK ( 1.21 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061 OK ( 1.15 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733561 OK ( 1.12 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642687 OK ( 1.11 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602 OK ( 1.09 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849697 OK ( 1.14 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621683 OK ( 1.14 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166 OK ( 1.13 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069 OK ( 1.12 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474 OK ( 1.17 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332341 OK ( 1.16 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023 OK ( 1.29 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456 OK ( 1.60 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325019 OK ( 4.07 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925 OK ( 4.08 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718 OK ( 4.36 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336754 OK ( 5.43 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/QS/regtest-2-erf (78 of 204) done in 33.37 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 4.07 sec) H2O-6.inp -17.14603642 OK ( 1.62 sec) H2-geo-1.inp -0.5853180852 OK ( 4.26 sec) H2-geo-2.inp -1.123652437 OK ( 13.93 sec) H2-geo-3.inp -1.123645498 OK ( 11.54 sec) H2-geo-4.inp -1.091085736 OK ( 32.64 sec) H2-geo-5.inp -1.151548651 OK ( 70.18 sec) Cu.inp -64.51883503 OK ( 6.90 sec) H2O-debug-1.inp -8.120845918 OK ( 15.90 sec) H2O-debug-2.inp -16.00183627 OK ( 5.77 sec) H2O-debug-3.inp -15.74262975 OK ( 3.31 sec) H2O-debug-4.inp -15.74262975 OK ( 3.46 sec) H2O-debug-5.inp -0.5351298661 OK ( 23.60 sec) H2O-debug-6.inp -0.5351259941 OK ( 40.50 sec) H2O-debug-7.inp -34.0112205 OK ( 35.46 sec) C2H4-meta.inp -14.34735861 OK ( 3.99 sec) test-pdb.inp -115.7799696 OK ( 16.40 sec) H2O+SC.inp - OK ( 7.01 sec) spin_restraint.inp -4.638688025 OK ( 8.18 sec) H2O-meta_g.inp -17.16168354 OK ( 22.40 sec) H2O-meta_hydro.inp -77.65379786 OK ( 26.05 sec) H2O-7.inp -17.14737299 OK ( 6.40 sec) H2O_wavelet_free.inp -16.59417145 OK ( 6.45 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 6.32 sec) H2O_wavelet_XZ.inp -16.58705135 OK ( 5.05 sec) NO2-EFG-1.inp 0.289520635 OK ( 4.72 sec) H2O-8.inp -16.99998002 OK ( 3.63 sec) H2O-9.inp -17.16151289 OK ( 21.33 sec) H.inp -0.4034550831 OK ( 4.34 sec) basis_none_1.inp -17.10569679 OK ( 36.92 sec) basis_none_2.inp -17.11076727 OK ( 26.89 sec) cell-1.inp -21.04955836 OK ( 2.71 sec) cell-2.inp -21.04965587 OK ( 2.37 sec) He3_multi_ddapc.inp -7.334966937 OK ( 4.37 sec) N.inp -9.66927782 OK ( 3.16 sec) N_notfixedMM.inp -9.660800479 OK ( 3.12 sec) h2o-otdiag.inp -17.09951347 OK ( 3.96 sec) h2o-diag.inp -16.10105776 OK ( 1.78 sec) h2o-diag-sub.inp -17.10796281 OK ( 4.42 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 4.34 sec) H2O-extpot.inp -17.14000272 OK ( 14.07 sec) H-extpot.inp 0.3675831492 OK ( 3.65 sec) H2O-analytic_vee.inp -17.16508983 OK ( 17.37 sec) H2O-read_cube.inp -17.16506959 OK ( 12.87 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 16.17 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 7.14 sec) H2O-gapw.inp -17.13880432 OK ( 8.11 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gpw-4 (79 of 204) done in 588.85 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/LIBTEST test_01.inp - OK ( 7.02 sec) test_02.inp - OK ( 4.75 sec) test_pw.inp - OK ( 1.05 sec) test_pw_02.inp - OK ( 0.24 sec) test_pw_03.inp - OK ( 0.25 sec) test_pw_04.inp - OK ( 0.23 sec) test_pw_05.inp - OK ( 0.26 sec) test_cp_fm_gemm_01.inp - OK ( 0.35 sec) test_cp_fm_gemm_02.inp - OK ( 0.40 sec) eig.inp - OK ( 0.25 sec) dbcsr_mm_blas.inp - OK ( 0.31 sec) dbcsr_multistack.inp - OK ( 0.77 sec) dbcsr_types.inp - OK ( 0.57 sec) dbcsr_blocks_01.inp 2.097890895e+10 OK ( 0.95 sec) dbcsr_blocks_02.inp 2.122917413e+10 OK ( 0.88 sec) dbcsr_blocks_03.inp 2.156153369e+10 OK ( 0.74 sec) dbcsr_blocks_04.inp 2.13044391e+10 OK ( 0.84 sec) dbcsr_blocks_05.inp 2.145548829e+10 OK ( 0.73 sec) dbcsr_types_01.inp 272584373.3 OK ( 0.50 sec) dbcsr_types_02.inp 272584373.3 OK ( 0.51 sec) dbcsr_types_03.inp 272584373.3 OK ( 0.52 sec) dbcsr_types_04.inp 272584373.3 OK ( 0.53 sec) dbcsr_types_05.inp 272584373.3 OK ( 0.49 sec) dbcsr_io_1.inp - OK ( 0.34 sec) dbcsr_order_N.inp 1910924.895 OK ( 9.18 sec) dbm_blocks_01.inp 2.097890895e+10 OK ( 0.78 sec) dbm_blocks_02.inp 2.122917413e+10 OK ( 0.69 sec) dbm_blocks_03.inp 2.156153369e+10 OK ( 0.56 sec) dbm_blocks_04.inp 2.13044391e+10 OK ( 0.63 sec) dbm_blocks_05.inp 2.145548829e+10 OK ( 0.51 sec) dbm_order_N.inp 1910924.895 OK ( 1.58 sec) test_eri_mme_accuracy.inp - OK ( 4.10 sec) test_eri_mme_accuracy_longrange.inp - OK ( 4.07 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 4.05 sec) test_eri_mme_performance.inp - OK ( 4.39 sec) test_minimax.inp - OK ( 1.09 sec) test_shg_integrals_01.inp - OK ( 4.53 sec) test_shg_integrals_02.inp - OK ( 1.45 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/LIBTEST (80 of 204) done in 61.09 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gapw-3 CO.inp -113.2755519 OK ( 21.83 sec) CO_xastpxhh.inp -103.602119 OK ( 57.39 sec) CO_xastpval.inp -113.2755519 OK ( 3.18 sec) CO_xastpxhh_loclist.inp -89.94440214 OK ( 11.42 sec) CO_xes_core1homo0.inp -112.7741615 OK ( 30.22 sec) CO_xes_core0.5.inp -103.5126689 OK ( 57.41 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gapw-3 (81 of 204) done in 181.44 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-2 H2-emd_CN.inp -0.9022396856 OK ( 3.41 sec) H2-emd_EM.inp -0.9022400194 OK ( 4.93 sec) H2-emd_ETRS_PADE.inp -0.9022400194 OK ( 3.89 sec) H2-rtp_CN.inp -0.9022396834 OK ( 3.47 sec) H2-rtp_ETRS_PADE.inp -0.9022396835 OK ( 3.72 sec) H2-emd_restart.inp -0.9022400194 OK ( 3.86 sec) H2-emd_restart-1.inp -0.9022410277 OK ( 2.08 sec) H2-rtp_restart.inp -0.9022396835 OK ( 3.56 sec) H2-rtp_restart-1.inp -0.9022396836 OK ( 1.80 sec) H2-rtp-efield.inp -0.8296879654 OK ( 5.76 sec) H2-emd-efield.inp -0.8948668548 OK ( 7.41 sec) H2-emd-efield-ramp.inp -0.8866746087 OK ( 7.33 sec) H2-emd-efield-custom.inp -0.902238072 OK ( 6.87 sec) H2-rtp_ETRS_ARNOLDI.inp -0.9022396835 OK ( 3.31 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701 OK ( 13.35 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-2 (82 of 204) done in 74.76 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-dcdr h2o_apt.inp -0.879586 OK ( 15.28 sec) h2o_apt_loc.inp -0.879586 OK ( 16.01 sec) h2o_apt_pbc.inp -0.938707 OK ( 43.86 sec) h2o_apt_pbc_loc.inp -0.93877 OK ( 45.94 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-dcdr (83 of 204) done in 121.09 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ot-2 N3-1.inp -29.59821176 OK ( 1.85 sec) N3-2.inp -29.65932125 OK ( 7.47 sec) N3-3.inp -29.49104041 OK ( 8.05 sec) N3-4.inp -29.21393267 OK ( 8.07 sec) N3-5.inp -29.50636857 OK ( 16.83 sec) N3-6.inp -29.47155901 OK ( 7.91 sec) N3-7.inp -29.34245996 OK ( 12.36 sec) N3-8.inp -27.49588881 OK ( 8.72 sec) N3-9.inp -29.51855098 OK ( 7.85 sec) N3-10.inp -29.76885497 OK ( 5.91 sec) H2O-sic-ad-1.inp -16.09479367 OK ( 2.67 sec) H2O-sic-ad-2.inp -16.19211476 OK ( 3.01 sec) H-1.inp -0.4874782293 OK ( 1.19 sec) H-2.inp -0.4874758872 OK ( 1.25 sec) H2O-1.inp -15.4223921 OK ( 1.15 sec) H2O.inp -17.16150637 OK ( 5.62 sec) H2O-dist-1.inp -34.28553811 OK ( 3.83 sec) H2O-dist-2.inp -34.28553811 OK ( 3.75 sec) H2O-dist-3.inp -34.28553811 OK ( 3.83 sec) H2O-dist-4.inp -34.28553811 OK ( 3.63 sec) H2O-dist-8.inp -33.4701239 OK ( 1.01 sec) H2_trip.inp -0.7161956351 OK ( 2.59 sec) C-sic-1.inp -5.252602348 OK ( 4.51 sec) C-sic-2.inp -5.284206206 OK ( 2.96 sec) C_ot.inp -5.337464545 OK ( 2.07 sec) C_fermi.inp -5.341092846 OK ( 1.87 sec) Al_fermi.inp -8.172968387 OK ( 26.29 sec) H2O-plan-2.inp - OK ( 5.75 sec) H2O-plan-3.inp - OK ( 5.82 sec) H2O-broy.inp -15.92280593 OK ( 2.21 sec) H2O-dist-17.inp -33.4701239 OK ( 1.02 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ot-2 (84 of 204) done in 171.05 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-nmr-5 h2o-gapw-1.inp 458.213 OK ( 8.64 sec) h2o-gapw-3.inp 68.8564 OK ( 8.51 sec) h2o-gapw-4.inp 427.748 OK ( 3.51 sec) o2-gapw-uks-1.inp 754.575 OK ( 17.78 sec) o2-gapw-uks-3.inp 1068.33 OK ( 18.07 sec) o2-gapw-uks-4.inp 766.763 OK ( 7.52 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-nmr-5 (85 of 204) done in 64.03 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-3 silicon_cluster.inp -14.000246 OK ( 0.52 sec) silicon_cluster_2.inp -14.1634971 OK ( 0.81 sec) silicon_cluster_3.inp -14.50340225 OK ( 0.58 sec) silicon_cluster_4.inp -14.55204355 OK ( 1.34 sec) silicon_cluster_5.inp -14.56627672 OK ( 0.64 sec) silicon_cluster_6.inp -14.56368579 OK ( 0.85 sec) al2o3.inp -281.4947998 OK ( 3.12 sec) al2o3-res.inp -281.5185543 OK ( 6.94 sec) nh3_4x6.inp -0.6090690347 OK ( 0.83 sec) nh3_4x6_npt.inp -0.6125676353 OK ( 0.90 sec) nh3_dist.inp -0.6090687766 OK ( 0.97 sec) nh3_dist_npt.inp -0.6125675494 OK ( 1.10 sec) cu_eam_0.inp 0.165412608 OK ( 0.48 sec) cu_eam_1.inp -4.097149918 OK ( 0.52 sec) cu_eam_2.inp -4.096778366 OK ( 0.52 sec) cu_eam_3.inp -0.08911861109 OK ( 2.54 sec) NaCl.inp -75.42718738 OK ( 1.66 sec) NaCl-H2O.inp -8.480018753 OK ( 1.62 sec) water_2_TS.inp -0.000702308 OK ( 14.33 sec) water_2_TS_CG.inp -0.0034700359 OK ( 32.43 sec) argon.inp -0.0001787063 OK ( 2.16 sec) 2d_pot.inp -0.3565466437 OK ( 0.32 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.95 sec) ace_ala_nme-ambconn.inp -0.118530085 OK ( 0.91 sec) ace_ala_nme-amber.inp -0.109070715 OK ( 0.33 sec) agpt.inp -2.920773279 OK ( 1.12 sec) flibe_nopol.inp 0.01126002809 OK ( 0.45 sec) fli_nopol_small1.inp 2.935980451 OK ( 0.30 sec) fli_nopol_small2.inp 0.008731955712 OK ( 0.30 sec) fli_nopol_small3.inp 3.641354401e-06 OK ( 0.31 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-3 (86 of 204) done in 79.85 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gapw-1 CO.inp -110.2423313 OK ( 1.76 sec) CO_xastphh.inp -100.2517107 OK ( 3.61 sec) CO_xastphh_r.inp -90.51322995 OK ( 7.23 sec) CO_xastpfh.inp -79.09997117 OK ( 10.56 sec) CH3SH_xastpfh_overlap.inp -430.5191253 OK ( 97.19 sec) CH3SH_xastpfh_list.inp -430.5190793 OK ( 27.99 sec) c8_pmix_gapw_all.inp -302.6337674 OK ( 71.75 sec) c8_pmix_gapw_all_xashh.inp -297.7708829 OK ( 55.03 sec) c8_broy_gapw_all.inp -303.719427 OK ( 15.65 sec) c8_broy_gapw_all_xashh.inp -294.5732141 OK ( 59.19 sec) CO_xastpfh_gsot.inp -79.09997114 OK ( 11.65 sec) CO_xastpflex.inp -104.7756481 OK ( 46.13 sec) CO_xastpflex_c0.3l0.7.inp -96.35064057 OK ( 6.79 sec) CO_xastpflex_c0.3.inp -96.24333753 OK ( 6.41 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gapw-1 (87 of 204) done in 420.95 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-polar h2o_LRraman.inp 0.006179870499 OK ( 2.22 sec) h2o_LRraman_loc.inp 0.009267643345 OK ( 52.16 sec) h2o_LRraman_noort.inp 0.02021511224 OK ( 13.54 sec) H2O_md_polar.inp 0.6192882063 OK ( 95.61 sec) xTB_LRraman.inp 0.8073529938 OK ( 0.44 sec) xTB_LRraman_loc.inp 0.8073529938 OK ( 0.42 sec) h2o_LRraman_LRI.inp 0.00428384482 OK ( 4.11 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-polar (88 of 204) done in 168.50 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232 OK ( 146.82 sec) H2O_mixed_periodic_cylindrical.inp -17.321934 OK ( 59.36 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ps-implicit-2-3 (89 of 204) done in 206.18 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-kind ch2o_1.inp -22.56644339 OK ( 3.54 sec) ch2o_2.inp -22.56644339 OK ( 3.59 sec) ch2o_3.inp -59.93603129 OK ( 3.57 sec) ch2o_4.inp -59.93603129 OK ( 3.31 sec) ch2o_5.inp -22.56644339 OK ( 3.52 sec) ch2o_6.inp -59.93603129 OK ( 3.46 sec) ch2o_7.inp -22.56644339 OK ( 3.43 sec) ch2o_8.inp -22.56644339 OK ( 3.30 sec) ch2o_9.inp -22.56644339 OK ( 3.15 sec) H2_upf.inp -1.135018679 OK ( 34.05 sec) H2O_upf.inp -17.11484325 OK ( 62.03 sec) CH2O_upf.inp -22.74203852 OK ( 96.83 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-kind (90 of 204) done in 223.75 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521 OK ( 1.10 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408 OK ( 1.11 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208 OK ( 1.13 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682755 OK ( 1.12 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452861 OK ( 1.34 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123919 OK ( 1.09 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951 OK ( 1.12 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867787 OK ( 1.19 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834968 OK ( 1.12 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820136 OK ( 1.13 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847145 OK ( 1.12 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841636 OK ( 1.20 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812154 OK ( 1.23 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103 OK ( 1.35 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855955 OK ( 1.56 sec) H2O-qmmm-gauss-14-geep-17.inp -12.9186126 OK ( 1.95 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839463 OK ( 10.02 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/QS/regtest-2-swave (91 of 204) done in 29.89 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/ATOM/regtest-1 Ac.inp -24338.79103 OK ( 0.34 sec) Ag.inp -5315.691187 OK ( 1.10 sec) Al.inp -242.8152325 OK ( 0.75 sec) Am.inp -30427.7928 OK ( 1.35 sec) Ar.inp -526.6944468 OK ( 0.68 sec) As.inp -2260.822277 OK ( 0.98 sec) At.inp -21838.16713 OK ( 0.34 sec) Au.inp -19017.20379 OK ( 0.52 sec) Ba.inp -8135.267023 OK ( 0.39 sec) Be.inp -12.02866675 OK ( 0.29 sec) Bi.inp -21538.49206 OK ( 1.53 sec) B.inp -24.64299612 OK ( 0.78 sec) Bk.inp -29092.10294 OK ( 0.70 sec) Br.inp -2573.230345 OK ( 0.29 sec) Ca.inp -36.62434872 OK ( 0.30 sec) Cd.inp -4755.162251 OK ( 0.28 sec) Ce.inp -7580.953296 OK ( 0.46 sec) Cf.inp -32945.089 OK ( 0.42 sec) C.inp -37.80045348 OK ( 0.67 sec) Cl.inp -12.014422 OK ( 0.30 sec) Cm.inp -32145.5875 OK ( 0.42 sec) Co.inp -1380.064009 OK ( 0.65 sec) Cr.inp -1048.280115 OK ( 0.70 sec) Cs.inp -7783.852859 OK ( 1.01 sec) Cu.inp -1660.94758 OK ( 0.96 sec) Dy.inp -12424.35925 OK ( 0.82 sec) Er.inp -13365.37635 OK ( 0.70 sec) Es.inp -28975.41815 OK ( 0.26 sec) Eu.inp -11038.90094 OK ( 0.77 sec) Fe.inp -1269.185907 OK ( 0.27 sec) F.inp -24.15593024 OK ( 0.27 sec) Fm.inp -31274.34582 OK ( 0.70 sec) Fr.inp -24256.5335 OK ( 0.75 sec) Ga.inp -141.3051365 OK ( 0.33 sec) Gd.inp -10382.68767 OK ( 0.45 sec) Ge.inp -2076.605271 OK ( 0.98 sec) He.inp -2.855160426 OK ( 0.25 sec) Hf.inp -14315.15786 OK ( 0.40 sec) Hg.inp -18489.96942 OK ( 1.42 sec) H.inp -0.4576486485 OK ( 0.27 sec) Ho.inp -12061.46364 OK ( 0.78 sec) I.inp -6277.337938 OK ( 0.25 sec) In.inp -5742.002592 OK ( 0.92 sec) Ir.inp -16809.39285 OK ( 1.08 sec) K.inp -599.8947678 OK ( 0.25 sec) Kr.inp -1202.23854 OK ( 0.38 sec) La.inp -8907.178393 OK ( 0.37 sec) Li.inp -7.448964316 OK ( 0.24 sec) Lr.inp -33560.76145 OK ( 0.54 sec) Lu.inp -13847.75484 OK ( 0.40 sec) Md.inp -32034.92039 OK ( 0.54 sec) Mg.inp -199.838236 OK ( 0.26 sec) Mn.inp -1148.426746 OK ( 0.70 sec) Mo.inp -7.280764062 OK ( 0.31 sec) Na.inp -162.1643619 OK ( 1.20 sec) Nb.inp -3788.706945 OK ( 0.48 sec) Nd.inp -9285.360557 OK ( 0.99 sec) Ne.inp -128.7412924 OK ( 0.93 sec) Ni.inp -1507.584369 OK ( 0.83 sec) N.inp -54.32439274 OK ( 0.37 sec) No.inp -32781.06299 OK ( 0.42 sec) Np.inp -26324.22702 OK ( 0.40 sec) O.inp -74.91645222 OK ( 0.35 sec) Os.inp -16293.59374 OK ( 0.66 sec) Pa.inp -25009.63765 OK ( 0.67 sec) Pb.inp -19523.62004 OK ( 1.07 sec) Pd.inp -4937.941494 OK ( 1.12 sec) P.inp -341.0254221 OK ( 1.38 sec) Pm.inp -9651.249736 OK ( 0.75 sec) Po.inp -20670.5023 OK ( 0.67 sec) Pr.inp -8895.9693 OK ( 0.43 sec) Pt.inp -16995.85582 OK ( 0.45 sec) Pu.inp -27028.45989 OK ( 1.27 sec) Ra.inp -14723.1044 OK ( 0.34 sec) Rb.inp -2936.319637 OK ( 0.62 sec) Re.inp -15779.78313 OK ( 0.45 sec) Rh.inp -4682.99153 OK ( 0.32 sec) Rn.inp -21819.77638 OK ( 0.93 sec) Ru.inp -4438.88236 OK ( 0.69 sec) Sb.inp -6310.230408 OK ( 0.60 sec) Sc.inp -758.6652874 OK ( 0.53 sec) Se.inp -2401.12096 OK ( 0.90 sec) Si.inp -289.360567 OK ( 0.69 sec) S.inp -398.0932977 OK ( 0.69 sec) Sm.inp -10038.12256 OK ( 1.21 sec) Sn.inp -6019.814832 OK ( 0.67 sec) Sr.inp -3129.388219 OK ( 0.61 sec) Ta.inp -14795.4749 OK ( 0.79 sec) Tb.inp -11229.64912 OK ( 0.59 sec) Tc.inp -4206.714144 OK ( 0.45 sec) Te.inp -6614.277191 OK ( 0.99 sec) Th.inp -24362.66531 OK ( 1.11 sec) Ti.inp -849.0698698 OK ( 0.81 sec) Tl.inp -18964.98039 OK ( 0.51 sec) Tm.inp -12943.67323 OK ( 1.19 sec) U.inp -25598.13038 OK ( 1.08 sec) V.inp -941.6606751 OK ( 0.36 sec) W.inp -15283.01803 OK ( 0.75 sec) Xe.inp -5307.534782 OK ( 0.43 sec) Yb.inp -13395.79405 OK ( 0.47 sec) Y.inp -3333.557346 OK ( 0.44 sec) Zn.inp -1699.535304 OK ( 0.30 sec) Zr.inp -3536.662608 OK ( 0.63 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/ATOM/regtest-1 (92 of 204) done in 66.49 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.15650877 OK ( 1.23 sec) H2O-32-dftb-ls-8.inp -65.15650905 OK ( 1.24 sec) H2O-32-dftb-trs4-dyn.inp -32.57418613 OK ( 0.91 sec) H2_curvy-1.inp -27.80868729 OK ( 14.25 sec) H2_curvy-2.inp -27.80868729 OK ( 41.25 sec) H2_curvy-3.inp -27.80868729 OK ( 14.18 sec) H2O-chebyshev-01.inp -32.57418728 OK ( 2.21 sec) H2O-ewindow-01.inp -17.17845907 OK ( 25.77 sec) H2O-dft-ecube.inp -51.49612315 OK ( 18.67 sec) H2O-dipole.inp 0.48621123 OK ( 16.14 sec) H2O-restart-write.inp -51.49612315 OK ( 14.75 sec) H2O-restart-read.inp -51.49612342 OK ( 6.07 sec) H2O-restart-read-curvy.inp -51.49612407 OK ( 8.80 sec) H2O-curvy-prop.inp -17.16392679 OK ( 15.81 sec) H2O-dftb-tc2-1.inp -65.15650935 OK ( 1.07 sec) H2O-dftb-tc2-2.inp -65.15650935 OK ( 1.22 sec) ch4_DIIS-TRS4.inp -7.995026751 OK ( 4.89 sec) cho_DIIS-TRS4.inp -22.13702802 OK ( 7.01 sec) C_TRS4.inp -5.308691554 OK ( 31.76 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-dm-ls-scf-3 (93 of 204) done in 227.24 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-md-extrap extrap-1.inp -34.29743922 OK ( 6.34 sec) extrap-2.inp -34.29743947 OK ( 7.78 sec) extrap-3.inp -34.29743947 OK ( 6.97 sec) extrap-4.inp -23.96820621 OK ( 7.55 sec) extrap-5.inp -34.29743947 OK ( 7.39 sec) extrap-6.inp -34.2974397 OK ( 6.90 sec) extrap-7.inp -24.76638358 OK ( 8.04 sec) extrap-8.inp -34.29743792 OK ( 5.63 sec) extrap-9.inp -34.29743943 OK ( 8.23 sec) extrap-10.inp -34.29743947 OK ( 6.93 sec) extrap-1-far.inp -34.03789069 OK ( 6.27 sec) extrap-2-far.inp -34.03789067 OK ( 6.11 sec) extrap-3-far.inp -34.03789067 OK ( 6.38 sec) extrap-4-far.inp -34.03789067 OK ( 6.68 sec) extrap-5-far.inp -34.03789067 OK ( 6.19 sec) extrap-6-far.inp -34.03789056 OK ( 6.45 sec) extrap-7-far.inp -34.03789065 OK ( 7.44 sec) extrap-8-far.inp -34.03789067 OK ( 6.32 sec) extrap-9-far.inp -34.03789088 OK ( 8.53 sec) extrap-10-far.inp -34.03789067 OK ( 6.14 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-md-extrap (94 of 204) done in 138.27 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-4 acn.inp -0.1881815957 OK ( 1.82 sec) nh3-meta-1.inp 0.1103559725 OK ( 1.76 sec) nh3-meta-ref.inp - OK ( 0.59 sec) nh3-meta-ref2.inp - OK ( 0.35 sec) nh3-meta-2.inp 0.1036620339 OK ( 1.67 sec) ethene_colv0.inp 0.006463893109 OK ( 1.32 sec) ethene_colv1.inp 0.006465626681 OK ( 1.36 sec) ethene_colv1_npt.inp 0.001718956888 OK ( 1.44 sec) ethene_colv2.inp 0.01767438685 OK ( 1.37 sec) ethene_colv2_npt.inp 0.003927839725 OK ( 1.37 sec) H2O-32_SPME_fp.inp -0.5735009081 OK ( 2.26 sec) H2O-restraint.inp 0.00160734238 OK ( 0.33 sec) ethene-restraint.inp 0.0008139311331 OK ( 0.48 sec) ethene-restraint2.inp 0.0008139311331 OK ( 0.48 sec) ethene-no-restraint.inp 0.0008004261709 OK ( 0.49 sec) ethene-ck-restraint.inp 0.0008004261709 OK ( 0.49 sec) H2O-restraint_3x3.inp 0.0007691554211 OK ( 0.36 sec) nh3-restraint4x6.inp 0.005036643722 OK ( 0.46 sec) nh3-restraint-fixd.inp 0.002764791319 OK ( 0.48 sec) loop.inp -1.109752142 OK ( 1.01 sec) pentadiene.inp 0.03471293069 OK ( 0.53 sec) cyhex.inp 0.03344674451 OK ( 0.59 sec) cycbut.inp 0.1466999556 OK ( 0.62 sec) H2O-1.inp -0.0001707547128 OK ( 0.36 sec) H2O-2-mul0.inp -0.0001707547128 OK ( 0.32 sec) H2O-2-ovwr.inp -0.0001707547128 OK ( 0.37 sec) H2O-2-multi.inp -0.0001707547128 OK ( 0.36 sec) H2O-2-multi-pw.inp -0.0001707547128 OK ( 0.36 sec) h2o2_amber.inp 0.03791021745 OK ( 0.37 sec) gly_amber.inp -0.007347946905 OK ( 0.51 sec) mol_amber.inp -0.00785339124 OK ( 0.45 sec) acn_respa.inp -0.1612282397 OK ( 2.92 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.44 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.70 sec) nh3_wat-restraint-fixd-4.inp -0.006103082 OK ( 0.49 sec) nh3_bfgs.inp -6.37288e-05 OK ( 0.43 sec) nh3_bfgs_r.inp -6.37306e-05 OK ( 0.41 sec) ethene_colv1_growth.inp 0.01249728763 OK ( 1.29 sec) ethene_colv1_growth_lim.inp 0.008771620653 OK ( 1.31 sec) H2O-restraint_2.inp 0.0002002514784 OK ( 0.46 sec) H2O-restraint_2r.inp 0.0002322717785 OK ( 0.47 sec) nh3-meta-walks_1.inp 0.000709668226 OK ( 1.67 sec) nh3-meta-walks_2.inp 0.01164271669 OK ( 1.77 sec) nh3-meta-walks_1r.inp 0.009558684015 OK ( 1.77 sec) nh3-meta-walks_2r.inp 0.01466335265 OK ( 1.68 sec) H2O-meta-combine.inp 0.001043487593 OK ( 0.50 sec) lewis.inp -25.42349944 OK ( 1.19 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-4 (95 of 204) done in 42.23 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.88 sec) TNF2_OPLS.inp -0.0322667243 OK ( 1.21 sec) H+.inp 0.016349648 OK ( 1.64 sec) ef.inp 0.0002374429735 OK ( 0.27 sec) h2o-32-g3x3-mult.inp -0.6108811618 OK ( 0.69 sec) 1atom_multipole.inp 3.42644949e-07 OK ( 0.39 sec) multipole_charge.inp -15.28764244 OK ( 0.34 sec) multipole_charge_check.inp -15.28764165 OK ( 0.31 sec) multipole_charge2.inp 6.59667401 OK ( 0.25 sec) multipole_charge3.inp 2.73306025 OK ( 0.26 sec) multipole_charge_dipole.inp -0.07507070758 OK ( 0.26 sec) multipole_charge_quadrupole.inp -0.0750696115 OK ( 0.26 sec) multipole_dipole.inp -0.01081858895 OK ( 0.26 sec) multipole_dipole_quadrupole.inp -0.002019442612 OK ( 0.27 sec) multipole_quadrupole.inp -0.001005395772 OK ( 0.28 sec) multipole_zero.inp 0.1138900356 OK ( 0.27 sec) deca_ala_include.inp -1.036150905 OK ( 2.41 sec) multipole_ch_dip.dbg_f.inp -1.244734915 OK ( 4.08 sec) multipole_ch_dip.dbg_f_real.inp -1.244734654 OK ( 2.75 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929488 OK ( 7.38 sec) multipole_ch_dip_qu.dbg_f.inp -0.4259598384 OK ( 4.55 sec) multipole_ch_qu.dbg_f.inp -1.023163613 OK ( 3.57 sec) multipole_ch_qu.dbg_f_real.inp -1.023163703 OK ( 21.09 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514 OK ( 13.90 sec) multipole_charge.dbg_f.inp -0.4486011401 OK ( 0.79 sec) multipole_charge.dbg_f_real.inp -0.445548301 OK ( 1.56 sec) multipole_charge.dbg_f_rec.inp -0.4486216233 OK ( 0.70 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-1-3 (96 of 204) done in 70.63 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-almo-md almo-md-full-scf.inp -136.7058452 OK ( 79.11 sec) almo-md-full-x-then-scf.inp -136.9860951 OK ( 116.42 sec) almo-md-no-aspc.inp -136.4734843 OK ( 43.60 sec) xalmo-scf-md.inp -136.7055993 OK ( 82.29 sec) almo-md.inp -136.6225825 OK ( 48.95 sec) almo-md-wannier.inp -136.473479 OK ( 29.48 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-almo-md (97 of 204) done in 399.86 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-1-2 water_3.inp 0.002476946664 OK ( 4.22 sec) water_3_g3x3.inp -0.0001460912836 OK ( 4.14 sec) water_3_dist.inp -0.000146090953 OK ( 4.16 sec) water32_hbonds_2.inp -1.107906624 OK ( 0.76 sec) water_hbonds_dist.inp 7.579961446e-05 OK ( 4.15 sec) ethene.inp 0.003001931812 OK ( 0.64 sec) butane.inp 0.04659131174 OK ( 2.05 sec) deca_ala.inp -1.036150905 OK ( 2.53 sec) deca_ala2.inp -1.036144564 OK ( 0.93 sec) deca_ala2_xyz.inp -1.011389102 OK ( 1.23 sec) deca_ala2_xyz_pdb.inp -1.026383719 OK ( 0.90 sec) deca_ala3.inp -1.036150905 OK ( 0.86 sec) deca_ala_reftraj.inp -1.036150905 OK ( 0.89 sec) deca_ala4.inp -1.041881139 OK ( 0.90 sec) deca_ala_reftraj2.inp -1.041881139 OK ( 0.82 sec) deca_ala_reftraj3.inp -1.041515539 OK ( 0.50 sec) deca_ala5.inp -0.9626461164 OK ( 0.98 sec) h2po4.inp -7.93833783 OK ( 2.95 sec) multi_psf.inp -3.795124601 OK ( 5.75 sec) multi_frag.inp -4.17322869 OK ( 7.37 sec) multi_frag_check.inp -4.17322869 OK ( 5.93 sec) deca_ala_intern.inp 0.1527991429 OK ( 0.36 sec) water_intern.inp 0.003267090217 OK ( 0.28 sec) argon_msst.inp 400.6214697 OK ( 0.41 sec) argon_msst_damped.inp 393.9878894 OK ( 0.43 sec) h2.inp 0.0031286159 OK ( 0.24 sec) h2_parse.inp 0.0031286159 OK ( 0.24 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-1-2 (98 of 204) done in 54.63 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.15650916 OK ( 1.38 sec) ace_ala_nme_pm6_01.inp -67.52715999 OK ( 5.15 sec) ace_ala_nme_pm6_02.inp -67.52715999 OK ( 5.13 sec) ace_ala_nme_pm6_03.inp -67.52715999 OK ( 5.27 sec) ace_ala_nme_pm6_04.inp -67.52716002 OK ( 1.82 sec) ace_ala_nme_pm6_05.inp -67.52716002 OK ( 1.97 sec) ace_ala_nme_pm6_06.inp -67.52716002 OK ( 2.01 sec) ace_ala_nme_pm6_07.inp -67.52715962 OK ( 5.03 sec) ace_ala_nme_pm6_08.inp -67.52715995 OK ( 4.94 sec) ace_ala_nme_pm6_09.inp -67.52715995 OK ( 4.91 sec) ace_ala_nme_pm6_10.inp -67.52715969 OK ( 1.71 sec) ace_ala_nme_pm6_11.inp -67.52715959 OK ( 1.87 sec) ace_ala_nme_pm6_12.inp -67.52715959 OK ( 1.92 sec) H2O-32-dftb-trs4.inp -32.57418613 OK ( 0.91 sec) H2O-32-dftb-ls-5.inp -65.15650892 OK ( 1.28 sec) H2O-32-dftb-ls-6.inp -65.15650916 OK ( 1.29 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-dm-ls-scf-2 (99 of 204) done in 46.59 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/SE/regtest-3-3 wfn_ex1.inp -636.1263538 OK ( 3.06 sec) wfn_ex2.inp -636.1263536 OK ( 2.87 sec) wfn_ex3.inp -636.1263536 OK ( 3.23 sec) wfn_ex4.inp -636.1263536 OK ( 3.46 sec) H2O-4.inp -636.0429871 OK ( 4.76 sec) LiH.inp 10.45280944 OK ( 3.34 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/SE/regtest-3-3 (100 of 204) done in 20.72 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/DFTB/regtest-nonscc ch2o-1.inp -5.820727315 OK ( 0.32 sec) ch2o-2.inp -5.821590614 OK ( 0.39 sec) ch2o-3.inp -5.813734135 OK ( 0.38 sec) ch2o-r.inp -5.813734135 OK ( 0.35 sec) h2-1.inp -0.7087556536 OK ( 0.27 sec) h2-2.inp -0.7087556536 OK ( 0.33 sec) h2-3.inp -0.7087556536 OK ( 0.33 sec) h2-4.inp -0.7104295297 OK ( 0.40 sec) h2o-32_1.inp -131.0863694 OK ( 1.68 sec) h2o-32_2.inp -131.0799969 OK ( 1.68 sec) h2o-32_3.inp -131.0752091 OK ( 1.26 sec) h2o-32_4.inp -131.0752091 OK ( 5.90 sec) MoS.inp -2.996161829 OK ( 1.23 sec) n2.inp -4.865607296 OK ( 1.14 sec) s2.inp -4.837318087 OK ( 0.51 sec) ch2o_atprop.inp -5.812814203 OK ( 0.32 sec) MoS_atprop.inp -2.996161829 OK ( 1.22 sec) h2o-32_atprop.inp -131.0863694 OK ( 1.67 sec) co2_1.inp -8.555862466 OK ( 0.31 sec) co2_2.inp -8.555862466 OK ( 0.29 sec) co2_3.inp -8.555862466 OK ( 0.29 sec) si_kp1.inp -10.06358203 OK ( 1.17 sec) si_kp2.inp - OK ( 11.02 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/DFTB/regtest-nonscc (101 of 204) done in 32.46 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.835982059 OK ( 21.71 sec) CH_BeckeRoussel_R_1.0.inp -5.195660478 OK ( 21.34 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229711 OK ( 4.58 sec) H2O_BeckeRoussel_R_1.0.inp -13.7937285 OK ( 4.09 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.3805829 OK ( 1.40 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.414216057 OK ( 7.23 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240855 OK ( 3.06 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.532503078 OK ( 18.26 sec) CH_GV09_1.0.inp -4.433077607 OK ( 31.50 sec) H2O_GV09_1.0.inp -13.36025091 OK ( 30.84 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-hole-funct (102 of 204) done in 144.01 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913 OK ( 64.84 sec) H2O_sccs_td_cd5_fg.inp -17.23638537 OK ( 74.20 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-sccs-1 (103 of 204) done in 139.04 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-chi-1 H2O-chi-gpw-1.inp 212.696 OK ( 9.29 sec) H2O-chi-gpw-2.inp 212.696 OK ( 9.46 sec) O2-uks-chi-gpw-1.inp 102.373 OK ( 15.97 sec) O2-uks-chi-gpw-2.inp 102.373 OK ( 16.06 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-chi-1 (104 of 204) done in 50.78 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-2 H2O-32_ewald.inp -0.6115439358 OK ( 0.78 sec) H2O-32_PME.inp -0.6115441813 OK ( 1.24 sec) H2O-32_SPME.inp -0.6115450213 OK ( 0.83 sec) H2O-32_SPME_avg2.inp -0.6052731985 OK ( 0.44 sec) H2O-32_SPME_res_1.inp -0.600749554 OK ( 0.45 sec) H2O-32_SPME_res_2.inp -0.5899348033 OK ( 0.44 sec) H2O-32_SPME_res_3.inp -0.5958816533 OK ( 0.44 sec) H2O-32_SPME_res_4.inp -0.6089530269 OK ( 0.46 sec) H2O-32_NPT.inp -0.6145239942 OK ( 0.83 sec) H2O-32_NPT_res_1.inp -0.5973149057 OK ( 0.42 sec) H2O-32_NPT_res_2.inp -0.5883765526 OK ( 0.75 sec) H2O-32_NPT_res_3.inp -0.6017091629 OK ( 0.45 sec) H2O-32_NPT_res_4.inp -0.6173833818 OK ( 0.49 sec) H2O-32_NPT_res_5.inp -0.6145239942 OK ( 0.80 sec) water_IPBV.inp -7.744266186 OK ( 3.10 sec) water_IPBV_flex.inp -6.428099992 OK ( 3.00 sec) sod.inp 11.94215043 OK ( 0.55 sec) sod2.inp 11.94215043 OK ( 0.59 sec) H2O-32_SPME_fixed.inp -0.6246238854 OK ( 2.08 sec) H2O-32_SPME_fixed_mol.inp -0.6293465297 OK ( 2.10 sec) nacl_wat.inp -9.110296224 OK ( 7.59 sec) H2O-ST_debug.inp 1.981839e-06 OK ( 12.58 sec) H2O-32_SPME_fixed_clv.inp -8.022027443e-05 OK ( 0.92 sec) H2O-32_SPME_fixed_cross_clv.inp -0.004523242226 OK ( 0.96 sec) H2O_cs_intra_debug.inp - OK ( 15.50 sec) H2O_cs_intra_debug.inp 1.57e-06 OK ( 15.54 sec) H2O_cs_intra_geo_opt.inp -0.9176996145 OK ( 2.78 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-2 (105 of 204) done in 76.10 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.2266538 OK ( 61.12 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239 OK ( 73.88 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-sccs-3 (106 of 204) done in 135.00 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-p-efield H2O-field-gopt.inp -16.82099421 OK ( 9.33 sec) H2O-field-gopt-lsd.inp -16.84348813 OK ( 15.80 sec) H2O-field.inp -15.9032015 OK ( 2.20 sec) H2O-field-lsd.inp -15.92914916 OK ( 3.77 sec) HF-field.inp -24.70767796 OK ( 29.10 sec) HF-field-gopt.inp -24.70292863 OK ( 82.07 sec) HF-field-debug.inp - OK ( 164.19 sec) HF-dfilter-debug.inp - OK ( 63.56 sec) HF-dfield-gopt.inp -24.70417206 OK ( 64.99 sec) HF-dfield.inp -24.7040434 OK ( 33.18 sec) HF-dfield-debug.inp - OK ( 18.93 sec) HF-loc-field.inp -24.70412191 OK ( 37.18 sec) HF-loc-field-gopt.inp -24.72100063 OK ( 107.89 sec) HF-loc-field-debug.inp - OK ( 86.81 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-p-efield (107 of 204) done in 718.98 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166675 OK ( 23.96 sec) H2O-meta.inp -17.16168354 OK ( 23.91 sec) H2O-meta_res0.inp -17.16173774 OK ( 9.95 sec) H2O-meta_res1.inp -17.16200759 OK ( 5.77 sec) H2O-meta_res2.inp -17.16019189 OK ( 14.57 sec) H2O-meta_res3.inp -17.16211384 OK ( 14.43 sec) H2O-tpss.inp -34.4756404 OK ( 16.96 sec) H2O-tpss_new.inp -34.4756404 OK ( 15.14 sec) farming.inp - OK ( 14.50 sec) H2O-meta_coord.inp -17.15682022 OK ( 25.28 sec) H2O-meta_coord_1.inp -17.16123332 OK ( 13.67 sec) H2O-meta_coord_2.inp -17.15682007 OK ( 14.21 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gpw-2-2 (108 of 204) done in 192.36 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/ATOM/regtest-2 H.inp -0.4999999998 OK ( 0.67 sec) He_1.inp -1.399307797 OK ( 0.24 sec) He_2.inp -1.336212351 OK ( 0.25 sec) He_3.inp -1.416270865 OK ( 0.26 sec) He_5.inp -1.408879881 OK ( 0.27 sec) F_1.inp -24.17195477 OK ( 0.34 sec) F_2.inp -24.17195477 OK ( 0.34 sec) F_3.inp -24.17195477 OK ( 0.34 sec) F_4.inp -23.51779082 OK ( 0.32 sec) F_5.inp -23.43762368 OK ( 0.28 sec) U.inp -25598.25332 OK ( 8.13 sec) Ru.inp -15.95180662 OK ( 5.01 sec) Ru_basis.inp -15.95180662 OK ( 0.35 sec) Ru_conf.inp -15.98977747 OK ( 8.27 sec) atom_1.inp -0.4625068826 OK ( 0.32 sec) atom_2.inp -0.3568591391 OK ( 0.31 sec) atom_3.inp -0.4625068826 OK ( 0.29 sec) atom_4.inp -0.1465317301 OK ( 0.29 sec) atom_5.inp -0.4625068826 OK ( 0.30 sec) atom_c1.inp -0.460470116 OK ( 0.26 sec) atom_c2.inp -0.3486336494 OK ( 0.26 sec) atom_c3.inp -0.460470116 OK ( 0.25 sec) atom_c4.inp -0.03818239205 OK ( 0.27 sec) atom_c5.inp -0.460470116 OK ( 0.27 sec) slater_0.inp -2.847630187 OK ( 0.24 sec) slater_1.inp -526.292494 OK ( 0.22 sec) slater_2.inp -24.24303605 OK ( 0.80 sec) slater_3.inp -2.838751324 OK ( 0.29 sec) slater_4.inp 8.063992741 OK ( 0.27 sec) slater_5.inp 109583.1142 OK ( 0.28 sec) slater_6.inp 3762956.061 OK ( 0.49 sec) slater_7.inp -2.86165513 OK ( 2.06 sec) slater_8.inp -0.1875976021 OK ( 0.27 sec) slater_9.inp -525.7615444 OK ( 0.52 sec) slater_10.inp -2.84105821 OK ( 0.24 sec) Hg.inp -19601.62477 OK ( 4.85 sec) C.inp -37.7998718 OK ( 0.68 sec) C_ADMM.inp -37.7587218 OK ( 0.46 sec) C_tpss.inp -37.80143887 OK ( 0.85 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/ATOM/regtest-2 (109 of 204) done in 40.38 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/xTB/regtest wdim_scc.inp -5.770172371 OK ( 0.45 sec) wdim_nonscc.inp -5.770172371 OK ( 0.49 sec) wdimmc_scc.inp -5.766599393 OK ( 0.46 sec) wdimmc_nonscc.inp -5.766599393 OK ( 0.46 sec) epc_1.inp -5.770199034 OK ( 0.53 sec) epc_2.inp -5.770172371 OK ( 0.44 sec) epc_3.inp -5.770199034 OK ( 0.56 sec) epc_4.inp -5.770211194 OK ( 0.64 sec) fdeb_1.inp - OK ( 2.02 sec) fdeb_2.inp - OK ( 1.99 sec) fdeb_3.inp - OK ( 1.45 sec) fdeb_4.inp - OK ( 2.73 sec) fdeb_5.inp - OK ( 1.51 sec) fdeb_6.inp - OK ( 2.76 sec) fdeb_7.inp - OK ( 4.03 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/xTB/regtest (110 of 204) done in 20.50 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.1167307 OK ( 18.00 sec) Cu-H2-qmmm-image-1-gpw.inp -1.1167307 OK ( 19.68 sec) Cu-H2-qmmm-image-2.inp -1.15440438 OK ( 17.87 sec) Cu-H2-qmmm-image-3.inp -1.1167307 OK ( 30.32 sec) Cu-H2-qmmm-image-4.inp -1.115201451 OK ( 6.59 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/QS/regtest-image (111 of 204) done in 92.47 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.010674466 OK ( 7.60 sec) HeH-cdft-newton-fd1.inp -2.432124886 OK ( 26.85 sec) HeH-cdft-md-newton-1-1.inp -2.438122049 OK ( 15.22 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661 OK ( 20.27 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661 OK ( 19.31 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966 OK ( 19.07 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-cdft-4-3 (112 of 204) done in 108.34 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-epr-2 NO2-EPR-1.inp -0.00235324 OK ( 14.90 sec) NO2-EPR-2.inp -0.00132302 OK ( 9.44 sec) NO2-EPR-3.inp -0.001235 OK ( 10.55 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-epr-2 (113 of 204) done in 34.89 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-almo-1 almo-x.inp -137.6531229 OK ( 20.40 sec) almo-guess.inp -137.6530429 OK ( 55.67 sec) almo-scf.inp -137.6522141 OK ( 60.15 sec) almo-d.inp -85.96394479 OK ( 68.63 sec) almo-fullx.inp -137.6538995 OK ( 26.06 sec) almo-fullx-then-scf.inp -137.6530434 OK ( 41.44 sec) almo-then-wannier.inp -137.653091 OK ( 26.08 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-almo-1 (114 of 204) done in 298.44 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166 OK ( 7.41 sec) C4H10-qmmm-gauss-1.inp -27.99615936 OK ( 3.78 sec) C4H10-qmmm-gauss-2.inp -14.56442038 OK ( 3.57 sec) C4H10-qmmm-gauss-3.inp -16.28646466 OK ( 6.20 sec) C4H10-qmmm-gauss-4.inp -14.206401 OK ( 6.09 sec) C4H10-qmmm-gauss-5.inp -14.206401 OK ( 6.58 sec) C4H10-qmmm-gauss-6.inp -14.206401 OK ( 7.04 sec) C4H10-qmmm-gauss-7.inp -14.93841857 OK ( 6.92 sec) C4H10-qmmm-gauss-9.inp -14.55938091 OK ( 3.66 sec) C4H10-qmmm-gauss-10.inp -58.78194355 OK ( 4.31 sec) C4H10-qmmm-gauss-11.inp -69.41864519 OK ( 10.08 sec) C11H24-qmmm-gauss-0.inp -27.43055948 OK ( 10.31 sec) sio2-qmmm-gauss-1.inp -487.2560265 OK ( 8.83 sec) sio2-qmmm-gauss-2.inp -487.3189845 OK ( 8.57 sec) sio2-qmmm-gauss-3.inp -488.027141 OK ( 4.89 sec) constr.inp -28.23141514 OK ( 21.24 sec) C4H10-qmmm-gauss-12.inp -14.206401 OK ( 7.05 sec) constr_hb_mm.inp -30.72831524 OK ( 15.68 sec) constr_hb_qm.inp -30.55019252 OK ( 14.49 sec) water_3_dist.inp -17.13144098 OK ( 3.88 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/QS/regtest-3 (115 of 204) done in 160.58 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/NEB/regtest-4 NEB-MIXED.inp -25.75721892 OK ( 7.53 sec) 2gly_IT-NEB-CV.inp -1.787452875 OK ( 7.44 sec) 2gly_IT-NEB-CV-res.inp -1.798249354 OK ( 3.36 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.8437929 OK ( 17.17 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.8443399 OK ( 15.75 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/NEB/regtest-4 (116 of 204) done in 51.25 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -9.130690178 OK ( 1.37 sec) nh3_g4x6_excl_qm.inp -9.131278632 OK ( 1.46 sec) water_colv_excl_mm.inp -12.80717763 OK ( 1.53 sec) water_colv_excl_qm.inp -12.80780864 OK ( 1.42 sec) water_fixd_excl_mm.inp -12.80948569 OK ( 1.19 sec) water_fixd_excl_qm.inp -12.80876671 OK ( 1.41 sec) water_g3x3_excl_mm.inp -12.80570619 OK ( 1.18 sec) water_g3x3_excl_qm.inp -12.80908136 OK ( 1.38 sec) Si_tersoff_qmmm.inp -3418.068093 OK ( 11.23 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/SE/regtest_2 (117 of 204) done in 22.16 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/DFTB/regtest wdim_scc.inp -4.073550237 OK ( 0.35 sec) wdim_nonscc.inp -4.104984501 OK ( 0.34 sec) wdimmc_scc.inp -4.070607573 OK ( 0.37 sec) wdimmc_nonscc.inp -4.101697973 OK ( 0.37 sec) epc_1.inp -4.073572058 OK ( 0.44 sec) epc_2.inp -4.073550237 OK ( 0.34 sec) epc_3.inp -4.105009108 OK ( 0.42 sec) epc_4.inp -4.073580204 OK ( 0.54 sec) fdeb_1.inp - OK ( 1.75 sec) fdeb_2.inp - OK ( 1.81 sec) fdeb_3.inp - OK ( 1.33 sec) fdeb_4.inp - OK ( 2.50 sec) fdeb_5.inp - OK ( 1.29 sec) fdeb_6.inp - OK ( 2.46 sec) fdeb_7.inp - OK ( 3.78 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/DFTB/regtest (118 of 204) done in 18.08 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 180.498851 OK ( 7.62 sec) H2O-VIB-MS-INT-2.inp 180.498851 OK ( 7.80 sec) vib-mixed.inp 2160.693948 OK ( 16.73 sec) dip-mixed.inp -17.24850633 OK ( 3.96 sec) vib-int-mixed.inp 2284.489403 OK ( 68.55 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ot-1-vib (119 of 204) done in 104.66 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.010674466 OK ( 7.16 sec) HeH-cdft-newton-fd1backward.inp -2.800990701 OK ( 7.39 sec) HeH-cdft-newton-fd2.inp -2.713197736 OK ( 8.75 sec) HeH-cdft-newton-fd1central.inp -2.763574467 OK ( 8.71 sec) HeH-cdft-newton-ls-fd2backward.inp -2.448526458 OK ( 24.01 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.800988565 OK ( 4.37 sec) HeH-cdft-newton-contls-fd2backward.inp -2.432118119 OK ( 29.45 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-cdft-4-2 (120 of 204) done in 89.83 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-10 ar3_angvel_zero_000.inp -0.0001893003303 OK ( 0.37 sec) ar3_angvel_zero_001.inp -0.0002818944212 OK ( 0.43 sec) ar3_angvel_zero_002.inp -0.0001879699115 OK ( 0.39 sec) water_2_angvel_zero_000.inp 0.004192763101 OK ( 0.42 sec) water_2_angvel_zero_001.inp 0.004345262845 OK ( 0.43 sec) water_2_angvel_zero_002.inp 0.0006549983072 OK ( 0.41 sec) nh3-meta-0.inp 0.1103559725 OK ( 1.66 sec) nh3-meta-1.inp 0.02395480691 OK ( 1.64 sec) nh3-meta-2.inp 0.006461194533 OK ( 1.72 sec) nh3-meta-3.inp 0.002564878078 OK ( 1.71 sec) nh3-meta-4.inp 0.01529445258 OK ( 3.02 sec) c60_pl_pl_angl1_restr.inp -14.80684558 OK ( 2.09 sec) c60_pl_pl_angl2_restr.inp -14.76763731 OK ( 2.07 sec) c60_meta_lagr.inp -14.69829146 OK ( 0.63 sec) 2gly_mtd_rp_dp_rmsd.inp -0.2869189165 OK ( 2.05 sec) 2gly_mtd_rprmsd.inp -0.28397515 OK ( 2.13 sec) 2gly_mtd_dprmsd.inp -0.287254065 OK ( 2.05 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-10 (121 of 204) done in 23.24 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-8 G87.inp -1.45433971 OK ( 6.11 sec) G87_2.inp -1.45433971 OK ( 6.11 sec) G96.inp -1.369749662 OK ( 6.05 sec) G96_ei_scale.inp -1.457680673 OK ( 5.94 sec) water.inp -2.176717912e-05 OK ( 2.82 sec) water_vel.inp 0.0003269551419 OK ( 2.77 sec) water_2.inp 0.002109871169 OK ( 2.91 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-8 (122 of 204) done in 32.71 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.47 sec) c_32_B6Cu.inp - OK ( 0.29 sec) c_32_BaHg11.inp - OK ( 0.35 sec) c_32_bcc.inp - OK ( 0.28 sec) c_32_bcristobalite.inp - OK ( 0.29 sec) c_32_Ca33Ge.inp - OK ( 0.30 sec) c_32_Ca7Ge.inp - OK ( 0.24 sec) c_32_causterite.inp - OK ( 0.41 sec) c_32_cferrite.inp - OK ( 0.46 sec) c_32_Cr23C6.inp - OK ( 0.44 sec) c_32_Cr3Si.inp - OK ( 0.28 sec) c_32_CsCl.inp - OK ( 0.24 sec) c_32_Cu2Mg.inp - OK ( 0.26 sec) c_32_Cu3Au.inp - OK ( 0.25 sec) c_32_diamond.inp - OK ( 0.28 sec) c_32_F3W3C.inp - OK ( 0.44 sec) c_32_fcc.inp - OK ( 0.25 sec) c_32_ferrite.inp - OK ( 0.33 sec) c_32_fluorite.inp - OK ( 0.23 sec) c_32_Ga4Ni3.inp - OK ( 0.56 sec) c_32_hausterite.inp - OK ( 0.34 sec) c_32_Heusler.inp - OK ( 0.26 sec) c_32_hferrite16.inp - OK ( 0.30 sec) c_32_hferrite54.inp - OK ( 0.42 sec) c_32_La2O3.inp - OK ( 0.27 sec) c_32_NaCl.inp - OK ( 0.27 sec) c_32_NbO.inp - OK ( 0.29 sec) c_32_NiTi2.inp - OK ( 0.38 sec) c_32_Pt3O4.inp - OK ( 0.26 sec) c_32_Sb2Tl7.inp - OK ( 0.33 sec) c_32_Si34.inp - OK ( 0.41 sec) c_32_Si46.inp - OK ( 0.48 sec) c_32_spinel.inp - OK ( 0.31 sec) c_32_UB12.inp - OK ( 0.30 sec) c_3_Te.inp - OK ( 0.24 sec) c_4_PbZrO3.inp - OK ( 0.26 sec) c_5_AgAuTe4.inp - OK ( 0.28 sec) c_5_AlCl3.inp - OK ( 0.29 sec) c_5_AsCu3S4.inp - OK ( 0.30 sec) c_5_aSe.inp - OK ( 0.40 sec) c_5_AsGa.inp - OK ( 0.26 sec) c_5_AsK3S4.inp - OK ( 0.38 sec) c_5_Au5Mn2.inp - OK ( 0.28 sec) c_5_AuTe2.inp - OK ( 0.32 sec) c_5_B2Pd5.inp - OK ( 0.33 sec) c_5_bSe.inp - OK ( 0.34 sec) c_5_CdTe.inp - OK ( 0.25 sec) c_5_CeNiC2.inp - OK ( 0.26 sec) c_5_CuO.inp - OK ( 0.27 sec) c_5_FeCaSi2O6.inp - OK ( 0.34 sec) c_5_GeS2.inp - OK ( 0.32 sec) c_5_HgBr2.inp - OK ( 0.28 sec) c_5_KClO3.inp - OK ( 0.30 sec) c_5_NiTi.inp - OK ( 0.29 sec) c_5_O2.inp - OK ( 0.26 sec) c_5_P84.inp - OK ( 0.83 sec) c_5_PdSn2.inp - OK ( 0.31 sec) c_5_Pu.inp - OK ( 0.32 sec) c_5_ZrO2.inp - OK ( 0.32 sec) c_7_AgZn.inp - OK ( 0.29 sec) c_7_BiI3.inp - OK ( 0.24 sec) c_7_cubane.inp - OK ( 0.34 sec) c_7_FeTiO3.inp - OK ( 0.31 sec) c_7_PdAl.inp - OK ( 0.47 sec) c_8_AlF3.inp - OK ( 0.28 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-sym-4 (123 of 204) done in 21.22 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741 OK ( 7.35 sec) crys_per_qmmm_anal.inp -0.03306937254 OK ( 6.86 sec) crys_per_qmmm_spln.inp -0.03306936689 OK ( 6.99 sec) crys_per_qmmm_none.inp -0.08375440741 OK ( 4.64 sec) acn-qmmm-re.inp -14.78512402 OK ( 3.15 sec) acn-conn-1.inp -291.8827795 OK ( 7.46 sec) wat_nacl.inp -16.69150388 OK ( 9.90 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/QS/regtest-4 (124 of 204) done in 46.35 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-1-1 Si_1000.inp -170.1831623 OK ( 1.12 sec) pot_input.inp 0.0427871243 OK ( 0.32 sec) pot_bond.inp 0.01832010638 OK ( 0.33 sec) pot_bend.inp 0.006399018117 OK ( 0.33 sec) pot_ub.inp 0.002959259734 OK ( 0.34 sec) pot_tor.inp 0.01187788307 OK ( 0.33 sec) pot_onfo.inp -1.351015568e-05 OK ( 0.31 sec) pot_onfo_elec.inp -1.351015568e-05 OK ( 0.35 sec) gmax.inp -1.082992226 OK ( 0.47 sec) argon_wildcard.inp -0.2096349295 OK ( 0.41 sec) argon_muc.inp -0.4170663342 OK ( 1.64 sec) argon_muc-r.inp -0.4190923589 OK ( 1.64 sec) argon.inp -0.2112299639 OK ( 1.40 sec) argon_npt.inp -0.2059740245 OK ( 1.41 sec) water_1.inp 0.003747604587 OK ( 2.25 sec) water_1_res_1.inp 0.002806767262 OK ( 0.49 sec) water_1_res_2.inp 0.009063524399 OK ( 0.49 sec) water_1_res_3.inp 0.008010945505 OK ( 0.49 sec) water_2.inp 0.002683365303 OK ( 2.12 sec) water_2_rescaleF.inp 0.9387010189 OK ( 2.22 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-1-1 (125 of 204) done in 18.44 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/NNP/regtest-1 H2O-64_NNP_MD.inp 3751.242183 OK ( 16.89 sec) H2O_C-NNP_MD.inp 58.64880952 OK ( 0.58 sec) H2O-64_C-NNP_MD.inp 3751.242358 OK ( 23.48 sec) H2O-64_C-NNP_MD-NpT.inp 3751.26784 OK ( 26.22 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 3751.248416 OK ( 75.45 sec) H2O-64_C-NNP_biased_MD.inp 3751.242322 OK ( 23.00 sec) H2O-64_C-NNP_biased_MD_restart.inp 3751.241244 OK ( 24.12 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/NNP/regtest-1 (126 of 204) done in 189.74 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.010674466 OK ( 7.01 sec) HeH-cdft-secant.inp -2.433801614 OK ( 10.17 sec) HeH-cdft-broyden-bt1.inp -2.432474043 OK ( 16.83 sec) HeH-cdft-broyden-bt2.inp -2.432264967 OK ( 17.19 sec) HeH-cdft-broyden-bt1explicit.inp -2.432707903 OK ( 12.40 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-cdft-4-1 (127 of 204) done in 63.60 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.13233305 OK ( 18.50 sec) dftd2_t1.inp -0.002910714182 OK ( 1.44 sec) dftd2_t2.inp -8.58060151e-06 OK ( 0.32 sec) dftd2_t3.inp -0.0001316583087 OK ( 0.34 sec) dftd2_t4.inp -0.0278560736 OK ( 10.59 sec) dftd3_t1.inp -0.001476851988 OK ( 1.48 sec) dftd3_t2.inp -6.284604445e-05 OK ( 0.42 sec) dftd3_t3.inp -0.000215884852 OK ( 1.12 sec) dftd3src1.inp -0.02610167828 OK ( 17.02 sec) dftd3src2.inp -0.0119047261 OK ( 39.29 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-dft-vdw-corr-1 (128 of 204) done in 90.54 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497 OK ( 7.02 sec) langevin_regions-2.inp -34.29678092 OK ( 6.86 sec) langevin_regions-3.inp -34.28350497 OK ( 7.13 sec) langevin_regions-4.inp -34.2872733 OK ( 7.30 sec) langevin_regions-5.inp -34.36743843 OK ( 7.94 sec) langevin_regions-6.inp -34.36335813 OK ( 7.64 sec) langevin_regions-7.inp -34.3740412 OK ( 7.25 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-md-lgvregion (129 of 204) done in 51.13 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.80842206 OK ( 9.44 sec) H2-big-2.inp -27.80842206 OK ( 9.49 sec) H2-big-3.inp -27.8085864 OK ( 9.32 sec) H2-big-4.inp -27.80850517 OK ( 9.21 sec) H2-big-5.inp -18.23364515 OK ( 3.54 sec) H2-big-6.inp -18.23364515 OK ( 3.26 sec) H2-big-7.inp -27.80842206 OK ( 17.06 sec) H2-big-8.inp -27.80842206 OK ( 13.17 sec) H2-big-9.inp -27.80839564 OK ( 8.61 sec) H2-big-10.inp -27.8615688 OK ( 40.53 sec) H2-big-11.inp -27.86159093 OK ( 81.06 sec) H2-big-12.inp -27.80842206 OK ( 9.57 sec) H2O-32-se-ls-2.inp -91.84480992 OK ( 4.26 sec) H2-big-nimages.inp -27.80842206 OK ( 9.57 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 0.97 sec) H2O-32-dftb-ls-2-2.inp -32.56646782 OK ( 3.01 sec) H2O-32-dftb-ls-3.inp -65.15650857 OK ( 0.91 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-dm-ls-scf-1 (130 of 204) done in 233.01 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-hirshfeld htest_1.inp -17.14603642 OK ( 1.61 sec) htest_2.inp -17.14603642 OK ( 1.57 sec) htest_3.inp -17.14603642 OK ( 1.67 sec) htest_4.inp -17.14603642 OK ( 1.56 sec) htest_5.inp -17.14603642 OK ( 1.67 sec) htest_6.inp -17.14603642 OK ( 2.20 sec) htest_7.inp -17.13771713 OK ( 2.08 sec) htest_8.inp -17.13771713 OK ( 2.17 sec) htest_9.inp -17.13771713 OK ( 2.86 sec) hlsd_1.inp -16.81101157 OK ( 3.07 sec) hlsd_2.inp -16.81101157 OK ( 4.22 sec) hlsd_3.inp -16.81101157 OK ( 2.89 sec) hlsd_4.inp -16.81101157 OK ( 3.11 sec) hlsd_5.inp -16.81101157 OK ( 3.84 sec) hlsd_6.inp -16.80070758 OK ( 4.01 sec) hlsd_7.inp -16.80070758 OK ( 4.17 sec) hlsd_8.inp -16.80070758 OK ( 4.93 sec) hlsd_9.inp -16.80070758 OK ( 4.89 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-hirshfeld (131 of 204) done in 52.52 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.2265405 OK ( 60.29 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-sccs-2 (132 of 204) done in 60.29 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555831 OK ( 3.22 sec) h2o_ot_refine_2.inp -17.09533893 OK ( 3.24 sec) h2o_ot_refine_diis_1.inp -17.16034285 OK ( 3.86 sec) h2o_ot_refine_diis_2.inp -17.13286784 OK ( 3.96 sec) o2_ot_refine_1.inp -31.50322327 OK ( 5.27 sec) o2_ot_refine_2.inp -31.29867257 OK ( 5.20 sec) o2_ot_refine_diis_1.inp -31.68975975 OK ( 6.15 sec) o2_ot_refine_diis_2.inp -31.2627723 OK ( 6.21 sec) ethylene_l1_loc.inp 40.6360164 OK ( 7.05 sec) o2_ot_refine_roks.inp -31.23722654 OK ( 5.22 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ot-refine (133 of 204) done in 49.38 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-almo-eda almo-eda-x.inp -85.96374307 OK ( 58.11 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-almo-eda (134 of 204) done in 58.11 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-14 argon-nve.inp -0.1746237422 OK ( 1.26 sec) argon-nose.inp -0.1695623756 OK ( 1.71 sec) argon-csvr.inp -0.170032262 OK ( 1.41 sec) argon-gle.inp -0.1788822513 OK ( 1.53 sec) argon-gle_r.inp -0.1703203103 OK ( 1.61 sec) water_mm3.inp 0.003534941657 OK ( 0.25 sec) lamol.inp 0.8088165094 OK ( 6.42 sec) imp_test_11.inp 0.8045746472 OK ( 0.26 sec) imp_test_12.inp 0.8045746472 OK ( 0.26 sec) imp_test_21.inp 0.8045746472 OK ( 0.26 sec) imp_test_22.inp 0.8045746472 OK ( 0.27 sec) opbend_test.inp 3.691532536 OK ( 0.28 sec) 11_exvdw_12_exei.inp 1.75019865 OK ( 0.27 sec) 11_exvdw_11_exei.inp -3.230293213 OK ( 0.30 sec) 12_exvdw_12_exei.inp 1.313453413 OK ( 0.29 sec) 12_exvdw_12_exei_list_1.inp -3.66703845 OK ( 0.27 sec) 12_exvdw_12_exei_list_1_check.inp -3.66703845 OK ( 0.27 sec) 12_exvdw_12_exei_list_2.inp 1.75019865 OK ( 0.28 sec) 12_exvdw_12_exei_list_2_c.inp 1.75019865 OK ( 0.28 sec) 12_exvdw_12_exei_list_empty.inp -3.230293213 OK ( 0.27 sec) H2O-1-fues.inp 0.01536775078 OK ( 0.25 sec) ignore.inp -9.116365366e-07 OK ( 0.32 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-14 (135 of 204) done in 18.33 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.03173771 OK ( 3.19 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.03173771 OK ( 3.15 sec) H2O-dft-ls-PROOT3.inp -17.03173772 OK ( 3.14 sec) H2O-dft-ls-PROOT4.inp -17.0317377 OK ( 3.20 sec) H2O-dft-ls-PROOT5.inp -17.0317376 OK ( 3.18 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.03173771 OK ( 3.14 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.03173771 OK ( 3.20 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.03173771 OK ( 3.14 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.03173771 OK ( 3.19 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.03173771 OK ( 3.17 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.03173771 OK ( 3.10 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.03173771 OK ( 3.12 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.03173771 OK ( 3.21 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.03173771 OK ( 3.19 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.03173771 OK ( 3.18 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.03173771 OK ( 3.18 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-dm-ls-scf-4 (136 of 204) done in 50.67 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-cdft-1 water-noconstraint.inp -17.09249025 OK ( 10.44 sec) water-cdft-1.inp 7.980507208 OK ( 1.73 sec) water-cdft-2.inp 7.980507208 OK ( 1.85 sec) water-cdft-3.inp 7.980507208 OK ( 1.82 sec) water-cdft-4.inp 7.980507208 OK ( 1.83 sec) water-cdft-5.inp 7.980507208 OK ( 1.89 sec) water-cdft-6.inp 7.980507208 OK ( 1.80 sec) water-cdft-9.inp 9.993315307 OK ( 31.71 sec) water-cdft-7.inp 7.895327943 OK ( 1.76 sec) water-cdft-8.inp 7.980463707 OK ( 1.75 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-cdft-1 (137 of 204) done in 56.58 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gapw-2 Li-ROKS.inp -7.33891041 OK ( 5.48 sec) NO2-ROKS.inp -203.7783357 OK ( 15.80 sec) C-levelshift.inp -37.44694658 OK ( 5.86 sec) H2-pbe-restart-run.inp -0.6069832754 OK ( 26.66 sec) H2-pbe-restart-rerun.inp -0.6069832754 OK ( 5.40 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gapw-2 (138 of 204) done in 59.21 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.0678252853 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.05139945659 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.04178742499 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.05821330393 OK ( 0.57 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.05251937349 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.03609354478 OK ( 0.57 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.0264861286 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.04291200754 OK ( 0.47 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.0498707224 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.03344489369 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.02384080977 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.04026668872 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.0497845867 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.03335875799 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.02375481959 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.04018069854 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.03976740626 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.03553466446 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.02803934178 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.03227213372 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.02446149445 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.02022875265 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.01273804539 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.01697083734 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.02181284336 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.01758010156 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.01009272656 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.01432551851 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.02172670766 OK ( 0.46 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.01749396586 OK ( 0.48 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.01000673638 OK ( 0.46 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.01423952833 OK ( 0.43 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.02523848585 OK ( 0.45 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.02377961935 OK ( 0.44 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.01945936001 OK ( 0.45 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.02091827657 OK ( 0.48 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574038 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707539 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063626 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980182 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922947 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056448 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744798 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661354 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.00573892075 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.01773146554 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.01773817325 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.01606379995 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.0160571423 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261438 OK ( 0.46 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.0007625035672 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.0007558459152 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.0002230973627 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.0002163896534 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815261 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472913 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.00030923306 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.0003025253507 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094 OK ( 0.49 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-excl-R (139 of 204) done in 33.00 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-1 H2plus-rtp.inp -0.5280970656 OK ( 5.34 sec) H2plus-rtp-1.inp -0.5280970656 OK ( 2.67 sec) H2-rtp.inp -0.9022396835 OK ( 3.53 sec) H2-emd.inp -0.9022400194 OK ( 4.54 sec) H2plus-emd-1.inp -0.650541654 OK ( 3.66 sec) H2plus-emd.inp -0.6404551279 OK ( 5.51 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-1 (140 of 204) done in 25.25 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/FARMING/regtest-1 farming-1.inp - OK ( 1.71 sec) farming-2.inp - OK ( 1.69 sec) farming-3.inp - OK ( 1.68 sec) farming-4.inp - OK ( 1.59 sec) farming-5.inp - OK ( 1.77 sec) farming-6.inp - OK ( 1.52 sec) farming-7.inp - OK ( 1.69 sec) farming-8.inp - OK ( 1.66 sec) farming-9.inp - OK ( 0.52 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/FARMING/regtest-1 (141 of 204) done in 13.83 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.28 sec) c_27_CdSb.inp - OK ( 0.29 sec) c_27_Cementite.inp - OK ( 0.34 sec) c_27_CNCl.inp - OK ( 0.26 sec) c_27_Co2Si.inp - OK ( 0.34 sec) c_27_CrB.inp - OK ( 0.27 sec) c_27_Cu3Sb.inp - OK ( 0.27 sec) c_27_CuSbS2.inp - OK ( 0.30 sec) c_27_CuTe.inp - OK ( 0.25 sec) c_27_Fe2C.inp - OK ( 0.28 sec) c_27_FeB.inp - OK ( 0.31 sec) c_27_FeS2.inp - OK ( 0.26 sec) c_27_Ga3Pt5.inp - OK ( 0.29 sec) c_27_GeS.inp - OK ( 0.27 sec) c_27_gPu.inp - OK ( 0.25 sec) c_27_HgCl2.inp - OK ( 0.28 sec) c_27_I2.inp - OK ( 0.25 sec) c_27_KCNS.inp - OK ( 0.32 sec) c_27_MgB2C2.inp - OK ( 0.48 sec) c_27_MgB4.inp - OK ( 0.33 sec) c_27_MnP.inp - OK ( 0.26 sec) c_27_MoPt2.inp - OK ( 0.27 sec) c_27_PbCl2.inp - OK ( 0.27 sec) c_27_PtSn4.inp - OK ( 0.27 sec) c_27_ReSi2.inp - OK ( 0.25 sec) c_27_Sb2O3.inp - OK ( 0.30 sec) c_27_Sb2S3.inp - OK ( 0.31 sec) c_27_sGa.inp - OK ( 0.25 sec) c_27_SnS.inp - OK ( 0.28 sec) c_27_SSi2.inp - OK ( 0.29 sec) c_27_TiO2.inp - OK ( 0.40 sec) c_27_TiS2.inp - OK ( 0.27 sec) c_27_TlF.inp - OK ( 0.24 sec) c_28_aHg.inp - OK ( 0.25 sec) c_28_arsenic.inp - OK ( 0.25 sec) c_28_bPo.inp - OK ( 0.25 sec) c_28_CO.inp - OK ( 0.29 sec) c_28_corundum.inp - OK ( 0.31 sec) c_28_CoU.inp - OK ( 0.26 sec) c_28_CuPt.inp - OK ( 0.25 sec) c_28_Ga4Ni.inp - OK ( 0.29 sec) c_28_NH3.inp - OK ( 0.34 sec) c_28_NiSSb.inp - OK ( 0.32 sec) c_29_Al12W.inp - OK ( 0.33 sec) c_29_aN2.inp - OK ( 0.26 sec) c_29_BC8.inp - OK ( 0.25 sec) c_29_bixbyite.inp - OK ( 0.47 sec) c_29_SC16.inp - OK ( 0.27 sec) c_29_skutterudite.inp - OK ( 0.31 sec) c_2_aPu.inp - OK ( 0.33 sec) c_2_Cf.inp - OK ( 0.26 sec) c_2_P2I4.inp - OK ( 0.24 sec) c_31_aMn.inp - OK ( 0.41 sec) c_31_AsCu3S4.inp - OK ( 0.24 sec) c_31_C3Pu2.inp - OK ( 0.31 sec) c_31_cl16.inp - OK ( 0.29 sec) c_31_Cu5Zn8.inp - OK ( 0.34 sec) c_31_Fe4C.inp - OK ( 0.26 sec) c_31_MgAgAs.inp - OK ( 0.24 sec) c_31_MgSnCu4.inp - OK ( 0.27 sec) c_31_SiF4.inp - OK ( 0.25 sec) c_31_sulvanite.inp - OK ( 0.26 sec) c_31_zincblende.inp - OK ( 0.25 sec) c_32_Ag2O.inp - OK ( 0.29 sec) c_32_aPo.inp - OK ( 0.24 sec) c_32_aReO3.inp - OK ( 0.27 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-sym-3 (142 of 204) done in 19.01 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-all-electron H2O-xrd.inp -9.99999914 OK ( 10.89 sec) H2O-rhotot-cube.inp -9.999999037 OK ( 13.23 sec) NO2-rhotot-cube.inp -1.000000224 OK ( 27.59 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-all-electron (143 of 204) done in 51.70 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.06387978907 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.04744725265 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.04108895606 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.05752149266 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.04857387726 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.03214134084 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.02578765968 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.04222019627 OK ( 0.57 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.04592522616 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.02949268975 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.02314234085 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.03957487745 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.04583909047 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.02940655405 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.02305635067 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.03948888726 OK ( 0.48 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.03582191002 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.03158246052 OK ( 0.45 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.02734087286 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.03158032245 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.02051599821 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.01627654871 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.01203957647 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.01627902607 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.01786734712 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.01362789762 OK ( 0.47 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.01363370724 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.01778121143 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.01354176192 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267461 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.01354771706 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.02129298962 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.01982741541 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.01876089109 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.0202264653 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715 OK ( 0.46 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507 OK ( 0.46 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.0008142758753 OK ( 0.47 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018 OK ( 0.47 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.00178671681 OK ( 0.48 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.0007282856936 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859902 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.01378596931 OK ( 0.46 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.01378596931 OK ( 0.47 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.01536533103 OK ( 0.46 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.01536533103 OK ( 0.48 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503 OK ( 0.47 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503 OK ( 0.46 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -6.403464473e-05 OK ( 0.46 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -6.403464472e-05 OK ( 0.47 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594 OK ( 0.46 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594 OK ( 0.47 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183 OK ( 0.48 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274365 OK ( 0.49 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274365 OK ( 0.50 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-excl-G (144 of 204) done in 32.45 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-meta H2O-IP-meta.inp -17.158839 OK ( 87.56 sec) acid_water_meta.inp -79.84585656 OK ( 27.95 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-meta (145 of 204) done in 115.51 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 1896.44 OK ( 18.03 sec) h2o-nmr-nics-1.inp 62.4978 OK ( 9.39 sec) no-gapw-nics.inp 16507 OK ( 5.90 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-nmr-3 (146 of 204) done in 33.32 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.31 sec) c_10_Al3Ni2.inp - OK ( 0.26 sec) c_10_aSm.inp - OK ( 0.29 sec) c_10_BaPtSb.inp - OK ( 0.26 sec) c_10_bB.inp - OK ( 1.12 sec) c_10_Bi2Te3.inp - OK ( 0.25 sec) c_10_bO2.inp - OK ( 0.26 sec) c_10_CaC6.inp - OK ( 0.27 sec) c_10_caswellsiverite.inp - OK ( 0.28 sec) c_10_Fe7W6.inp - OK ( 0.32 sec) c_10_H3Ho.inp - OK ( 0.35 sec) c_10_hgraphite.inp - OK ( 0.26 sec) c_10_LiNbO3.inp - OK ( 0.29 sec) c_10_Mo2B5.inp - OK ( 0.28 sec) c_10_omega.inp - OK ( 0.25 sec) c_10_WC.inp - OK ( 0.24 sec) c_12_Al2CdS4.inp - OK ( 0.26 sec) c_12_BPO4.inp - OK ( 0.27 sec) c_13_MoNi4.inp - OK ( 0.28 sec) c_13_PdS.inp - OK ( 0.30 sec) c_13_Te4Ti5.inp - OK ( 0.29 sec) c_14_cristaobalite.inp - OK ( 0.29 sec) c_14_keatite.inp - OK ( 0.41 sec) c_14_ST12.inp - OK ( 0.28 sec) c_15_BaS3.inp - OK ( 0.27 sec) c_15_chalcopyrite.inp - OK ( 0.29 sec) c_15_PZT.inp - OK ( 0.28 sec) c_15_stannite.inp - OK ( 0.30 sec) c_17_Al2Cu.inp - OK ( 0.28 sec) c_17_Al3Ti.inp - OK ( 0.26 sec) c_17_Al3Zr.inp - OK ( 0.29 sec) c_17_Al4Ba.inp - OK ( 0.26 sec) c_17_anatase.inp - OK ( 0.28 sec) c_17_aPa.inp - OK ( 0.28 sec) c_17_AsCuSiZr.inp - OK ( 0.28 sec) c_17_AuCu.inp - OK ( 0.27 sec) c_17_B50.inp - OK ( 0.60 sec) c_17_bBeO.inp - OK ( 0.31 sec) c_17_BCT5Si.inp - OK ( 0.25 sec) c_17_bNp.inp - OK ( 0.25 sec) c_17_bSn.inp - OK ( 0.24 sec) c_17_bU.inp - OK ( 0.31 sec) c_17_Cu2Sb.inp - OK ( 0.26 sec) c_17_CuTi3.inp - OK ( 0.28 sec) c_17_Ga2Hf.inp - OK ( 0.29 sec) c_17_gCuTi.inp - OK ( 0.26 sec) c_17_HoCoGa5.inp - OK ( 0.29 sec) c_17_In2S3.inp - OK ( 0.39 sec) c_17_In.inp - OK ( 0.23 sec) c_17_Ir3Si.inp - OK ( 0.29 sec) c_17_Mn12Th.inp - OK ( 0.33 sec) c_17_Mn3O4.inp - OK ( 0.31 sec) c_17_MoB.inp - OK ( 0.27 sec) c_17_MoSi2.inp - OK ( 0.26 sec) c_17_N2.inp - OK ( 0.24 sec) c_17_NbNi8.inp - OK ( 0.30 sec) c_17_NbP.inp - OK ( 0.27 sec) c_17_PbO.inp - OK ( 0.25 sec) c_17_PPr4.inp - OK ( 0.47 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-sym-1 (147 of 204) done in 17.94 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.25 sec) c_17_rutile.inp - OK ( 0.28 sec) c_17_sCrFe.inp - OK ( 0.45 sec) c_17_SeTl.inp - OK ( 0.25 sec) c_17_Si2U3.inp - OK ( 0.28 sec) c_17_SiU3.inp - OK ( 0.27 sec) c_17_TCC.inp - OK ( 0.30 sec) c_17_ThH2.inp - OK ( 0.27 sec) c_17_V4Zn5.inp - OK ( 0.33 sec) c_17_zircon.inp - OK ( 0.31 sec) c_1_AsKSe2.inp - OK ( 0.31 sec) c_1_FeS2.inp - OK ( 0.29 sec) c_21_bainite.inp - OK ( 0.28 sec) c_21_bquartz.inp - OK ( 0.29 sec) c_21_CrSi2.inp - OK ( 0.28 sec) c_21_Mg2Ni.inp - OK ( 0.31 sec) c_22_Al5C3N.inp - OK ( 0.33 sec) c_22_bgraphite.inp - OK ( 0.26 sec) c_22_BN.inp - OK ( 0.26 sec) c_22_moissanite4.inp - OK ( 0.28 sec) c_22_moissanite6.inp - OK ( 0.29 sec) c_22_wurzite.inp - OK ( 0.26 sec) c_23_calcite.inp - OK ( 0.29 sec) c_23_Fe2P.inp - OK ( 0.29 sec) c_23_KAgCN2.inp - OK ( 0.35 sec) c_24_aLa.inp - OK ( 0.24 sec) c_24_AlB4Mg.inp - OK ( 0.29 sec) c_24_AlCCr2.inp - OK ( 0.31 sec) c_24_AlN3Ti4.inp - OK ( 0.33 sec) c_24_AsTi.inp - OK ( 0.27 sec) c_24_BNk.inp - OK ( 0.27 sec) c_24_CaCu5.inp - OK ( 0.28 sec) c_24_CaIn2.inp - OK ( 0.28 sec) c_24_CMo.inp - OK ( 0.31 sec) c_24_CoSn.inp - OK ( 0.27 sec) c_24_Ctb.inp - OK ( 0.26 sec) c_24_Cu2Te.inp - OK ( 0.25 sec) c_24_CuS.inp - OK ( 0.29 sec) c_24_graphite.inp - OK ( 0.27 sec) c_24_hcpA3.inp - OK ( 0.27 sec) c_24_idealo.inp - OK ( 0.27 sec) c_24_InNi2.inp - OK ( 0.27 sec) c_24_lavesC14.inp - OK ( 0.29 sec) c_24_lavesC36.inp - OK ( 0.35 sec) c_24_Li3N.inp - OK ( 0.25 sec) c_24_LiBC.inp - OK ( 0.29 sec) c_24_londsalite.inp - OK ( 0.27 sec) c_24_MoS2.inp - OK ( 0.25 sec) c_24_Na3As.inp - OK ( 0.25 sec) c_24_Ni3Sn.inp - OK ( 0.28 sec) c_24_NiAs.inp - OK ( 0.25 sec) c_24_sHex.inp - OK ( 0.24 sec) c_24_tridymite.inp - OK ( 0.27 sec) c_24_W2B5.inp - OK ( 0.32 sec) c_25_AgAuSe.inp - OK ( 0.30 sec) c_25_AlPS4.inp - OK ( 0.31 sec) c_25_BaS3.inp - OK ( 0.31 sec) c_27_aIrV.inp - OK ( 0.24 sec) c_27_aNp.inp - OK ( 0.25 sec) c_27_aS.inp - OK ( 0.35 sec) c_27_aU.inp - OK ( 0.25 sec) c_27_bP.inp - OK ( 0.25 sec) c_27_C3Cr7.inp - OK ( 0.60 sec) c_27_CaCl2.inp - OK ( 0.28 sec) c_27_CaTiO3.inp - OK ( 0.32 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-sym-2 (148 of 204) done in 18.89 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.278513836 OK ( 3.59 sec) 2gly_DIIS-NEB.inp -2.627260025 OK ( 2.70 sec) 2gly_DIIS-SD-NEB.inp -0.9269735246 OK ( 2.15 sec) 2gly_DIIS-SD-2.inp -1.064907758 OK ( 2.98 sec) 2gly_DIIS-DNEB.inp -1.919893374 OK ( 2.83 sec) 2gly_DIIS-SM.inp 1.758206413 OK ( 2.81 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/NEB/regtest-2 (149 of 204) done in 17.06 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-cdft-2 HeH-noconstraint.inp -3.010674466 OK ( 7.23 sec) He+-noconstraint.inp -2.050079345 OK ( 1.15 sec) H-noconstraint.inp -0.4573446578 OK ( 1.36 sec) HeH-cdft-1.inp 1.200733562 OK ( 1.34 sec) HeH-cdft-2.inp 1.599542797 OK ( 1.29 sec) HeH-cdft-3.inp 1.415849431 OK ( 1.22 sec) HeH-cdft-4.inp 1.707100731 OK ( 1.30 sec) HeH-cdft-9.inp - OK ( 1.40 sec) HeH-cdft-5.inp 0.1451730893 OK ( 3.35 sec) HeH-cdft-6.inp 0.1451730893 OK ( 3.60 sec) HeH-cdft-7.inp 0.1451730893 OK ( 3.46 sec) HeH-cdft-8.inp 1.415849431 OK ( 1.28 sec) HeH-cdft-10.inp - OK ( 1.52 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-cdft-2 (150 of 204) done in 29.52 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.5944943696 OK ( 1.09 sec) H2O-32_NVT_CSVR_glob.inp -0.6061587604 OK ( 0.74 sec) H2O-32_NVT_CSVR_globR.inp -0.5944943704 OK ( 0.76 sec) H2O-32_NVT_CSVR_massF.inp -0.4031156657 OK ( 1.11 sec) H2O-32_NVT_CSVR_mass.inp -0.4412803621 OK ( 0.83 sec) H2O-32_NVT_CSVR_massR.inp -0.4031156657 OK ( 0.79 sec) H2O-32_NVT_CSVR_molF.inp -0.6064773006 OK ( 1.10 sec) H2O-32_NVT_CSVR_mol.inp -0.6089039327 OK ( 0.79 sec) H2O-32_NVT_CSVR_molR.inp -0.6064773011 OK ( 0.69 sec) H2O-32_NPT_CVSR.inp -0.5994860602 OK ( 0.84 sec) H2O-32_NPT_CVSR_R.inp -0.6034581298 OK ( 0.79 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703933 OK ( 0.82 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.6091581396 OK ( 0.79 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-9 (151 of 204) done in 11.14 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/FE/regtest-1 Solv_alch_chng.inp -7.367677434 OK ( 15.85 sec) Solv_alch_chng_dist.inp -7.367677434 OK ( 15.07 sec) Solv_alch_chng_simpl.inp -7.367677434 OK ( 15.32 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/FE/regtest-1 (152 of 204) done in 46.24 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 2.95 sec) ch4-gapw-issc-2.inp 1.124127265 OK ( 3.22 sec) no-gapw-issc-1.inp 241.1487821 OK ( 4.00 sec) nh3-issc-op-1.inp 18.40828424 OK ( 1.99 sec) ch4-gapw-issc-pso-1.inp 3.86542 OK ( 2.96 sec) he-polar-1.inp 13.6258 OK ( 1.09 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-spin-spin-1 (153 of 204) done in 16.21 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-tddfpt-prop h2o_f01.inp -17.14073254 OK ( 17.34 sec) h2o_f02.inp -17.14073254 OK ( 29.43 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-tddfpt-prop (154 of 204) done in 46.77 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.32 sec) c_8_Fe2P.inp - OK ( 0.29 sec) c_8_gSe.inp - OK ( 0.25 sec) c_8_Ni3S2.inp - OK ( 0.27 sec) c_9_LiNbO3.inp - OK ( 0.32 sec) c_9_moissanite.inp - OK ( 0.30 sec) c_9_NiS.inp - OK ( 0.27 sec) c_s24_CrCl3.inp - OK ( 0.36 sec) G_C1.inp - OK ( 0.24 sec) G_C2h.inp - OK ( 0.26 sec) G_C2.inp - OK ( 0.25 sec) G_C2v.inp - OK ( 0.26 sec) G_C3h.inp - OK ( 0.24 sec) G_C3.inp - OK ( 0.27 sec) G_C3v.inp - OK ( 0.24 sec) G_C4h.inp - OK ( 0.26 sec) G_C4.inp - OK ( 0.26 sec) G_C4v.inp - OK ( 0.26 sec) G_C5h.inp - OK ( 0.26 sec) G_C5.inp - OK ( 0.23 sec) G_C5v.inp - OK ( 0.23 sec) G_C6h.inp - OK ( 0.26 sec) G_C6.inp - OK ( 0.25 sec) G_C6v.inp - OK ( 0.24 sec) G_C7h.inp - OK ( 0.26 sec) G_C7.inp - OK ( 0.27 sec) G_C7v.inp - OK ( 0.26 sec) G_C8h.inp - OK ( 0.27 sec) G_C8.inp - OK ( 0.26 sec) G_C8v.inp - OK ( 0.25 sec) G_Ci.inp - OK ( 0.27 sec) G_Cinfv.inp - OK ( 0.25 sec) G_Cs.inp - OK ( 0.24 sec) G_D2d.inp - OK ( 0.25 sec) G_D2h.inp - OK ( 0.25 sec) G_D2.inp - OK ( 0.24 sec) G_D3d.inp - OK ( 0.24 sec) G_D3h.inp - OK ( 0.27 sec) G_D3.inp - OK ( 0.24 sec) G_D4d.inp - OK ( 0.23 sec) G_D4h.inp - OK ( 0.26 sec) G_D4.inp - OK ( 0.25 sec) G_D5d.inp - OK ( 0.24 sec) G_D5h.inp - OK ( 0.25 sec) G_D5.inp - OK ( 0.26 sec) G_D6d.inp - OK ( 0.25 sec) G_D6h.inp - OK ( 0.27 sec) G_D6.inp - OK ( 0.25 sec) G_D7d.inp - OK ( 0.23 sec) G_D7h.inp - OK ( 0.26 sec) G_D7.inp - OK ( 0.25 sec) G_D8d.inp - OK ( 0.28 sec) G_D8h.inp - OK ( 0.27 sec) G_D8.inp - OK ( 0.27 sec) G_Dinfh.inp - OK ( 0.28 sec) G_Ih.inp - OK ( 0.25 sec) G_I.inp - OK ( 0.36 sec) G_Kh.inp - OK ( 0.26 sec) G_Oh.inp - OK ( 0.28 sec) G_O.inp - OK ( 0.28 sec) G_S4.inp - OK ( 0.27 sec) G_S6.inp - OK ( 0.26 sec) G_S8.inp - OK ( 0.25 sec) G_Td.inp - OK ( 0.24 sec) G_Th.inp - OK ( 0.26 sec) G_T.inp - OK ( 0.27 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-sym-5 (155 of 204) done in 17.26 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045716 OK ( 2.45 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045716 OK ( 2.49 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.708152 OK ( 3.20 sec) o2_ot_poly_on_the_fly_l1.inp -31.708152 OK ( 3.13 sec) h2o_ot_refine_3.inp -17.08884672 OK ( 1.44 sec) h2o_ot_refine_4.inp -17.11857283 OK ( 1.44 sec) o2_ot_refine_3.inp -31.60858514 OK ( 1.83 sec) o2_ot_refine_4.inp -31.58768163 OK ( 1.76 sec) h2o_ot_precond_1.inp -16.05766867 OK ( 0.77 sec) h2o_ot_precond_2.inp -16.0679008 OK ( 0.70 sec) h2o_ot_precond_3.inp -16.0255985 OK ( 0.81 sec) h2o_ot_precond_4.inp -15.85782186 OK ( 0.72 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ot-refine-3 (156 of 204) done in 20.76 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-nmr-2 He_nmr_full.inp 198.893 OK ( 19.24 sec) he2_bug_disp.inp 144.732 OK ( 4.93 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-nmr-2 (157 of 204) done in 24.17 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532118 OK ( 1.47 sec) h2o_ot_chol_diis_1.inp -17.13847257 OK ( 1.87 sec) h2o_ot_lwdn_1.inp -17.0960722 OK ( 1.57 sec) h2o_ot_lwdn_diis_1.inp -17.13832135 OK ( 1.92 sec) o2_ot_chol_1.inp -31.70785813 OK ( 1.92 sec) o2_ot_chol_diis_1.inp -31.82229826 OK ( 2.30 sec) o2_ot_lwdn_1.inp -31.70373819 OK ( 1.79 sec) o2_ot_lwdn_diis_1.inp -31.81621403 OK ( 2.21 sec) h2o_ot_precond_2.inp -15.99989408 OK ( 0.57 sec) h2o_ot_precond_3.inp -15.99989408 OK ( 0.63 sec) h2o_ot_precond_5.inp -15.99918948 OK ( 0.68 sec) h2o_ot_precond_6.inp -15.99918948 OK ( 0.68 sec) h2o_ot_precond_7.inp -15.97103079 OK ( 0.70 sec) h2o_ot_precond_8.inp -15.97103079 OK ( 0.71 sec) h2o_ot_precond_10.inp -16.03148125 OK ( 0.70 sec) h2o_ot_precond_11.inp -16.03148125 OK ( 0.68 sec) no_ot_precond_2.inp -24.42342774 OK ( 0.86 sec) no_ot_precond_3.inp -24.42342774 OK ( 0.87 sec) no_ot_precond_5.inp -24.52785847 OK ( 0.99 sec) no_ot_precond_6.inp -24.52785847 OK ( 1.02 sec) no_ot_precond_7.inp -24.50843742 OK ( 1.01 sec) no_ot_precond_8.inp -24.50843742 OK ( 1.01 sec) no_ot_precond_10.inp -24.51330399 OK ( 1.00 sec) no_ot_precond_11.inp -24.51330399 OK ( 0.98 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ot-refine-2 (158 of 204) done in 28.16 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.026595092 OK ( 0.59 sec) LJ10_minhop_2.inp -0.028421848 OK ( 0.43 sec) LJ10_mincrawl_1.inp -0.028422281 OK ( 2.38 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/SWARM/regtest-glbopt-1 (159 of 204) done in 3.41 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.6092080761 OK ( 0.71 sec) H2O-32_NVT_CSVR_gen2.inp -0.5321335926 OK ( 0.73 sec) H2O-32_NVT_CSVR_gen3.inp -0.5001138935 OK ( 0.70 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823651 OK ( 0.69 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.5092728883 OK ( 0.74 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.4582446175 OK ( 0.74 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.5050863273 OK ( 0.76 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.4489966899 OK ( 0.75 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.4957916353 OK ( 0.74 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.4941118741 OK ( 0.74 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.4845110684 OK ( 0.73 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.4704073977 OK ( 0.75 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.5050863273 OK ( 0.71 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-11 (160 of 204) done in 9.50 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/DFTB/regtest-debug ch2o_t01.inp 0.7122767748 OK ( 0.56 sec) ch2o_t02.inp 0.7122767748 OK ( 0.54 sec) ch2o_t03.inp 0.7555342178 OK ( 1.02 sec) ch2o_t04.inp 0.7187561347 OK ( 1.03 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/DFTB/regtest-debug (161 of 204) done in 3.15 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/optimize_input/regtest-1 argon-ref.inp - OK ( 0.34 sec) driver.inp 107.2347064 OK ( 0.61 sec) driver-restart.inp 107.6965059 OK ( 0.94 sec) driver-stride.inp 107.2343389 OK ( 0.43 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/optimize_input/regtest-1 (162 of 204) done in 2.32 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/NEB/regtest-1 2gly_B-NEB.inp -0.2572256878 OK ( 3.29 sec) 2gly_CI-NEB.inp -0.1892553729 OK ( 3.38 sec) 2gly_EB-NEB.inp 49.2731937 OK ( 3.36 sec) 2gly_IT-NEB.inp 0.3851882846 OK ( 2.80 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/NEB/regtest-1 (163 of 204) done in 12.83 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.010674466 OK ( 7.31 sec) HeH-cdft-state-1.inp 0.04840644457 OK ( 9.79 sec) HeH-cdft-state-2-reversed.inp -1.819391902 OK ( 10.61 sec) HeH-mixed-cdft-reversed-1.inp 616.6416036 OK ( 2.53 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-cdft-3-1 (164 of 204) done in 30.24 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-13 pc-222.inp -17.62196412 OK ( 14.79 sec) check_ex_14.inp 0.005020140884 OK ( 0.30 sec) test_ex_14.inp 0.005020140884 OK ( 0.31 sec) si_muc_cell_opt.inp -2.722228621 OK ( 0.36 sec) H2O2_auto_excl.inp 1.344430914 OK ( 0.25 sec) H2O2_topo_excl.inp 1.351188671 OK ( 0.24 sec) SF6_auto_excl.inp 0.03655409037 OK ( 0.25 sec) SF6_topo_excl.inp 0.0505048798 OK ( 0.26 sec) Pt_1H2O_eam_tersoff.inp -0.323317212 OK ( 0.28 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-13 (165 of 204) done in 17.03 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/NEB/regtest-3 2gly_IT-NEB.inp -0.2521819866 OK ( 2.38 sec) 2gly_IT-NEB-res.inp 0.3851882846 OK ( 2.64 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/NEB/regtest-3 (166 of 204) done in 5.01 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-nonortho graphite.inp -19.52493251 OK ( 4.96 sec) graphite2.inp -19.72729669 OK ( 6.52 sec) graphite3.inp -19.52493251 OK ( 5.24 sec) graphite-stm.inp - OK ( 62.72 sec) graphite-lumo.inp -15.51703 OK ( 12.51 sec) graph_b111.inp 21.59561879 OK ( 114.59 sec) graph_b111_gapw.inp 17.06607697 OK ( 144.54 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-nonortho (167 of 204) done in 351.08 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/SE/regtest-3-1 H2O-MNDO-2.inp -351.4214511 OK ( 1.23 sec) H-0.inp -0.3192583848 OK ( 0.33 sec) H2-0.inp -0.9932808812 OK ( 0.49 sec) H2.inp -0.03730516777 OK ( 0.56 sec) H2O-MNDO.inp -12.91304835 OK ( 1.60 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/SE/regtest-3-1 (168 of 204) done in 4.21 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-pao-3 He_ref.inp -2.889334869 OK ( 3.47 sec) He_pao_initguess_exp.inp -2.888972913 OK ( 1.96 sec) He_pao_initguess_fock.inp -2.888972913 OK ( 1.93 sec) He_pao_initguess_rotinv.inp -2.888972913 OK ( 2.00 sec) He_pao_initguess_gth.inp -2.888972913 OK ( 1.98 sec) He_pao_initguess_equi.inp -2.888972913 OK ( 2.01 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-pao-3 (169 of 204) done in 13.33 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS C.inp -5.338630598 OK ( 21.71 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS (170 of 204) done in 21.71 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/TAMC/regtest dimer.inp -31.33601077 OK ( 24.91 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/TAMC/regtest (171 of 204) done in 24.91 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-lsroks O2.inp -31.43642997 OK ( 10.31 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-lsroks (172 of 204) done in 10.31 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-field efield.inp - OK ( 0.68 sec) dfield.inp - OK ( 0.45 sec) efield_md.inp 0.003747604587 OK ( 1.99 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-field (173 of 204) done in 3.11 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-linearscaling test-shrt.inp - OK ( 2.66 sec) w3-filter.inp -51.14051793 OK ( 5.72 sec) w3-filter-2.inp -78.3055508 OK ( 2.36 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-linearscaling (174 of 204) done in 10.74 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-optbas H2O-ref.inp -17.02896605 OK ( 9.49 sec) H2-ref.inp -1.118249892 OK ( 5.04 sec) opt-1.inp -469.16008 OK ( 11.18 sec) opt-2.inp -552.79835 OK ( 14.41 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-optbas (175 of 204) done in 40.13 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026 OK ( 6.47 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/QS/regtest-lrigpw (176 of 204) done in 6.47 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-nlmo pipek_C6H6.inp 177.2020587 OK ( 67.32 sec) Si-nlmos.inp 118.5296582 OK ( 83.13 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-nlmo (177 of 204) done in 150.45 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/FE/regtest-2 Solv_alch_chng.inp -7.320039266 OK ( 12.42 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/FE/regtest-2 (178 of 204) done in 12.42 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/FE/regtest-3 Solv_alch_chng.inp -7.297214097 OK ( 12.27 sec) Solv_alch_chng_res.inp -7.141371812 OK ( 9.81 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/FE/regtest-3 (179 of 204) done in 22.09 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/DFTB/regtest-vdw tb_uff.inp -5.754630732 OK ( 0.49 sec) tb_d3.inp -5.762887726 OK ( 0.55 sec) tb_d3bj.inp -5.76508212 OK ( 0.56 sec) tb_d2.inp -5.851630529 OK ( 0.49 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/DFTB/regtest-vdw (180 of 204) done in 2.09 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-gauss gsscs-gsscs.inp -0.1571932493 OK ( 0.26 sec) gss-gsscs.inp -0.1789539142 OK ( 0.24 sec) gss-gss.inp -0.1414271406 OK ( 0.23 sec) gss-pntcs.inp -0.1666364174 OK ( 0.24 sec) pntcs-gsscs.inp -0.2063489269 OK ( 0.25 sec) pntcs-pntcs.inp -0.2025709391 OK ( 0.23 sec) pnt-gsscs.inp -0.2137892929 OK ( 0.22 sec) pnt-gss.inp -0.1910652897 OK ( 0.23 sec) pnt-pntcs.inp -0.2068577256 OK ( 0.23 sec) pnt-pnt.inp -0.2059018994 OK ( 0.23 sec) gcd.gcd.inp -0.2374898971 OK ( 0.22 sec) gcd.pcd.inp -0.2108033655 OK ( 0.22 sec) gc_.gcd.inp -0.1953044272 OK ( 0.23 sec) gc_.gq_.inp -0.2404962634 OK ( 0.23 sec) gc_.pcd.inp -0.1867886024 OK ( 0.23 sec) g_d.g_d.inp 0.00289073679 OK ( 0.23 sec) g_d.p_d.inp 0.001676117357 OK ( 0.21 sec) pcd.gcd.inp -0.2108033655 OK ( 0.24 sec) pcd.pcd.inp -0.247802765 OK ( 0.21 sec) pc_.gcd.inp -0.1867886024 OK ( 0.22 sec) pc_.gq_.inp -0.2125465276 OK ( 0.22 sec) pc_.pcd.inp -0.1903379851 OK ( 0.22 sec) pc_.pq_.inp -0.2518713293 OK ( 0.22 sec) p_d.g_d.inp 0.001676117357 OK ( 0.19 sec) p_d.p_d.inp 0.00391208105 OK ( 0.15 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-gauss (181 of 204) done in 5.60 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-sto H2O_t1.inp -75.6596891 OK ( 21.32 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-sto (182 of 204) done in 21.32 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524 OK ( 4.83 sec) h2o_pbe_mom_s1.inp -16.95846444 OK ( 4.42 sec) h2o_pbe_mom_s2.inp -16.85959057 OK ( 4.90 sec) h2o_pbe_mom_s3.inp -16.81975343 OK ( 4.39 sec) h2o_pbe_t1.inp -16.96729858 OK ( 5.58 sec) h2o_pbe_mom_t2.inp -16.87080862 OK ( 3.99 sec) h2o_pbe_mom_t3.inp -16.82720533 OK ( 3.49 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-mom-1 (183 of 204) done in 31.60 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.41829 OK ( 1.94 sec) CH3OH_periodic.inp 2.456029 OK ( 1.87 sec) graphite.inp -1.073313 OK ( 10.07 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 1.86 sec) graphite_REPEAT.inp 0.006058 OK ( 9.75 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-properties/resp (184 of 204) done in 25.49 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-16 test_gal19.inp -2.717713309 OK ( 4.54 sec) test_gal21.inp -2.729695005 OK ( 6.72 sec) test_npt_ia.inp 3.35 OK ( 1.93 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/Fist/regtest-16 (185 of 204) done in 13.19 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131514 OK ( 14.75 sec) c8_broy.inp -43.77621009 OK ( 20.66 sec) c8_broy_gop.inp -44.22132785 OK ( 36.98 sec) c8_broy_gapw.inp -41.31719461 OK ( 29.74 sec) c8_broy_gapw_gop.inp -41.82739237 OK ( 58.87 sec) Ne_nlcc_md.inp -70.15254024 OK ( 26.70 sec) c8_broy_elpa.inp -43.77621009 OK ( 19.59 sec) Ne_GAPW_nlcc_md.inp -70.17028026 OK ( 24.86 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gpw-6-4 (186 of 204) done in 232.15 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-4 H2O-delta-mag.inp -17.1781662 OK ( 18.90 sec) H2O-delta-lenrep.inp -17.17816512 OK ( 20.61 sec) H2O-vg.inp -17.17816524 OK ( 14.85 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-4 (187 of 204) done in 54.36 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 43.64 sec) H2-vib_tc.inp -5.75148845 OK ( 42.11 sec) N2_raman.inp 2662.743559 OK ( 64.91 sec) H2O-2.inp -17.14619645 OK ( 2.56 sec) H2O-3.inp -17.14553123 OK ( 3.06 sec) H2O-4.inp -17.14677585 OK ( 2.83 sec) ZrO.inp -62.20561058 OK ( 2.01 sec) Ar-12.inp -21.04252 OK ( 2.87 sec) Ar-13.inp -21.12624107 OK ( 2.67 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gpw-2-1 (188 of 204) done in 166.65 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-almo-trustr BN-cg.inp -101.7013857 OK ( 112.21 sec) FHchain-dogleg.inp -99.28298486 OK ( 169.49 sec) water-ionic-md-cauchy.inp -33.94233707 OK ( 30.27 sec) ice-block-diag-trustr.inp -137.5573045 OK ( 94.40 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-almo-trustr (189 of 204) done in 406.37 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.213709 OK ( 48.73 sec) si8_lsd_broy_wc_list.inp 992.1693046 OK ( 49.46 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824 OK ( 42.93 sec) si8_lsd_broy_fm0.2.inp -0.050162 OK ( 38.01 sec) c8_kerker.inp -44.11857063 OK ( 7.54 sec) c8_pmix.inp -43.56688834 OK ( 6.97 sec) c8_pmix_gapw.inp -41.11266625 OK ( 9.61 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gpw-6-3 (190 of 204) done in 203.25 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-kp-3 cc1.inp -45.38964267 OK ( 241.53 sec) bn1.inp 27 OK ( 3.64 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-kp-3 (191 of 204) done in 245.17 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-bs cu2cl6_m1_std.inp -183.7748283 OK ( 87.43 sec) cu2cl6_m3_std.inp -169.4314833 OK ( 89.11 sec) cu2cl6_m1_clp6cud9.inp -183.9892066 OK ( 86.38 sec) cu2cl6_m3_clp6cud9.inp -183.7605197 OK ( 65.86 sec) o2.inp -31.67129697 OK ( 44.21 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-bs (192 of 204) done in 372.98 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gapw-ext H2S-e1.inp -11.30826769 OK ( 16.38 sec) H2S-e2.inp -11.30826685 OK ( 19.31 sec) H2S-e3.inp -11.30821434 OK ( 26.88 sec) H2S-e4.inp -11.3081816 OK ( 68.92 sec) H2O-e1.inp -17.16408671 OK ( 8.58 sec) H2O-e2.inp -17.16377544 OK ( 4.32 sec) H2O-e3.inp -17.16475812 OK ( 2.76 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gapw-ext (193 of 204) done in 147.15 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/QS/regtest-shell-pol input_rigid.inp -178.8364924 OK ( 100.97 sec) input_shell.inp -178.8364924 OK ( 78.33 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QMMM/QS/regtest-shell-pol (194 of 204) done in 179.29 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-LnPP2 cecl3.inp -76.26444517 OK ( 21.42 sec) prcl3.inp -78.7082075 OK ( 19.45 sec) ndcl3.inp -79.41308546 OK ( 19.73 sec) pmcl3.inp -79.53254267 OK ( 18.28 sec) smcl3.inp -80.39710558 OK ( 19.64 sec) eucl3.inp -81.11343425 OK ( 19.14 sec) gdcl3.inp -81.26675623 OK ( 18.58 sec) tbcl3.inp -81.8108705 OK ( 16.83 sec) dycl3.inp -83.17136752 OK ( 16.07 sec) hocl3.inp -83.04046424 OK ( 13.52 sec) ercl3.inp -83.19729687 OK ( 14.40 sec) tmcl3.inp -83.32174717 OK ( 12.99 sec) ybcl3.inp -84.95478989 OK ( 12.60 sec) lucl3.inp -85.69230335 OK ( 12.61 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-LnPP2 (195 of 204) done in 235.28 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216 OK ( 44.39 sec) si8_broy_kry.inp -31.0653445 OK ( 70.14 sec) si8_broy_kry_r.inp -31.06537127 OK ( 130.00 sec) H2O-meta-mindisp.inp -17.14429286 OK ( 23.40 sec) H2O-meta-mindisp2.inp -17.15000414 OK ( 22.44 sec) si8_broy_lsd.inp -31.14863008 OK ( 57.42 sec) md-01.inp -1.163861679 OK ( 17.13 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gpw-7 (196 of 204) done in 364.91 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-almo-2 almo-fullx.inp -137.6538696 OK ( 26.26 sec) almo-no-deloc.inp -137.5573048 OK ( 24.77 sec) s-almo-no-deloc.inp -376.101217 OK ( 44.58 sec) s-almo-no-deloc-odd-ne.inp -115.2556113 OK ( 44.78 sec) FH-chain.inp -98.10832 OK ( 20.33 sec) ion-pair.inp -115.0062796 OK ( 229.92 sec) LiF.inp -127.5393195 OK ( 162.01 sec) zero-electron-frag.inp -98.72860526 OK ( 38.30 sec) matrix-iterate.inp -127.3791245 OK ( 163.34 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-almo-2 (197 of 204) done in 754.29 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 123.22 sec) hbn3_1h2o_ff_pyz.inp 29.6955615 OK ( 122.92 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 126.97 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 107.39 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 75.75 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-slab (198 of 204) done in 556.25 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.055225 OK ( 96.18 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885699 OK ( 95.61 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272 OK ( 96.11 sec) si8_noort_broy_wc_direct_ene.inp 555.1771783 OK ( 81.97 sec) si8_lsd_broy_stm.inp -30.92831595 OK ( 42.95 sec) si8_lsd_broy_wc_ene.inp 1440.465569 OK ( 31.75 sec) si8_lsd_broy_wc.inp 2032.378847 OK ( 31.62 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gpw-6-2 (199 of 204) done in 476.19 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 1.95 sec) si8_broy_stm.inp -30.92831595 OK ( 33.35 sec) si8_broy_wc.inp 1902.345367 OK ( 24.48 sec) si8_broy_wc_crazy.inp 149.4749286 OK ( 23.85 sec) si8_broy_wc_crazy_ene.inp 154.1072049 OK ( 24.41 sec) si8_broy_dav_t300.inp -30.97124289 OK ( 44.41 sec) si8_broy_dav_t300_r.inp -31.06536105 OK ( 67.26 sec) si8_broy_dav_t5000_r.inp -31.15851464 OK ( 41.83 sec) si8_broy_dav_t300_lsd.inp -30.97300207 OK ( 86.62 sec) si8_broy_std_md.inp -31.06548771 OK ( 104.23 sec) si8_broy_dav_md.inp -31.07283551 OK ( 109.14 sec) si8_broy_davsparse_md.inp -31.06607603 OK ( 99.44 sec) si8_broy_ch.inp -30.95911274 OK ( 92.39 sec) mao_1.inp -34.30168602 OK ( 44.01 sec) mao_2.inp -34.30168602 OK ( 39.00 sec) mao_3.inp -34.30168602 OK ( 34.25 sec) mao_4.inp -16.76483187 OK ( 29.37 sec) mao_5.inp -17.15424637 OK ( 8.65 sec) local_energy.inp -34.30165996 OK ( 11.31 sec) local_stress.inp -31.06560243 OK ( 89.90 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gpw-8 (200 of 204) done in 1009.84 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-dft-filtermat Si_bulk8.inp -31.29782164 OK ( 108.59 sec) Si_bulk8-2.inp -31.29782164 OK ( 98.23 sec) Si_bulk8-3.inp -31.29782164 OK ( 69.62 sec) Si_bulk8-4.inp -31.29782164 OK ( 69.41 sec) Si_bulk8-5.inp -31.29782164 OK ( 69.33 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-dft-filtermat (201 of 204) done in 415.18 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-stress LiH-stress-lda-rks.inp 0.01432163169 OK ( 23.50 sec) LiH-stress-lda-uks.inp -0.05413312336 OK ( 26.79 sec) LiH-stress-pbe-rks.inp 0.3105924288 OK ( 30.04 sec) LiH-stress-pbe-uks.inp 0.1150907443 OK ( 43.30 sec) SiC-stress-pbe-nlcc.inp -18.46323671 OK ( 30.69 sec) SiC-stress-tpss.inp 1.331450561 OK ( 186.74 sec) SiC-stress-br89.inp -5.122234096 OK ( 108.91 sec) LiH-stress-pbe-uks-vdW.inp -0.26652349 OK ( 28.80 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-stress (202 of 204) done in 478.77 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gpw-5 si8_pmix.inp -31.29234301 OK ( 43.80 sec) si8_kerker.inp -31.15224295 OK ( 41.42 sec) si8_pulay.inp -31.16058546 OK ( 43.07 sec) si8_broy.inp -31.14863008 OK ( 45.59 sec) si8_pulay_md.inp -31.16216175 OK ( 153.40 sec) si8_pulay_skip.inp -31.16145405 OK ( 81.29 sec) si8_pulay_reduce.inp -31.16058546 OK ( 39.63 sec) si8_pulay_restore.inp -31.16058546 OK ( 29.37 sec) si8_pulay_inverse.inp -31.16058546 OK ( 28.92 sec) si8_pulay_inv_dbcsr.inp -31.16058546 OK ( 28.89 sec) si8_pulay_off.inp -33.01431208 OK ( 28.86 sec) si8_pmix_nosmear_mocubes.inp -31.18760297 OK ( 28.84 sec) si8_pulay_mocubes.inp -31.16058546 OK ( 28.79 sec) si7c_kerker_test4.inp -32.89224024 OK ( 30.43 sec) si7c_kerker_test4_nopmix.inp -32.96309487 OK ( 30.43 sec) si7c_pulay_gapw.inp -32.83223838 OK ( 41.67 sec) si7c_broy_gapw.inp -32.75458171 OK ( 47.29 sec) si7c_broy_gapw_a04_atomic.inp -32.8400475 OK ( 58.63 sec) si7c_broy_gapw_a04_restart.inp -32.70494374 OK ( 8.31 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202169 OK ( 58.50 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-gpw-5 (203 of 204) done in 897.12 sec >>> /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-5 H2O-dens-pulse-1.inp - RUNTIME FAIL ( 5.64 sec) H2O-dens-pulse-2.inp - RUNTIME FAIL ( 4.43 sec) H2O-dens-pulse-3.inp - RUNTIME FAIL ( 4.45 sec) H2O-dens-pulse-4.inp - RUNTIME FAIL ( 5.03 sec) H2O-dens-pulse-5.inp - RUNTIME FAIL ( 5.70 sec) H2O-uks-dens-pulse-1.inp - RUNTIME FAIL ( 7.13 sec) H2O-uks-dens-pulse-2.inp - RUNTIME FAIL ( 7.09 sec) H2O-uks-dens-pulse-3.inp - RUNTIME FAIL ( 7.90 sec) H2O-uks-dens-pulse-4.inp - RUNTIME FAIL ( 7.09 sec) H2O-uks-dens-pulse-5.inp - RUNTIME FAIL ( 7.14 sec) H2O-charged-dens-pulse-1.inp - RUNTIME FAIL ( 8.46 sec) H2O-charged-dens-pulse-2.inp - RUNTIME FAIL ( 8.49 sec) H2O-charged-dens-pulse-3.inp - RUNTIME FAIL ( 8.59 sec) H2O-charged-dens-pulse-4.inp - RUNTIME FAIL ( 8.53 sec) H2O-charged-dens-pulse-5.inp - RUNTIME FAIL ( 8.50 sec) H2O-wfn-mix-dens-pulse-1.inp - RUNTIME FAIL ( 59.85 sec) H2O-mom-dens-pulse-1.inp -16.77310344 OK ( 41.53 sec) H2O-periodic-dens-pulse-1.inp - RUNTIME FAIL ( 17.10 sec) H2O-periodic-dens-pulse-2.inp - RUNTIME FAIL ( 17.16 sec) si8-smearing-rtp-dens.inp - RUNTIME FAIL ( 107.81 sec) si8-smearing-rtp-dens-pulse-1.inp - RUNTIME FAIL ( 88.07 sec) H2O-dens-restart.inp -17.17842705 OK ( 3.22 sec) H2O-uks-dens-restart.inp -17.17842705 OK ( 5.61 sec) H2O-charged-dens-restart.inp -16.81087707 OK ( 5.61 sec) H2O-periodic-dens-restart.inp -17.17819966 OK ( 12.02 sec) si8-smearing-rtp-dens-restart.inp -32.37909123 OK ( 88.91 sec) <<< /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-5 (204 of 204) done in 551.07 sec ------------------------------- Errors --------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ls-rtp/H2O-ls-emd.inp.out *** SCF run converged in 19 steps *** Electronic density on regular grids: -7.9999671972 0.0000328028 Core density on regular grids: 8.0000221637 0.0000221637 Total charge density on r-space grids: 0.0000549665 Total charge density g-space grids: 0.0000549665 Overlap energy of the core charge distribution: 0.00000006763447 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.87705164782351 Hartree energy: 18.50760991648846 Exchange-correlation energy: -4.12658396161981 Total energy: -17.08907732641103 outer SCF iter = 2 RMS gradient = 0.47E-06 energy = -17.0890773264 outer SCF loop converged in 2 iterations or 39 steps Lanczos converged: T threshold: 0.100E-07 Est. extremal eigenvalues: 0.432E+01 0.309E-01 Est. condition number : 0.140E+03 Order= 3 NS sqrt iter 1 1.00000000 0.108E+01 0.003 10.356 NS sqrt iter 2 1.00000000 0.715E+00 0.003 12.452 NS sqrt iter 3 1.00000000 0.444E+00 0.003 13.071 NS sqrt iter 4 1.00000000 0.218E+00 0.003 12.338 NS sqrt iter 5 1.00000000 0.386E-01 0.003 12.992 NS sqrt iter 6 1.00000000 0.339E-03 0.003 13.130 NS sqrt iter 7 1.00000000 0.372E-09 0.003 9.687 Symmetrizing Results Final NS sqrt iter 7 1.00000000 0.730E-15 Creating energy windows. Fermi level: -0.23199022114836521 Printing Energy Levels from -0.90724293939157474 to 2.3736257681890334 Energy Level: -0.7431995040 Number of states: 1 Occupation: 1.99999999999962 Grid Density 1.00000401482274 Energy Level: -0.4151126333 Number of states: 2 Occupation: 3.99999999999960 Grid Density 2.00000531498236 Energy Level: -0.0870257625 Number of states: 2 Occupation: 1.99999999999920 Grid Density 1.99998011140735 Energy Level: 0.2410611083 Number of states: 1 Occupation: 0.00000000000105 Grid Density 0.99998749416602 Energy Level: 0.5691479790 Number of states: 3 Occupation: 0.00000000000012 Grid Density 2.99999703380626 Energy Level: 0.8972348498 Number of states: 2 Occupation: 0.00000000000034 Grid Density 1.99996812938963 Energy Level: 1.2253217205 Number of states: 1 Occupation: 0.00000000000005 Grid Density 1.00002203908199 Energy Level: 1.5534085913 Number of states: 3 Occupation: 0.00000000000001 Grid Density 3.00000011757160 Energy Level: 1.8814954621 Number of states: 0 Occupation: 0.00000000000000 Grid Density 0.00000000000000 Energy Level: 2.2095823328 Number of states: 1 Occupation: 0.00000000000000 Grid Density 1.00000322671882 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.800343 -0.800343 2 H 2 0.599830 0.400170 3 H 2 0.599827 0.400173 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.123 -1.123 2 H 2 1.000 0.438 0.562 3 H 2 1.000 0.438 0.562 Total Charge 0.002 !-----------------------------------------------------------------------------! MOMENTS The electric/magnetic moments are written to file: H2O-ls-EMD-output-moments-1_0.dat ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.089077326411029 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f0018757ad0 in ??? #1 0x7f0018756c35 in ??? #2 0x7f00183fd51f in ??? #3 0x558c0588f67f in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:251 #4 0x558c0589024e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #5 0x558c0588b7f9 in qs_mol_dyn_low at /opt/cp2k/src/motion/md_run.F:365 #6 0x558c0588c9c2 in __md_run_MOD_qs_mol_dyn at /opt/cp2k/src/motion/md_run.F:149 #7 0x558c056d916f in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:389 #8 0x558c056d321a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #9 0x558c056c1e1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #10 0x558c056c1f8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp.out Leaving inner SCF loop after reaching 2 steps. Electronic density on regular grids: -7.9999453024 0.0000546976 Core density on regular grids: 8.0000221637 0.0000221637 Total charge density on r-space grids: 0.0000768613 Total charge density g-space grids: 0.0000768613 Overlap energy of the core charge distribution: 0.00000006763447 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 13.86151996328344 Hartree energy: 17.98289999543681 Exchange-correlation energy: -4.22274002176506 Total energy: -16.72547499214800 *** WARNING in qs_scf.F:601 :: SCF run NOT converged *** Lanczos converged: T threshold: 0.100E-07 Est. extremal eigenvalues: 0.432E+01 0.309E-01 Est. condition number : 0.140E+03 Order= 3 NS sqrt iter 1 1.00000000 0.108E+01 0.003 9.617 NS sqrt iter 2 1.00000000 0.715E+00 0.003 12.410 NS sqrt iter 3 1.00000000 0.444E+00 0.003 12.456 NS sqrt iter 4 1.00000000 0.218E+00 0.003 12.503 NS sqrt iter 5 1.00000000 0.386E-01 0.003 12.557 NS sqrt iter 6 1.00000000 0.339E-03 0.003 12.398 NS sqrt iter 7 1.00000000 0.372E-09 0.003 9.692 Symmetrizing Results Final NS sqrt iter 7 1.00000000 0.730E-15 Creating energy windows. Fermi level: -0.11513222193487248 Printing Energy Levels from -0.51513222193487251 to 0.28486777806512753 Energy Level: -0.4751322219 Number of states: 0 Occupation: 0.00000000000000 Grid Density 0.00000000000000 Energy Level: -0.3951322219 Number of states: 1 Occupation: 1.85338790969137 Grid Density 0.99999033558770 Energy Level: -0.3151322219 Number of states: 0 Occupation: 0.00000000000000 Grid Density 0.00000000000000 Energy Level: -0.2351322219 Number of states: 0 Occupation: 0.00000000000000 Grid Density 0.00000000000000 Energy Level: -0.1551322219 Number of states: 1 Occupation: 1.94952265528669 Grid Density 1.00001017670445 Energy Level: -0.0751322219 Number of states: 1 Occupation: 1.97097320754154 Grid Density 0.99998238499213 Energy Level: 0.0048677781 Number of states: 1 Occupation: 0.10932796834746 Grid Density 1.00000842515518 Energy Level: 0.0848677781 Number of states: 0 Occupation: 0.00000000000000 Grid Density 0.00000000000000 Energy Level: 0.1648677781 Number of states: 1 Occupation: 0.04323182798273 Grid Density 0.99998831476398 Energy Level: 0.2448677781 Number of states: 0 Occupation: 0.00000000000000 Grid Density 0.00000000000000 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 7.079384 -1.079384 2 H 2 0.468911 0.531089 3 H 2 0.451705 0.548295 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.095 -1.095 2 H 2 1.000 0.500 0.500 3 H 2 1.000 0.396 0.604 Total Charge 0.009 !-----------------------------------------------------------------------------! MOMENTS The electric/magnetic moments are written to file: H2O-ls-EMD-ewindow-output-moments-1_0.dat ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -16.725474992147998 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fa4b89b6ad0 in ??? #1 0x7fa4b89b5c35 in ??? #2 0x7fa4b865c51f in ??? #3 0x56120828167f in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:251 #4 0x56120828224e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #5 0x56120827d7f9 in qs_mol_dyn_low at /opt/cp2k/src/motion/md_run.F:365 #6 0x56120827e9c2 in __md_run_MOD_qs_mol_dyn at /opt/cp2k/src/motion/md_run.F:149 #7 0x5612080cb16f in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:389 #8 0x5612080c521a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #9 0x5612080b3e1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #10 0x5612080b3f8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ls-rtp/H2O-ls-emd-ngs.inp.out Overlap energy of the core charge distribution: 0.00000006763447 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 13.86151996328344 Hartree energy: 17.98289999543681 Exchange-correlation energy: -4.22274002176506 Total energy: -16.72547499214800 outer SCF iter = 1 RMS gradient = 0.20E+00 energy = -16.7254749921 ----------------------------------- OT --------------------------------------- Allowing for rotations Minimizer : CG : conjugate gradient Preconditioner : FULL_KINETIC : inversion of T + eS Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.20000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.15E+00 0.3 0.15066343 -16.8763580990 -4.81E-01 2 OT LS 0.19E+00 0.1 -17.0176766147 Leaving inner SCF loop after reaching 2 steps. Electronic density on regular grids: -7.9999638899 0.0000361101 Core density on regular grids: 8.0000221637 0.0000221637 Total charge density on r-space grids: 0.0000582737 Total charge density g-space grids: 0.0000582737 Overlap energy of the core charge distribution: 0.00000006763447 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.38100857540560 Hartree energy: 18.97289144460362 Exchange-correlation energy: -4.02442170561467 Total energy: -17.01767661470863 outer SCF iter = 2 RMS gradient = 0.15E+00 energy = -17.0176766147 outer SCF loop FAILED to converge after 2 iterations or 4 steps *** WARNING in qs_scf.F:601 :: SCF run NOT converged *** !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.661816 -0.661816 2 H 2 0.780658 0.219342 3 H 2 0.557527 0.442473 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.128 -1.128 2 H 2 1.000 0.468 0.532 3 H 2 1.000 0.402 0.598 Total Charge 0.003 !-----------------------------------------------------------------------------! MOMENTS The electric/magnetic moments are written to file: H2O-ls-EMD-ngs-output-moments-1_0.dat ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.017676614708627 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f4032adfad0 in ??? #1 0x7f4032adec35 in ??? #2 0x7f403278551f in ??? #3 0x557a058b067f in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:251 #4 0x557a058b124e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #5 0x557a058ac7f9 in qs_mol_dyn_low at /opt/cp2k/src/motion/md_run.F:365 #6 0x557a058ad9c2 in __md_run_MOD_qs_mol_dyn at /opt/cp2k/src/motion/md_run.F:149 #7 0x557a056fa16f in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:389 #8 0x557a056f421a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #9 0x557a056e2e1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #10 0x557a056e2f8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ls-rtp/H2O-ls-rtp.inp.out Total energy: -17.08906945632341 outer SCF iter = 1 RMS gradient = 0.83E-03 energy = -17.0890694563 ----------------------------------- OT --------------------------------------- Allowing for rotations Minimizer : CG : conjugate gradient Preconditioner : FULL_KINETIC : inversion of T + eS Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.20000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.15E+00 0.3 0.00049966 -17.0890725271 -8.05E-06 2 OT LS 0.28E+00 0.1 -17.0890744006 3 OT CG 0.28E+00 0.2 0.00032906 -17.0890749360 -2.41E-06 4 OT LS 0.46E+00 0.1 -17.0890763801 5 OT CG 0.46E+00 0.2 0.00021579 -17.0890766269 -1.69E-06 6 OT LS 0.35E+00 0.1 -17.0890771304 7 OT CG 0.35E+00 0.2 0.00008909 -17.0890771830 -5.56E-07 8 OT LS 0.43E+00 0.1 -17.0890772950 9 OT CG 0.43E+00 0.2 0.00004876 -17.0890772989 -1.16E-07 10 OT LS 0.22E+00 0.1 -17.0890773002 11 OT CG 0.22E+00 0.2 0.00002578 -17.0890773166 -1.77E-08 12 OT LS 0.36E+00 0.1 -17.0890773235 13 OT CG 0.36E+00 0.2 0.00001020 -17.0890773247 -8.13E-09 14 OT LS 0.44E+00 0.1 -17.0890773262 15 OT CG 0.44E+00 0.2 0.00000293 -17.0890773262 -1.55E-09 16 OT LS 0.48E+00 0.1 -17.0890773264 17 OT CG 0.48E+00 0.2 0.00000126 -17.0890773264 -1.40E-10 18 OT LS 0.42E+00 0.1 -17.0890773264 19 OT CG 0.42E+00 0.2 0.00000047 -17.0890773264 -2.26E-11 *** SCF run converged in 19 steps *** Electronic density on regular grids: -7.9999671972 0.0000328028 Core density on regular grids: 8.0000221637 0.0000221637 Total charge density on r-space grids: 0.0000549665 Total charge density g-space grids: 0.0000549665 Overlap energy of the core charge distribution: 0.00000006763447 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.87705164782351 Hartree energy: 18.50760991648846 Exchange-correlation energy: -4.12658396161981 Total energy: -17.08907732641103 outer SCF iter = 2 RMS gradient = 0.47E-06 energy = -17.0890773264 outer SCF loop converged in 2 iterations or 39 steps !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.800343 -0.800343 2 H 2 0.599830 0.400170 3 H 2 0.599827 0.400173 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.123 -1.123 2 H 2 1.000 0.438 0.562 3 H 2 1.000 0.438 0.562 Total Charge 0.002 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.089077326411029 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fd2ba235ad0 in ??? #1 0x7fd2ba234c35 in ??? #2 0x7fd2b9edb51f in ??? #3 0x55e54edd467f in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:251 #4 0x55e54edd524e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #5 0x55e54ec1df97 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:383 #6 0x55e54ec1821a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #7 0x55e54ec06e1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #8 0x55e54ec06f8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp.out 10 OT LS 0.22E+00 0.1 -17.0890773002 11 OT CG 0.22E+00 0.2 0.00002578 -17.0890773166 -1.77E-08 12 OT LS 0.36E+00 0.1 -17.0890773235 13 OT CG 0.36E+00 0.2 0.00001020 -17.0890773247 -8.13E-09 14 OT LS 0.44E+00 0.1 -17.0890773262 15 OT CG 0.44E+00 0.2 0.00000293 -17.0890773262 -1.55E-09 16 OT LS 0.48E+00 0.1 -17.0890773264 17 OT CG 0.48E+00 0.2 0.00000126 -17.0890773264 -1.40E-10 18 OT LS 0.42E+00 0.1 -17.0890773264 19 OT CG 0.42E+00 0.2 0.00000047 -17.0890773264 -2.26E-11 *** SCF run converged in 19 steps *** Electronic density on regular grids: -7.9999671972 0.0000328028 Core density on regular grids: 8.0000221637 0.0000221637 Total charge density on r-space grids: 0.0000549665 Total charge density g-space grids: 0.0000549665 Overlap energy of the core charge distribution: 0.00000006763447 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.87705164782351 Hartree energy: 18.50760991648846 Exchange-correlation energy: -4.12658396161981 Total energy: -17.08907732641103 outer SCF iter = 2 RMS gradient = 0.47E-06 energy = -17.0890773264 outer SCF loop converged in 2 iterations or 39 steps Lanczos converged: T threshold: 0.100E-07 Est. extremal eigenvalues: 0.432E+01 0.309E-01 Est. condition number : 0.140E+03 Order= 3 NS sqrt iter 1 1.00000000 0.108E+01 0.003 10.304 NS sqrt iter 2 1.00000000 0.715E+00 0.003 12.557 NS sqrt iter 3 1.00000000 0.444E+00 0.003 12.883 NS sqrt iter 4 1.00000000 0.218E+00 0.003 12.318 NS sqrt iter 5 1.00000000 0.386E-01 0.003 12.469 NS sqrt iter 6 1.00000000 0.339E-03 0.003 12.052 Symmetrizing Results Final NS sqrt iter 6 1.00000000 0.440E-06 Creating energy windows. Fermi level: -0.23199022114836448 Printing Energy Levels from -0.73199022114836443 to 0.26800977885163552 Energy Level: -0.6319902211 Number of states: 0 Occupation: 0.00000000000000 Grid Density 0.00000000000000 Energy Level: -0.4319902211 Number of states: 1 Occupation: 1.99999999755899 Grid Density 0.99998293816809 Energy Level: -0.2319902211 Number of states: 2 Occupation: 3.99999999663545 Grid Density 1.99999664274316 Energy Level: -0.0319902211 Number of states: 1 Occupation: 0.00000000000014 Grid Density 1.00000560764075 Energy Level: 0.1680097789 Number of states: 1 Occupation: 0.00000000000105 Grid Density 0.99998748906386 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.800343 -0.800343 2 H 2 0.599830 0.400170 3 H 2 0.599827 0.400173 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.123 -1.123 2 H 2 1.000 0.438 0.562 3 H 2 1.000 0.438 0.562 Total Charge 0.002 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.089077326411029 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fe214038ad0 in ??? #1 0x7fe214037c35 in ??? #2 0x7fe213cde51f in ??? #3 0x55a21b69a67f in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:251 #4 0x55a21b69b24e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #5 0x55a21b6967f9 in qs_mol_dyn_low at /opt/cp2k/src/motion/md_run.F:365 #6 0x55a21b6979c2 in __md_run_MOD_qs_mol_dyn at /opt/cp2k/src/motion/md_run.F:149 #7 0x55a21b4e416f in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:389 #8 0x55a21b4de21a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #9 0x55a21b4cce1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #10 0x55a21b4ccf8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny-rt-restart.inp.out ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ The specified OLD file cannot be opened. It * * | does not exist. Data directory path: /opt/cp2k/data * * O/| * * /| | * * / \ common/cp_files.F:396 * ******************************************************************************* ===== Routine Calling Stack ===== 2 handle_ext_restart 1 check_cp2k_input Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f1d5c28aad0 in ??? #1 0x7f1d5c289c35 in ??? #2 0x7f1d5bf3051f in ??? #3 0x7f1d5bf84a7c in ??? #4 0x7f1d5bf30475 in ??? #5 0x7f1d5bf167f2 in ??? #6 0x562beb8f81bd in __machine_MOD_m_abort at /opt/cp2k/src/base/machine.F:289 #7 0x562beb8f4e10 in __message_passing_MOD_mp_abort at /opt/cp2k/src/mpiwrap/message_passing.F:1210 #8 0x562beb87f49c in __cp_error_handling_MOD_cp_abort_handler at /opt/cp2k/src/common/cp_error_handling.F:73 #9 0x562beb8f69f1 in __base_hooks_MOD_cp_abort at /opt/cp2k/src/base/base_hooks.F:76 #10 0x562beb8f6313 in __base_hooks_MOD_cp__b at /opt/cp2k/src/base/base_hooks.F:180 #11 0x562beb80a85b in __cp_files_MOD_open_file at /opt/cp2k/src/common/cp_files.F:396 #12 0x562beb56981b in __cp_parser_types_MOD_parser_create at /opt/cp2k/src/input/cp_parser_types.F:209 #13 0x562be93f44e0 in handle_ext_restart at /opt/cp2k/src/input_cp2k_check.F:322 #14 0x562be93f933a in __input_cp2k_check_MOD_check_cp2k_input at /opt/cp2k/src/input_cp2k_check.F:83 #15 0x562be882e310 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:235 #16 0x562be882921a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #17 0x562be8817e1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #18 0x562be8817f8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp.out Energy Level: 2.1275606151 Number of states: 0 Occupation: 0.00000000000000 Energy Level: 2.1603693022 Number of states: 1 Occupation: 0.00000000000000 Energy Level: 2.1931779893 Number of states: 0 Occupation: 0.00000000000000 Energy Level: 2.2259866763 Number of states: 0 Occupation: 0.00000000000000 Energy Level: 2.2587953634 Number of states: 0 Occupation: 0.00000000000000 Energy Level: 2.2916040505 Number of states: 0 Occupation: 0.00000000000000 Energy Level: 2.3244127376 Number of states: 0 Occupation: 0.00000000000000 Energy Level: 2.3572214247 Number of states: 0 Occupation: 0.00000000000000 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.800343 -0.800343 2 H 2 0.599830 0.400170 3 H 2 0.599827 0.400173 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.123 -1.123 2 H 2 1.000 0.438 0.562 3 H 2 1.000 0.438 0.562 Total Charge 0.002 !-----------------------------------------------------------------------------! Electronic kinetic energy: 13.57881882597370 LOWDIN POPULATION ANALYSIS # Atom Element Kind Atomic population Net charge 1 O 1 6.861705 -0.861705 2 H 2 0.569148 0.430852 3 H 2 0.569147 0.430853 # Total charge 8.000000 -0.000000 DDAP FULL DENSITY charges: Atom | Charge 1 O -0.748671 2 H 0.374363 3 H 0.374363 Total 0.000055 MOMENTS The electric/magnetic moments are written to file: H2O-ls-EMD-mixing-output-moments-1_0.dat Eigenvalues of the occupied subspace spin 1 --------------------------------------------- -0.90724294 -0.46106948 -0.31116092 -0.23199022 Fermi Energy [eV] : -6.312775 Lowest eigenvalues of the unoccupied subspace spin 1 --------------------------------------------- ----- ELF is computed on the real space grid ----- ELF is written in cube file format to the file: H2O-ls-EMD-mixing-ELF_S1-1_0.cube ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.089077326411029 *** WARNING in force_env_methods.F:405 :: To print the stress tensor *** *** switch on the virial evaluation with the keyword: STRESS_TENSOR *** Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f945e5f3ad0 in ??? #1 0x7f945e5f2c35 in ??? #2 0x7f945e29951f in ??? #3 0x557fa0e3d67f in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:251 #4 0x557fa0e3e24e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #5 0x557fa0e397f9 in qs_mol_dyn_low at /opt/cp2k/src/motion/md_run.F:365 #6 0x557fa0e3a9c2 in __md_run_MOD_qs_mol_dyn at /opt/cp2k/src/motion/md_run.F:149 #7 0x557fa0c8716f in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:389 #8 0x557fa0c8121a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #9 0x557fa0c6fe1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #10 0x557fa0c6ff8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp.out POISSON| Dirichlet region 1 POISSON| type : axis-aligned planar POISSON| applied potential : 0.3675E-03 [Eh/e] POISSON| Dirichlet region 2 POISSON| type : axis-aligned planar POISSON| applied potential : 0.3675E-03 [Eh/e] POISSON| ... Done. ------------------------------------------------------------------------------ POISSON| iter pres error nabs error E_hartree delta E POISSON| 1 0.3755E-04 0.1300E-01 17.1365411852 0.17E+02 POISSON| 2 0.1295E-04 0.3909E-04 17.1366927596 0.15E-03 POISSON| 3 0.1473E-05 0.1304E-04 17.1366941057 0.13E-05 POISSON| 4 0.2980E-06 0.1473E-05 17.1366939730 -0.13E-06 POISSON| Poisson solver converged in 4 iterations. 1 OT DIIS 0.80E-01 14.1 0.00300122 -21.0736850341 -2.11E+01 POISSON| iter pres error nabs error E_hartree delta E POISSON| 1 0.3758E-04 0.1300E-01 17.1279897886 -0.87E-02 POISSON| 2 0.1295E-04 0.3913E-04 17.1281408523 0.15E-03 POISSON| 3 0.1477E-05 0.1304E-04 17.1281422060 0.14E-05 POISSON| 4 0.2960E-06 0.1477E-05 17.1281420735 -0.13E-06 POISSON| Poisson solver converged in 4 iterations. 2 OT DIIS 0.80E-01 12.2 0.00158767 -21.0737136475 -2.86E-05 POISSON| iter pres error nabs error E_hartree delta E POISSON| 1 0.3631E-06 0.1178E-04 17.1187169973 -0.94E-02 POISSON| Poisson solver converged in 1 iteration. 3 OT DIIS 0.80E-01 5.6 0.00024957 -21.0737233702 -9.72E-06 POISSON| iter pres error nabs error E_hartree delta E POISSON| 1 0.1107E-06 0.1272E-05 17.1179928377 -0.72E-03 POISSON| Poisson solver converged in 1 iteration. 4 OT DIIS 0.80E-01 5.7 0.00004504 -21.0737252748 -1.90E-06 POISSON| iter pres error nabs error E_hartree delta E POISSON| 1 0.3363E-07 0.4947E-06 17.1183444871 0.35E-03 POISSON| Poisson solver converged in 1 iteration. 5 OT DIIS 0.80E-01 5.7 0.00002655 -21.0737256408 -3.66E-07 POISSON| iter pres error nabs error E_hartree delta E POISSON| 1 0.1425E-07 0.2304E-06 17.1181733069 -0.17E-03 POISSON| Poisson solver converged in 1 iteration. 6 OT DIIS 0.80E-01 5.8 0.00000021 -21.0737255254 1.15E-07 *** SCF run converged in 6 steps *** Electronic density on regular grids: -7.9999997205 0.0000002795 Core density on regular grids: 7.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000002789 Total charge density g-space grids: 0.0000002789 Overlap energy of the core charge distribution: 0.00000000000000 Self energy of the core charge distribution: -45.13516668382050 Core Hamiltonian energy: 10.59353780652468 Hartree energy: 17.11817330685087 Electric enthalpy: 17.11817310533060 Exchange-correlation energy: -3.65026975344871 Total energy: -21.07372552541393 outer SCF iter = 1 RMS gradient = 0.21E-06 energy = -21.0737255254 outer SCF loop converged in 1 iterations or 6 steps !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Ar 1 8.000000 0.000000 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Ar 1 8.000 8.000 0.000 Total Charge 0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -21.073725525413927 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f54ba498ad0 in ??? #1 0x7f54ba497c35 in ??? #2 0x7f54ba13e51f in ??? #3 0x56346929567f in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:251 #4 0x56346929624e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #5 0x5634690def97 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:383 #6 0x5634690d921a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #7 0x5634690c7e1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #8 0x5634690c7f8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-5/H2O-dens-pulse-1.inp.out - Primitive Cartesian functions: 21 - Cartesian basis functions: 24 - Spherical basis functions: 23 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF *** WARNING in pw_env_methods.F:737 :: The selected periodicities in the *** *** sections &CELL and &POISSON do not match *** Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.3 0.56950731 -17.0167907303 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.5 0.36057211 -17.0818849691 -6.51E-02 3 P_Mix/Diag. 0.40E+00 0.5 0.20403993 -17.1212031291 -3.93E-02 4 P_Mix/Diag. 0.40E+00 0.4 0.12289945 -17.1443220181 -2.31E-02 5 P_Mix/Diag. 0.40E+00 0.5 0.07300166 -17.1580362654 -1.37E-02 6 DIIS/Diag. 0.10E-02 0.5 0.04337558 -17.1662155188 -8.18E-03 7 DIIS/Diag. 0.84E-04 0.5 0.00009725 -17.1784270427 -1.22E-02 8 DIIS/Diag. 0.68E-04 0.5 0.00010434 -17.1784270434 -7.12E-10 9 DIIS/Diag. 0.60E-04 0.4 0.00005020 -17.1784270432 2.19E-10 10 DIIS/Diag. 0.75E-05 0.4 0.00000655 -17.1784270465 -3.32E-09 *** SCF run converged in 10 steps *** Electronic density on regular grids: -7.9999859038 0.0000140962 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 0.0000137544 Total charge density g-space grids: 0.0000137544 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.78593311647515 Hartree energy: 17.99881215543625 Exchange-correlation energy: -4.13028185943705 Total energy: -17.17842704647165 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.178427046471647 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f3ea2b5dad0 in ??? #1 0x7f3ea2b5cc35 in ??? #2 0x7f3ea280351f in ??? #3 0x55603b84e32d in __cp_fm_types_MOD_cp_fm_release at /opt/cp2k/src/fm/cp_fm_types.F:228 #4 0x55603b8596f7 in __cp_fm_vect_MOD_cp_fm_m1_dealloc_array_pointer at /opt/cp2k/src/fm/cp_fm_vect.F:58 #5 0x556038e60377 in __rt_propagation_types_MOD_rt_prop_release_mos at /opt/cp2k/src/rt_propagation_types.F:486 #6 0x556038c54995 in __rt_propagator_init_MOD_rt_initialize_rho_from_mos at /opt/cp2k/src/emd/rt_propagator_init.F:503 #7 0x556038b006bc in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:253 #8 0x556038b0124e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #9 0x556038949f97 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:383 #10 0x55603894421a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #11 0x556038932e1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #12 0x556038932f8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-5/H2O-dens-pulse-2.inp.out - Primitive Cartesian functions: 21 - Cartesian basis functions: 24 - Spherical basis functions: 23 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF *** WARNING in pw_env_methods.F:737 :: The selected periodicities in the *** *** sections &CELL and &POISSON do not match *** Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.2 0.56950731 -17.0167907303 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.4 0.36057211 -17.0818849691 -6.51E-02 3 P_Mix/Diag. 0.40E+00 0.4 0.20403993 -17.1212031291 -3.93E-02 4 P_Mix/Diag. 0.40E+00 0.4 0.12289945 -17.1443220181 -2.31E-02 5 P_Mix/Diag. 0.40E+00 0.4 0.07300166 -17.1580362654 -1.37E-02 6 DIIS/Diag. 0.10E-02 0.4 0.04337558 -17.1662155188 -8.18E-03 7 DIIS/Diag. 0.84E-04 0.4 0.00009725 -17.1784270427 -1.22E-02 8 DIIS/Diag. 0.68E-04 0.4 0.00010434 -17.1784270434 -7.12E-10 9 DIIS/Diag. 0.60E-04 0.4 0.00005020 -17.1784270432 2.19E-10 10 DIIS/Diag. 0.75E-05 0.4 0.00000655 -17.1784270465 -3.32E-09 *** SCF run converged in 10 steps *** Electronic density on regular grids: -7.9999859038 0.0000140962 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 0.0000137544 Total charge density g-space grids: 0.0000137544 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.78593311647515 Hartree energy: 17.99881215543625 Exchange-correlation energy: -4.13028185943705 Total energy: -17.17842704647165 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.178427046471647 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fa5e9ca2ad0 in ??? #1 0x7fa5e9ca1c35 in ??? #2 0x7fa5e994851f in ??? #3 0x556416e1f32d in __cp_fm_types_MOD_cp_fm_release at /opt/cp2k/src/fm/cp_fm_types.F:228 #4 0x556416e2a6f7 in __cp_fm_vect_MOD_cp_fm_m1_dealloc_array_pointer at /opt/cp2k/src/fm/cp_fm_vect.F:58 #5 0x556414431377 in __rt_propagation_types_MOD_rt_prop_release_mos at /opt/cp2k/src/rt_propagation_types.F:486 #6 0x556414225995 in __rt_propagator_init_MOD_rt_initialize_rho_from_mos at /opt/cp2k/src/emd/rt_propagator_init.F:503 #7 0x5564140d16bc in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:253 #8 0x5564140d224e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #9 0x556413f1af97 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:383 #10 0x556413f1521a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #11 0x556413f03e1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #12 0x556413f03f8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-5/H2O-dens-pulse-3.inp.out - Primitive Cartesian functions: 21 - Cartesian basis functions: 24 - Spherical basis functions: 23 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF *** WARNING in pw_env_methods.F:737 :: The selected periodicities in the *** *** sections &CELL and &POISSON do not match *** Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.2 0.56950731 -17.0167907303 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.4 0.36057211 -17.0818849691 -6.51E-02 3 P_Mix/Diag. 0.40E+00 0.4 0.20403993 -17.1212031291 -3.93E-02 4 P_Mix/Diag. 0.40E+00 0.4 0.12289945 -17.1443220181 -2.31E-02 5 P_Mix/Diag. 0.40E+00 0.4 0.07300166 -17.1580362654 -1.37E-02 6 DIIS/Diag. 0.10E-02 0.4 0.04337558 -17.1662155188 -8.18E-03 7 DIIS/Diag. 0.84E-04 0.4 0.00009725 -17.1784270427 -1.22E-02 8 DIIS/Diag. 0.68E-04 0.4 0.00010434 -17.1784270434 -7.12E-10 9 DIIS/Diag. 0.60E-04 0.4 0.00005020 -17.1784270432 2.19E-10 10 DIIS/Diag. 0.75E-05 0.4 0.00000655 -17.1784270465 -3.32E-09 *** SCF run converged in 10 steps *** Electronic density on regular grids: -7.9999859038 0.0000140962 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 0.0000137544 Total charge density g-space grids: 0.0000137544 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.78593311647515 Hartree energy: 17.99881215543625 Exchange-correlation energy: -4.13028185943705 Total energy: -17.17842704647165 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.178427046471647 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fa69bc79ad0 in ??? #1 0x7fa69bc78c35 in ??? #2 0x7fa69b91f51f in ??? #3 0x55ab1abf532d in __cp_fm_types_MOD_cp_fm_release at /opt/cp2k/src/fm/cp_fm_types.F:228 #4 0x55ab1ac006f7 in __cp_fm_vect_MOD_cp_fm_m1_dealloc_array_pointer at /opt/cp2k/src/fm/cp_fm_vect.F:58 #5 0x55ab18207377 in __rt_propagation_types_MOD_rt_prop_release_mos at /opt/cp2k/src/rt_propagation_types.F:486 #6 0x55ab17ffb995 in __rt_propagator_init_MOD_rt_initialize_rho_from_mos at /opt/cp2k/src/emd/rt_propagator_init.F:503 #7 0x55ab17ea76bc in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:253 #8 0x55ab17ea824e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #9 0x55ab17cf0f97 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:383 #10 0x55ab17ceb21a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #11 0x55ab17cd9e1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #12 0x55ab17cd9f8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-5/H2O-dens-pulse-4.inp.out - Primitive Cartesian functions: 21 - Cartesian basis functions: 24 - Spherical basis functions: 23 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF *** WARNING in pw_env_methods.F:737 :: The selected periodicities in the *** *** sections &CELL and &POISSON do not match *** Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.2 0.56950731 -17.0167907303 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.4 0.36057211 -17.0818849691 -6.51E-02 3 P_Mix/Diag. 0.40E+00 0.5 0.20403993 -17.1212031291 -3.93E-02 4 P_Mix/Diag. 0.40E+00 0.5 0.12289945 -17.1443220181 -2.31E-02 5 P_Mix/Diag. 0.40E+00 0.5 0.07300166 -17.1580362654 -1.37E-02 6 DIIS/Diag. 0.10E-02 0.5 0.04337558 -17.1662155188 -8.18E-03 7 DIIS/Diag. 0.84E-04 0.4 0.00009725 -17.1784270427 -1.22E-02 8 DIIS/Diag. 0.68E-04 0.4 0.00010434 -17.1784270434 -7.12E-10 9 DIIS/Diag. 0.60E-04 0.4 0.00005020 -17.1784270432 2.19E-10 10 DIIS/Diag. 0.75E-05 0.4 0.00000655 -17.1784270465 -3.32E-09 *** SCF run converged in 10 steps *** Electronic density on regular grids: -7.9999859038 0.0000140962 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 0.0000137544 Total charge density g-space grids: 0.0000137544 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.78593311647515 Hartree energy: 17.99881215543625 Exchange-correlation energy: -4.13028185943705 Total energy: -17.17842704647165 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.178427046471647 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fec45833ad0 in ??? #1 0x7fec45832c35 in ??? #2 0x7fec454d951f in ??? #3 0x55805c4e932d in __cp_fm_types_MOD_cp_fm_release at /opt/cp2k/src/fm/cp_fm_types.F:228 #4 0x55805c4f46f7 in __cp_fm_vect_MOD_cp_fm_m1_dealloc_array_pointer at /opt/cp2k/src/fm/cp_fm_vect.F:58 #5 0x558059afb377 in __rt_propagation_types_MOD_rt_prop_release_mos at /opt/cp2k/src/rt_propagation_types.F:486 #6 0x5580598ef995 in __rt_propagator_init_MOD_rt_initialize_rho_from_mos at /opt/cp2k/src/emd/rt_propagator_init.F:503 #7 0x55805979b6bc in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:253 #8 0x55805979c24e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #9 0x5580595e4f97 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:383 #10 0x5580595df21a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #11 0x5580595cde1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #12 0x5580595cdf8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-5/H2O-dens-pulse-5.inp.out - Primitive Cartesian functions: 21 - Cartesian basis functions: 24 - Spherical basis functions: 23 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF *** WARNING in pw_env_methods.F:737 :: The selected periodicities in the *** *** sections &CELL and &POISSON do not match *** Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.3 0.56950731 -17.0167907303 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.5 0.36057211 -17.0818849691 -6.51E-02 3 P_Mix/Diag. 0.40E+00 0.5 0.20403993 -17.1212031291 -3.93E-02 4 P_Mix/Diag. 0.40E+00 0.5 0.12289945 -17.1443220181 -2.31E-02 5 P_Mix/Diag. 0.40E+00 0.5 0.07300166 -17.1580362654 -1.37E-02 6 DIIS/Diag. 0.10E-02 0.5 0.04337558 -17.1662155188 -8.18E-03 7 DIIS/Diag. 0.84E-04 0.5 0.00009725 -17.1784270427 -1.22E-02 8 DIIS/Diag. 0.68E-04 0.4 0.00010434 -17.1784270434 -7.12E-10 9 DIIS/Diag. 0.60E-04 0.4 0.00005020 -17.1784270432 2.19E-10 10 DIIS/Diag. 0.75E-05 0.4 0.00000655 -17.1784270465 -3.32E-09 *** SCF run converged in 10 steps *** Electronic density on regular grids: -7.9999859038 0.0000140962 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 0.0000137544 Total charge density g-space grids: 0.0000137544 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.78593311647515 Hartree energy: 17.99881215543625 Exchange-correlation energy: -4.13028185943705 Total energy: -17.17842704647165 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.178427046471647 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f15c91a9ad0 in ??? #1 0x7f15c91a8c35 in ??? #2 0x7f15c8e4f51f in ??? #3 0x55b7be34232d in __cp_fm_types_MOD_cp_fm_release at /opt/cp2k/src/fm/cp_fm_types.F:228 #4 0x55b7be34d6f7 in __cp_fm_vect_MOD_cp_fm_m1_dealloc_array_pointer at /opt/cp2k/src/fm/cp_fm_vect.F:58 #5 0x55b7bb954377 in __rt_propagation_types_MOD_rt_prop_release_mos at /opt/cp2k/src/rt_propagation_types.F:486 #6 0x55b7bb748995 in __rt_propagator_init_MOD_rt_initialize_rho_from_mos at /opt/cp2k/src/emd/rt_propagator_init.F:503 #7 0x55b7bb5f46bc in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:253 #8 0x55b7bb5f524e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #9 0x55b7bb43df97 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:383 #10 0x55b7bb43821a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #11 0x55b7bb426e1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #12 0x55b7bb426f8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-5/H2O-uks-dens-pulse-1.inp.out -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF *** WARNING in pw_env_methods.F:737 :: The selected periodicities in the *** *** sections &CELL and &POISSON do not match *** Spin 1 Number of electrons: 4 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Spin 2 Number of electrons: 4 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.4 0.28475366 -17.0167907303 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.7 0.18028606 -17.0818849691 -6.51E-02 3 P_Mix/Diag. 0.40E+00 0.7 0.10201997 -17.1212031291 -3.93E-02 4 P_Mix/Diag. 0.40E+00 0.7 0.06144972 -17.1443220181 -2.31E-02 5 DIIS/Diag. 0.83E-03 0.7 0.03617624 -17.1580362654 -1.37E-02 6 DIIS/Diag. 0.24E-03 0.7 0.00015839 -17.1784269429 -2.04E-02 7 DIIS/Diag. 0.44E-03 0.7 0.00044999 -17.1784266956 2.47E-07 8 DIIS/Diag. 0.13E-03 0.7 0.00002962 -17.1784270313 -3.36E-07 9 DIIS/Diag. 0.96E-05 0.7 0.00000558 -17.1784270464 -1.51E-08 *** SCF run converged in 9 steps *** Electronic density on regular grids: -7.9999859038 0.0000140962 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 0.0000137543 Total charge density g-space grids: 0.0000137543 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.78591980019264 Hartree energy: 17.99882286366120 Exchange-correlation energy: -4.13027925135371 Total energy: -17.17842704644587 Integrated absolute spin density : 0.0000000000 Ideal and single determinant S**2 : 0.000000 0.000000 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.178427046445872 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7ff0f31dcad0 in ??? #1 0x7ff0f31dbc35 in ??? #2 0x7ff0f2e8251f in ??? #3 0x5643e7ebf32d in __cp_fm_types_MOD_cp_fm_release at /opt/cp2k/src/fm/cp_fm_types.F:228 #4 0x5643e7eca6f7 in __cp_fm_vect_MOD_cp_fm_m1_dealloc_array_pointer at /opt/cp2k/src/fm/cp_fm_vect.F:58 #5 0x5643e54d1377 in __rt_propagation_types_MOD_rt_prop_release_mos at /opt/cp2k/src/rt_propagation_types.F:486 #6 0x5643e52c5995 in __rt_propagator_init_MOD_rt_initialize_rho_from_mos at /opt/cp2k/src/emd/rt_propagator_init.F:503 #7 0x5643e51716bc in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:253 #8 0x5643e517224e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #9 0x5643e4fbaf97 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:383 #10 0x5643e4fb521a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #11 0x5643e4fa3e1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #12 0x5643e4fa3f8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-5/H2O-uks-dens-pulse-2.inp.out -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF *** WARNING in pw_env_methods.F:737 :: The selected periodicities in the *** *** sections &CELL and &POISSON do not match *** Spin 1 Number of electrons: 4 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Spin 2 Number of electrons: 4 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.4 0.28475366 -17.0167907303 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.7 0.18028606 -17.0818849691 -6.51E-02 3 P_Mix/Diag. 0.40E+00 0.7 0.10201997 -17.1212031291 -3.93E-02 4 P_Mix/Diag. 0.40E+00 0.7 0.06144972 -17.1443220181 -2.31E-02 5 DIIS/Diag. 0.83E-03 0.7 0.03617624 -17.1580362654 -1.37E-02 6 DIIS/Diag. 0.24E-03 0.7 0.00015839 -17.1784269429 -2.04E-02 7 DIIS/Diag. 0.44E-03 0.7 0.00044999 -17.1784266956 2.47E-07 8 DIIS/Diag. 0.13E-03 0.7 0.00002962 -17.1784270313 -3.36E-07 9 DIIS/Diag. 0.96E-05 0.7 0.00000558 -17.1784270464 -1.51E-08 *** SCF run converged in 9 steps *** Electronic density on regular grids: -7.9999859038 0.0000140962 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 0.0000137543 Total charge density g-space grids: 0.0000137543 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.78591980019264 Hartree energy: 17.99882286366120 Exchange-correlation energy: -4.13027925135371 Total energy: -17.17842704644587 Integrated absolute spin density : 0.0000000000 Ideal and single determinant S**2 : 0.000000 0.000000 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.178427046445872 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f67b7de8ad0 in ??? #1 0x7f67b7de7c35 in ??? #2 0x7f67b7a8e51f in ??? #3 0x55bd4cbb432d in __cp_fm_types_MOD_cp_fm_release at /opt/cp2k/src/fm/cp_fm_types.F:228 #4 0x55bd4cbbf6f7 in __cp_fm_vect_MOD_cp_fm_m1_dealloc_array_pointer at /opt/cp2k/src/fm/cp_fm_vect.F:58 #5 0x55bd4a1c6377 in __rt_propagation_types_MOD_rt_prop_release_mos at /opt/cp2k/src/rt_propagation_types.F:486 #6 0x55bd49fba995 in __rt_propagator_init_MOD_rt_initialize_rho_from_mos at /opt/cp2k/src/emd/rt_propagator_init.F:503 #7 0x55bd49e666bc in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:253 #8 0x55bd49e6724e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #9 0x55bd49caff97 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:383 #10 0x55bd49caa21a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #11 0x55bd49c98e1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #12 0x55bd49c98f8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-5/H2O-uks-dens-pulse-3.inp.out -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF *** WARNING in pw_env_methods.F:737 :: The selected periodicities in the *** *** sections &CELL and &POISSON do not match *** Spin 1 Number of electrons: 4 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Spin 2 Number of electrons: 4 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.4 0.28475366 -17.0167907303 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.7 0.18028606 -17.0818849691 -6.51E-02 3 P_Mix/Diag. 0.40E+00 0.7 0.10201997 -17.1212031291 -3.93E-02 4 P_Mix/Diag. 0.40E+00 0.7 0.06144972 -17.1443220181 -2.31E-02 5 DIIS/Diag. 0.83E-03 0.7 0.03617624 -17.1580362654 -1.37E-02 6 DIIS/Diag. 0.24E-03 0.7 0.00015839 -17.1784269429 -2.04E-02 7 DIIS/Diag. 0.44E-03 0.7 0.00044999 -17.1784266956 2.47E-07 8 DIIS/Diag. 0.13E-03 1.0 0.00002962 -17.1784270313 -3.36E-07 9 DIIS/Diag. 0.96E-05 1.0 0.00000558 -17.1784270464 -1.51E-08 *** SCF run converged in 9 steps *** Electronic density on regular grids: -7.9999859038 0.0000140962 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 0.0000137543 Total charge density g-space grids: 0.0000137543 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.78591980019264 Hartree energy: 17.99882286366120 Exchange-correlation energy: -4.13027925135371 Total energy: -17.17842704644587 Integrated absolute spin density : 0.0000000000 Ideal and single determinant S**2 : 0.000000 0.000000 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.178427046445872 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f02925a1ad0 in ??? #1 0x7f02925a0c35 in ??? #2 0x7f029224751f in ??? #3 0x556826a3b32d in __cp_fm_types_MOD_cp_fm_release at /opt/cp2k/src/fm/cp_fm_types.F:228 #4 0x556826a466f7 in __cp_fm_vect_MOD_cp_fm_m1_dealloc_array_pointer at /opt/cp2k/src/fm/cp_fm_vect.F:58 #5 0x55682404d377 in __rt_propagation_types_MOD_rt_prop_release_mos at /opt/cp2k/src/rt_propagation_types.F:486 #6 0x556823e41995 in __rt_propagator_init_MOD_rt_initialize_rho_from_mos at /opt/cp2k/src/emd/rt_propagator_init.F:503 #7 0x556823ced6bc in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:253 #8 0x556823cee24e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #9 0x556823b36f97 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:383 #10 0x556823b3121a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #11 0x556823b1fe1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #12 0x556823b1ff8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-5/H2O-uks-dens-pulse-4.inp.out -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF *** WARNING in pw_env_methods.F:737 :: The selected periodicities in the *** *** sections &CELL and &POISSON do not match *** Spin 1 Number of electrons: 4 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Spin 2 Number of electrons: 4 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.4 0.28475366 -17.0167907303 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.7 0.18028606 -17.0818849691 -6.51E-02 3 P_Mix/Diag. 0.40E+00 0.7 0.10201997 -17.1212031291 -3.93E-02 4 P_Mix/Diag. 0.40E+00 0.7 0.06144972 -17.1443220181 -2.31E-02 5 DIIS/Diag. 0.83E-03 0.7 0.03617624 -17.1580362654 -1.37E-02 6 DIIS/Diag. 0.24E-03 0.7 0.00015839 -17.1784269429 -2.04E-02 7 DIIS/Diag. 0.44E-03 0.7 0.00044999 -17.1784266956 2.47E-07 8 DIIS/Diag. 0.13E-03 0.7 0.00002962 -17.1784270313 -3.36E-07 9 DIIS/Diag. 0.96E-05 0.7 0.00000558 -17.1784270464 -1.51E-08 *** SCF run converged in 9 steps *** Electronic density on regular grids: -7.9999859038 0.0000140962 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 0.0000137543 Total charge density g-space grids: 0.0000137543 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.78591980019264 Hartree energy: 17.99882286366120 Exchange-correlation energy: -4.13027925135371 Total energy: -17.17842704644587 Integrated absolute spin density : 0.0000000000 Ideal and single determinant S**2 : 0.000000 0.000000 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.178427046445872 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f5fec0e2ad0 in ??? #1 0x7f5fec0e1c35 in ??? #2 0x7f5febd8851f in ??? #3 0x55b92f9ae32d in __cp_fm_types_MOD_cp_fm_release at /opt/cp2k/src/fm/cp_fm_types.F:228 #4 0x55b92f9b96f7 in __cp_fm_vect_MOD_cp_fm_m1_dealloc_array_pointer at /opt/cp2k/src/fm/cp_fm_vect.F:58 #5 0x55b92cfc0377 in __rt_propagation_types_MOD_rt_prop_release_mos at /opt/cp2k/src/rt_propagation_types.F:486 #6 0x55b92cdb4995 in __rt_propagator_init_MOD_rt_initialize_rho_from_mos at /opt/cp2k/src/emd/rt_propagator_init.F:503 #7 0x55b92cc606bc in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:253 #8 0x55b92cc6124e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #9 0x55b92caa9f97 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:383 #10 0x55b92caa421a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #11 0x55b92ca92e1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #12 0x55b92ca92f8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-5/H2O-uks-dens-pulse-5.inp.out -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF *** WARNING in pw_env_methods.F:737 :: The selected periodicities in the *** *** sections &CELL and &POISSON do not match *** Spin 1 Number of electrons: 4 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Spin 2 Number of electrons: 4 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.4 0.28475366 -17.0167907303 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.7 0.18028606 -17.0818849691 -6.51E-02 3 P_Mix/Diag. 0.40E+00 0.7 0.10201997 -17.1212031291 -3.93E-02 4 P_Mix/Diag. 0.40E+00 0.7 0.06144972 -17.1443220181 -2.31E-02 5 DIIS/Diag. 0.83E-03 0.7 0.03617624 -17.1580362654 -1.37E-02 6 DIIS/Diag. 0.24E-03 0.7 0.00015839 -17.1784269429 -2.04E-02 7 DIIS/Diag. 0.44E-03 0.7 0.00044999 -17.1784266956 2.47E-07 8 DIIS/Diag. 0.13E-03 0.7 0.00002962 -17.1784270313 -3.36E-07 9 DIIS/Diag. 0.96E-05 0.7 0.00000558 -17.1784270464 -1.51E-08 *** SCF run converged in 9 steps *** Electronic density on regular grids: -7.9999859038 0.0000140962 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 0.0000137543 Total charge density g-space grids: 0.0000137543 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.78591980019264 Hartree energy: 17.99882286366120 Exchange-correlation energy: -4.13027925135371 Total energy: -17.17842704644587 Integrated absolute spin density : 0.0000000000 Ideal and single determinant S**2 : 0.000000 0.000000 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.178427046445872 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f864a21ead0 in ??? #1 0x7f864a21dc35 in ??? #2 0x7f8649ec451f in ??? #3 0x55821599932d in __cp_fm_types_MOD_cp_fm_release at /opt/cp2k/src/fm/cp_fm_types.F:228 #4 0x5582159a46f7 in __cp_fm_vect_MOD_cp_fm_m1_dealloc_array_pointer at /opt/cp2k/src/fm/cp_fm_vect.F:58 #5 0x558212fab377 in __rt_propagation_types_MOD_rt_prop_release_mos at /opt/cp2k/src/rt_propagation_types.F:486 #6 0x558212d9f995 in __rt_propagator_init_MOD_rt_initialize_rho_from_mos at /opt/cp2k/src/emd/rt_propagator_init.F:503 #7 0x558212c4b6bc in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:253 #8 0x558212c4c24e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #9 0x558212a94f97 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:383 #10 0x558212a8f21a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #11 0x558212a7de1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #12 0x558212a7df8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-5/H2O-charged-dens-pulse-1.inp.out max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF *** WARNING in pw_env_methods.F:737 :: The selected periodicities in the *** *** sections &CELL and &POISSON do not match *** Spin 1 Number of electrons: 4 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Spin 2 Number of electrons: 3 Number of occupied orbitals: 3 Number of molecular orbitals: 3 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.4 0.49997850 -16.2201360971 -1.62E+01 2 P_Mix/Diag. 0.40E+00 0.7 0.29998710 -16.4742125742 -2.54E-01 3 P_Mix/Diag. 0.40E+00 0.7 0.17999226 -16.6095620088 -1.35E-01 4 P_Mix/Diag. 0.40E+00 0.7 0.10799536 -16.6900990102 -8.05E-02 5 P_Mix/Diag. 0.40E+00 0.7 0.06479721 -16.7383566579 -4.83E-02 6 DIIS/Diag. 0.38E-02 0.7 0.03887833 -16.7673261694 -2.90E-02 7 DIIS/Diag. 0.46E-03 0.7 0.00031082 -16.8108768155 -4.36E-02 8 DIIS/Diag. 0.40E-03 0.7 0.00024636 -16.8108769512 -1.36E-07 9 DIIS/Diag. 0.98E-04 0.7 0.00002604 -16.8108770632 -1.12E-07 10 DIIS/Diag. 0.42E-04 0.7 0.00003338 -16.8108770687 -5.56E-09 11 DIIS/Diag. 0.38E-05 0.7 0.00000416 -16.8108770701 -1.33E-09 *** SCF run converged in 11 steps *** Electronic density on regular grids: -6.9999942368 0.0000057632 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 1.0000054213 Total charge density g-space grids: 1.0000054213 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.37109849244541 Hartree energy: 18.41599012284771 Exchange-correlation energy: -3.76507522641911 Total energy: -16.81087707007200 Integrated absolute spin density : 1.0666441769 Ideal and single determinant S**2 : 0.750000 0.752420 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -16.810877070071999 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f09de7e2ad0 in ??? #1 0x7f09de7e1c35 in ??? #2 0x7f09de48851f in ??? #3 0x556c00f2e32d in __cp_fm_types_MOD_cp_fm_release at /opt/cp2k/src/fm/cp_fm_types.F:228 #4 0x556c00f396f7 in __cp_fm_vect_MOD_cp_fm_m1_dealloc_array_pointer at /opt/cp2k/src/fm/cp_fm_vect.F:58 #5 0x556bfe540377 in __rt_propagation_types_MOD_rt_prop_release_mos at /opt/cp2k/src/rt_propagation_types.F:486 #6 0x556bfe334995 in __rt_propagator_init_MOD_rt_initialize_rho_from_mos at /opt/cp2k/src/emd/rt_propagator_init.F:503 #7 0x556bfe1e06bc in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:253 #8 0x556bfe1e124e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #9 0x556bfe029f97 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:383 #10 0x556bfe02421a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #11 0x556bfe012e1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #12 0x556bfe012f8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-5/H2O-charged-dens-pulse-2.inp.out max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF *** WARNING in pw_env_methods.F:737 :: The selected periodicities in the *** *** sections &CELL and &POISSON do not match *** Spin 1 Number of electrons: 4 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Spin 2 Number of electrons: 3 Number of occupied orbitals: 3 Number of molecular orbitals: 3 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.4 0.49997850 -16.2201360971 -1.62E+01 2 P_Mix/Diag. 0.40E+00 0.7 0.29998710 -16.4742125742 -2.54E-01 3 P_Mix/Diag. 0.40E+00 0.7 0.17999226 -16.6095620088 -1.35E-01 4 P_Mix/Diag. 0.40E+00 0.7 0.10799536 -16.6900990102 -8.05E-02 5 P_Mix/Diag. 0.40E+00 0.7 0.06479721 -16.7383566579 -4.83E-02 6 DIIS/Diag. 0.38E-02 0.7 0.03887833 -16.7673261694 -2.90E-02 7 DIIS/Diag. 0.46E-03 0.7 0.00031082 -16.8108768155 -4.36E-02 8 DIIS/Diag. 0.40E-03 0.7 0.00024636 -16.8108769512 -1.36E-07 9 DIIS/Diag. 0.98E-04 0.7 0.00002604 -16.8108770632 -1.12E-07 10 DIIS/Diag. 0.42E-04 0.7 0.00003338 -16.8108770687 -5.56E-09 11 DIIS/Diag. 0.38E-05 0.7 0.00000416 -16.8108770701 -1.33E-09 *** SCF run converged in 11 steps *** Electronic density on regular grids: -6.9999942368 0.0000057632 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 1.0000054213 Total charge density g-space grids: 1.0000054213 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.37109849244541 Hartree energy: 18.41599012284771 Exchange-correlation energy: -3.76507522641911 Total energy: -16.81087707007200 Integrated absolute spin density : 1.0666441769 Ideal and single determinant S**2 : 0.750000 0.752420 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -16.810877070071999 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fe282cc1ad0 in ??? #1 0x7fe282cc0c35 in ??? #2 0x7fe28296751f in ??? #3 0x55902064c32d in __cp_fm_types_MOD_cp_fm_release at /opt/cp2k/src/fm/cp_fm_types.F:228 #4 0x5590206576f7 in __cp_fm_vect_MOD_cp_fm_m1_dealloc_array_pointer at /opt/cp2k/src/fm/cp_fm_vect.F:58 #5 0x55901dc5e377 in __rt_propagation_types_MOD_rt_prop_release_mos at /opt/cp2k/src/rt_propagation_types.F:486 #6 0x55901da52995 in __rt_propagator_init_MOD_rt_initialize_rho_from_mos at /opt/cp2k/src/emd/rt_propagator_init.F:503 #7 0x55901d8fe6bc in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:253 #8 0x55901d8ff24e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #9 0x55901d747f97 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:383 #10 0x55901d74221a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #11 0x55901d730e1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #12 0x55901d730f8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-5/H2O-charged-dens-pulse-3.inp.out max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF *** WARNING in pw_env_methods.F:737 :: The selected periodicities in the *** *** sections &CELL and &POISSON do not match *** Spin 1 Number of electrons: 4 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Spin 2 Number of electrons: 3 Number of occupied orbitals: 3 Number of molecular orbitals: 3 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.4 0.49997850 -16.2201360971 -1.62E+01 2 P_Mix/Diag. 0.40E+00 0.7 0.29998710 -16.4742125742 -2.54E-01 3 P_Mix/Diag. 0.40E+00 0.7 0.17999226 -16.6095620088 -1.35E-01 4 P_Mix/Diag. 0.40E+00 0.7 0.10799536 -16.6900990102 -8.05E-02 5 P_Mix/Diag. 0.40E+00 0.7 0.06479721 -16.7383566579 -4.83E-02 6 DIIS/Diag. 0.38E-02 0.7 0.03887833 -16.7673261694 -2.90E-02 7 DIIS/Diag. 0.46E-03 0.7 0.00031082 -16.8108768155 -4.36E-02 8 DIIS/Diag. 0.40E-03 0.7 0.00024636 -16.8108769512 -1.36E-07 9 DIIS/Diag. 0.98E-04 0.7 0.00002604 -16.8108770632 -1.12E-07 10 DIIS/Diag. 0.42E-04 0.7 0.00003338 -16.8108770687 -5.56E-09 11 DIIS/Diag. 0.38E-05 0.7 0.00000416 -16.8108770701 -1.33E-09 *** SCF run converged in 11 steps *** Electronic density on regular grids: -6.9999942368 0.0000057632 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 1.0000054213 Total charge density g-space grids: 1.0000054213 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.37109849244541 Hartree energy: 18.41599012284771 Exchange-correlation energy: -3.76507522641911 Total energy: -16.81087707007200 Integrated absolute spin density : 1.0666441769 Ideal and single determinant S**2 : 0.750000 0.752420 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -16.810877070071999 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fd4b64d4ad0 in ??? #1 0x7fd4b64d3c35 in ??? #2 0x7fd4b617a51f in ??? #3 0x55a8bbbbb32d in __cp_fm_types_MOD_cp_fm_release at /opt/cp2k/src/fm/cp_fm_types.F:228 #4 0x55a8bbbc66f7 in __cp_fm_vect_MOD_cp_fm_m1_dealloc_array_pointer at /opt/cp2k/src/fm/cp_fm_vect.F:58 #5 0x55a8b91cd377 in __rt_propagation_types_MOD_rt_prop_release_mos at /opt/cp2k/src/rt_propagation_types.F:486 #6 0x55a8b8fc1995 in __rt_propagator_init_MOD_rt_initialize_rho_from_mos at /opt/cp2k/src/emd/rt_propagator_init.F:503 #7 0x55a8b8e6d6bc in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:253 #8 0x55a8b8e6e24e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #9 0x55a8b8cb6f97 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:383 #10 0x55a8b8cb121a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #11 0x55a8b8c9fe1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #12 0x55a8b8c9ff8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-5/H2O-charged-dens-pulse-4.inp.out max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF *** WARNING in pw_env_methods.F:737 :: The selected periodicities in the *** *** sections &CELL and &POISSON do not match *** Spin 1 Number of electrons: 4 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Spin 2 Number of electrons: 3 Number of occupied orbitals: 3 Number of molecular orbitals: 3 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.4 0.49997850 -16.2201360971 -1.62E+01 2 P_Mix/Diag. 0.40E+00 0.7 0.29998710 -16.4742125742 -2.54E-01 3 P_Mix/Diag. 0.40E+00 0.7 0.17999226 -16.6095620088 -1.35E-01 4 P_Mix/Diag. 0.40E+00 0.7 0.10799536 -16.6900990102 -8.05E-02 5 P_Mix/Diag. 0.40E+00 0.7 0.06479721 -16.7383566579 -4.83E-02 6 DIIS/Diag. 0.38E-02 0.7 0.03887833 -16.7673261694 -2.90E-02 7 DIIS/Diag. 0.46E-03 0.7 0.00031082 -16.8108768155 -4.36E-02 8 DIIS/Diag. 0.40E-03 0.7 0.00024636 -16.8108769512 -1.36E-07 9 DIIS/Diag. 0.98E-04 0.7 0.00002604 -16.8108770632 -1.12E-07 10 DIIS/Diag. 0.42E-04 0.7 0.00003338 -16.8108770687 -5.56E-09 11 DIIS/Diag. 0.38E-05 0.7 0.00000416 -16.8108770701 -1.33E-09 *** SCF run converged in 11 steps *** Electronic density on regular grids: -6.9999942368 0.0000057632 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 1.0000054213 Total charge density g-space grids: 1.0000054213 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.37109849244541 Hartree energy: 18.41599012284771 Exchange-correlation energy: -3.76507522641911 Total energy: -16.81087707007200 Integrated absolute spin density : 1.0666441769 Ideal and single determinant S**2 : 0.750000 0.752420 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -16.810877070071999 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f0928095ad0 in ??? #1 0x7f0928094c35 in ??? #2 0x7f0927d3b51f in ??? #3 0x5594d4dc132d in __cp_fm_types_MOD_cp_fm_release at /opt/cp2k/src/fm/cp_fm_types.F:228 #4 0x5594d4dcc6f7 in __cp_fm_vect_MOD_cp_fm_m1_dealloc_array_pointer at /opt/cp2k/src/fm/cp_fm_vect.F:58 #5 0x5594d23d3377 in __rt_propagation_types_MOD_rt_prop_release_mos at /opt/cp2k/src/rt_propagation_types.F:486 #6 0x5594d21c7995 in __rt_propagator_init_MOD_rt_initialize_rho_from_mos at /opt/cp2k/src/emd/rt_propagator_init.F:503 #7 0x5594d20736bc in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:253 #8 0x5594d207424e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #9 0x5594d1ebcf97 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:383 #10 0x5594d1eb721a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #11 0x5594d1ea5e1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #12 0x5594d1ea5f8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-5/H2O-charged-dens-pulse-5.inp.out max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF *** WARNING in pw_env_methods.F:737 :: The selected periodicities in the *** *** sections &CELL and &POISSON do not match *** Spin 1 Number of electrons: 4 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Spin 2 Number of electrons: 3 Number of occupied orbitals: 3 Number of molecular orbitals: 3 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.4 0.49997850 -16.2201360971 -1.62E+01 2 P_Mix/Diag. 0.40E+00 0.7 0.29998710 -16.4742125742 -2.54E-01 3 P_Mix/Diag. 0.40E+00 0.7 0.17999226 -16.6095620088 -1.35E-01 4 P_Mix/Diag. 0.40E+00 0.7 0.10799536 -16.6900990102 -8.05E-02 5 P_Mix/Diag. 0.40E+00 0.7 0.06479721 -16.7383566579 -4.83E-02 6 DIIS/Diag. 0.38E-02 0.7 0.03887833 -16.7673261694 -2.90E-02 7 DIIS/Diag. 0.46E-03 0.7 0.00031082 -16.8108768155 -4.36E-02 8 DIIS/Diag. 0.40E-03 0.7 0.00024636 -16.8108769512 -1.36E-07 9 DIIS/Diag. 0.98E-04 0.7 0.00002604 -16.8108770632 -1.12E-07 10 DIIS/Diag. 0.42E-04 0.7 0.00003338 -16.8108770687 -5.56E-09 11 DIIS/Diag. 0.38E-05 0.7 0.00000416 -16.8108770701 -1.33E-09 *** SCF run converged in 11 steps *** Electronic density on regular grids: -6.9999942368 0.0000057632 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 1.0000054213 Total charge density g-space grids: 1.0000054213 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.37109849244541 Hartree energy: 18.41599012284771 Exchange-correlation energy: -3.76507522641911 Total energy: -16.81087707007200 Integrated absolute spin density : 1.0666441769 Ideal and single determinant S**2 : 0.750000 0.752420 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -16.810877070071999 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fc98d9ebad0 in ??? #1 0x7fc98d9eac35 in ??? #2 0x7fc98d69151f in ??? #3 0x5594b0b2232d in __cp_fm_types_MOD_cp_fm_release at /opt/cp2k/src/fm/cp_fm_types.F:228 #4 0x5594b0b2d6f7 in __cp_fm_vect_MOD_cp_fm_m1_dealloc_array_pointer at /opt/cp2k/src/fm/cp_fm_vect.F:58 #5 0x5594ae134377 in __rt_propagation_types_MOD_rt_prop_release_mos at /opt/cp2k/src/rt_propagation_types.F:486 #6 0x5594adf28995 in __rt_propagator_init_MOD_rt_initialize_rho_from_mos at /opt/cp2k/src/emd/rt_propagator_init.F:503 #7 0x5594addd46bc in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:253 #8 0x5594addd524e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #9 0x5594adc1df97 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:383 #10 0x5594adc1821a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #11 0x5594adc06e1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #12 0x5594adc06f8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-5/H2O-wfn-mix-dens-pulse-1.inp.out 87 OT CG 0.57E+01 0.7 0.00000004 -17.1784270465 1.07E-13 88 OT LS 0.47E+00 0.3 -17.1784270465 89 OT CG 0.47E+00 0.7 0.00000002 -17.1784270465 -8.53E-14 90 OT LS 0.23E+00 0.3 -17.1784270465 91 OT CG 0.23E+00 0.7 8.8760E-09 -17.1784270465 -1.07E-14 92 OT LS 0.45E+00 0.3 -17.1784270465 93 OT CG 0.45E+00 0.7 4.8468E-09 -17.1784270465 7.11E-15 94 OT LS 0.90E+00 0.3 -17.1784270465 95 OT CG 0.90E+00 0.7 3.6453E-09 -17.1784270465 0.00E+00 96 OT LS 0.18E+01 0.4 -17.1784270465 97 OT CG 0.18E+01 0.7 0.00000001 -17.1784270465 1.07E-14 98 OT LS 0.54E+00 0.4 -17.1784270465 99 OT CG 0.54E+00 0.7 4.8106E-09 -17.1784270465 -1.78E-14 100 OT LS 0.11E+01 0.3 -17.1784270465 101 OT CG 0.11E+01 0.7 5.3690E-09 -17.1784270465 3.55E-15 102 OT LS 0.22E+01 0.3 -17.1784270465 103 OT CG 0.22E+01 0.7 0.00000003 -17.1784270465 3.20E-14 104 OT LS 0.35E+00 0.3 -17.1784270465 105 OT CG 0.35E+00 0.7 1.1067E-09 -17.1784270465 -1.78E-14 106 OT LS 0.69E+00 0.4 -17.1784270465 107 OT CG 0.69E+00 0.7 5.1624E-10 -17.1784270465 0.00E+00 *** SCF run converged in 107 steps *** Electronic density on regular grids: -7.9999859038 0.0000140962 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 0.0000137544 Total charge density g-space grids: 0.0000137544 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.78593315917776 Hartree energy: 17.99881062125799 Exchange-correlation energy: -4.13028036800831 Total energy: -17.17842704651856 Integrated absolute spin density : 0.0000000000 Ideal and single determinant S**2 : 0.000000 0.000000 Eigenvalues of the occupied subspace spin 1 --------------------------------------------- -0.91278089 -0.47284980 -0.32819109 -0.25445983 Fermi Energy [eV] : -6.924204 Eigenvalues of the occupied subspace spin 2 --------------------------------------------- -0.91278089 -0.47284980 -0.32819109 -0.25445983 Fermi Energy [eV] : -6.924204 Lowest Eigenvalues of the unoccupied subspace spin 1 ----------------------------------------------------- OT| Eigensolver reached convergence in 99 iterations 0.02960713 Lowest Eigenvalues of the unoccupied subspace spin 2 ----------------------------------------------------- OT| Eigensolver reached convergence in 99 iterations 0.02960713 HOMO - LUMO gap [eV] : 7.729855 HOMO - LUMO gap [eV] : 7.729855 Performing wfn mixing ===================== Maximum deviation from MO S-orthonormality 0.5200E-13 Writing new MOs to file ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.178427046518564 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f7e5aab5ad0 in ??? #1 0x7f7e5aab4c35 in ??? #2 0x7f7e5a75b51f in ??? #3 0x7f7e5a7be47e in ??? #4 0x5567d415137a in __cp_fm_types_MOD_cp_fm_release at /opt/cp2k/src/fm/cp_fm_types.F:229 #5 0x5567d415c6f7 in __cp_fm_vect_MOD_cp_fm_m1_dealloc_array_pointer at /opt/cp2k/src/fm/cp_fm_vect.F:58 #6 0x5567d1763377 in __rt_propagation_types_MOD_rt_prop_release_mos at /opt/cp2k/src/rt_propagation_types.F:486 #7 0x5567d1557995 in __rt_propagator_init_MOD_rt_initialize_rho_from_mos at /opt/cp2k/src/emd/rt_propagator_init.F:503 #8 0x5567d14036bc in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:253 #9 0x5567d140424e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #10 0x5567d124cf97 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:383 #11 0x5567d124721a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #12 0x5567d1235e1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #13 0x5567d1235f8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-5/H2O-periodic-dens-pulse-1.inp.out Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 3 - Shells: 11 - Primitive Cartesian functions: 21 - Cartesian basis functions: 24 - Spherical basis functions: 23 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 1.0 0.56456197 -17.0190947299 -1.70E+01 2 P_Mix/Diag. 0.40E+00 1.6 0.36367553 -17.0832077266 -6.41E-02 3 P_Mix/Diag. 0.40E+00 1.6 0.20581369 -17.1218945291 -3.87E-02 4 P_Mix/Diag. 0.40E+00 1.6 0.12379548 -17.1446422076 -2.27E-02 5 P_Mix/Diag. 0.40E+00 1.6 0.07347173 -17.1581363942 -1.35E-02 6 DIIS/Diag. 0.10E-02 1.6 0.04354532 -17.1661843618 -8.05E-03 7 DIIS/Diag. 0.83E-04 1.6 0.00009024 -17.1781996562 -1.20E-02 8 DIIS/Diag. 0.67E-04 1.6 0.00009719 -17.1781996569 -7.62E-10 9 DIIS/Diag. 0.59E-04 1.6 0.00004566 -17.1781996568 1.53E-10 10 DIIS/Diag. 0.85E-05 1.6 0.00000692 -17.1781996597 -2.88E-09 *** SCF run converged in 10 steps *** Electronic density on regular grids: -7.9999859055 0.0000140945 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 0.0000137526 Total charge density g-space grids: 0.0000137526 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.78769075479968 Hartree energy: 17.99809724882512 Exchange-correlation energy: -4.13109720435628 Total energy: -17.17819965967749 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.178199659677489 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f70a8d39ad0 in ??? #1 0x7f70a8d38c35 in ??? #2 0x7f70a89df51f in ??? #3 0x55a39084132d in __cp_fm_types_MOD_cp_fm_release at /opt/cp2k/src/fm/cp_fm_types.F:228 #4 0x55a39084c6f7 in __cp_fm_vect_MOD_cp_fm_m1_dealloc_array_pointer at /opt/cp2k/src/fm/cp_fm_vect.F:58 #5 0x55a38de53377 in __rt_propagation_types_MOD_rt_prop_release_mos at /opt/cp2k/src/rt_propagation_types.F:486 #6 0x55a38dc47995 in __rt_propagator_init_MOD_rt_initialize_rho_from_mos at /opt/cp2k/src/emd/rt_propagator_init.F:503 #7 0x55a38daf36bc in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:253 #8 0x55a38daf424e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #9 0x55a38d93cf97 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:383 #10 0x55a38d93721a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #11 0x55a38d925e1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #12 0x55a38d925f8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-5/H2O-periodic-dens-pulse-2.inp.out - Primitive Cartesian functions: 21 - Cartesian basis functions: 24 - Spherical basis functions: 23 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 1.0 0.56456197 -17.0190947299 -1.70E+01 2 P_Mix/Diag. 0.40E+00 1.6 0.36367553 -17.0832077266 -6.41E-02 3 P_Mix/Diag. 0.40E+00 1.6 0.20581369 -17.1218945291 -3.87E-02 4 P_Mix/Diag. 0.40E+00 1.6 0.12379548 -17.1446422076 -2.27E-02 5 P_Mix/Diag. 0.40E+00 1.6 0.07347173 -17.1581363942 -1.35E-02 6 DIIS/Diag. 0.10E-02 1.6 0.04354532 -17.1661843618 -8.05E-03 7 DIIS/Diag. 0.83E-04 1.6 0.00009024 -17.1781996562 -1.20E-02 8 DIIS/Diag. 0.67E-04 1.6 0.00009719 -17.1781996569 -7.62E-10 9 DIIS/Diag. 0.59E-04 1.6 0.00004566 -17.1781996568 1.53E-10 10 DIIS/Diag. 0.85E-05 1.6 0.00000692 -17.1781996597 -2.88E-09 *** SCF run converged in 10 steps *** Electronic density on regular grids: -7.9999859055 0.0000140945 Core density on regular grids: 7.9999996581 -0.0000003419 Total charge density on r-space grids: 0.0000137526 Total charge density g-space grids: 0.0000137526 Overlap energy of the core charge distribution: 0.00000008696883 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.78769075479968 Hartree energy: 17.99809724882512 Exchange-correlation energy: -4.13109720435628 Total energy: -17.17819965967749 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.178199659677489 *** WARNING in emd/rt_delta_pulse.F:247 :: This application of the delta *** *** pulse is not compatible with PBC! *** Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f3b40494ad0 in ??? #1 0x7f3b40493c35 in ??? #2 0x7f3b4013a51f in ??? #3 0x55a51540c32d in __cp_fm_types_MOD_cp_fm_release at /opt/cp2k/src/fm/cp_fm_types.F:228 #4 0x55a5154176f7 in __cp_fm_vect_MOD_cp_fm_m1_dealloc_array_pointer at /opt/cp2k/src/fm/cp_fm_vect.F:58 #5 0x55a512a1e377 in __rt_propagation_types_MOD_rt_prop_release_mos at /opt/cp2k/src/rt_propagation_types.F:486 #6 0x55a512812995 in __rt_propagator_init_MOD_rt_initialize_rho_from_mos at /opt/cp2k/src/emd/rt_propagator_init.F:503 #7 0x55a5126be6bc in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:253 #8 0x55a5126bf24e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #9 0x55a512507f97 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:383 #10 0x55a51250221a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #11 0x55a5124f0e1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #12 0x55a5124f0f8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-5/si8-smearing-rtp-dens.inp.out PW_GRID| Bounds 3 -2 1 Points: 4 PW_GRID| Volume element (a.u.^3) 11.25 Volume (a.u.^3) 1079.5865 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -6 5 Points: 12 RS_GRID| Bounds 3 -6 5 Points: 12 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -2 1 Points: 4 RS_GRID| Bounds 3 -2 1 Points: 4 Spin 1 Number of electrons: 16 Number of occupied orbitals: 16 Number of molecular orbitals: 21 Spin 2 Number of electrons: 16 Number of occupied orbitals: 16 Number of molecular orbitals: 21 Number of orbital functions: 104 Number of independent orbital functions: 100 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 NoMix/Diag. 0.40E+00 10.7 0.66093555 -31.9376410463 -3.19E+01 2 Pulay/Diag. 0.40E+00 19.6 0.20671445 -35.1682782473 -3.23E+00 3 Pulay/Diag. 0.40E+00 19.6 0.45622430 -32.7180165631 2.45E+00 4 Pulay/Diag. 0.40E+00 19.6 0.01584568 -32.3929713527 3.25E-01 5 Pulay/Diag. 0.40E+00 19.6 0.00568595 -32.3886061688 4.37E-03 Leaving inner SCF loop after reaching 5 steps. Electronic density on regular grids: -24.0000000010 7.9999999990 Core density on regular grids: 32.0000001093 0.0000001093 Total charge density on r-space grids: 8.0000001083 Total charge density g-space grids: 8.0000001083 Overlap energy of the core charge distribution: 0.00000002651409 Self energy of the core charge distribution: -82.06393942512820 Core Hamiltonian energy: 13.22217821084885 Hartree energy: 43.29377087603142 Exchange-correlation energy: -6.83526000525733 Electronic entropic energy: -0.00528894819021 Fermi energy: 0.12880606862372 Total energy: -32.38860616881065 *** WARNING in qs_scf.F:601 :: SCF run NOT converged *** Integrated absolute spin density : 0.0000000000 WARNING: S**2 computation does not yet treat fractional occupied orbitals ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -32.388606168810654 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f40e326bad0 in ??? #1 0x7f40e326ac35 in ??? #2 0x7f40e2f1151f in ??? #3 0x5561ac05367f in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:251 #4 0x5561ac05424e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #5 0x5561abe9cf97 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:383 #6 0x5561abe9721a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #7 0x5561abe85e1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #8 0x5561abe85f8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/TEST-minimal-sdbg-2023-02-03_17-54-29/QS/regtest-rtp-5/si8-smearing-rtp-dens-pulse-1.inp.out RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -6 5 Points: 12 RS_GRID| Bounds 3 -6 5 Points: 12 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -4 3 Points: 8 RS_GRID| Bounds 2 -4 3 Points: 8 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -2 1 Points: 4 RS_GRID| Bounds 3 -2 1 Points: 4 Spin 1 Number of electrons: 16 Number of occupied orbitals: 16 Number of molecular orbitals: 21 Spin 2 Number of electrons: 16 Number of occupied orbitals: 16 Number of molecular orbitals: 21 Number of orbital functions: 104 Number of independent orbital functions: 100 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 NoMix/Diag. 0.40E+00 10.7 0.00646592 -32.3790912300 -3.24E+01 2 Pulay/Diag. 0.40E+00 19.6 0.00326119 -32.3850026644 -5.91E-03 3 Pulay/Diag. 0.40E+00 19.6 0.00215724 -32.3843256713 6.77E-04 4 Pulay/Diag. 0.40E+00 19.6 0.00015773 -32.3841986411 1.27E-04 Leaving inner SCF loop after reaching 4 steps. Electronic density on regular grids: -24.0000000009 7.9999999991 Core density on regular grids: 32.0000001093 0.0000001093 Total charge density on r-space grids: 8.0000001083 Total charge density g-space grids: 8.0000001083 Overlap energy of the core charge distribution: 0.00000002651409 Self energy of the core charge distribution: -82.06393942512820 Core Hamiltonian energy: 13.22414172488526 Hartree energy: 43.29516700899965 Exchange-correlation energy: -6.83424789076573 Electronic entropic energy: -0.00532111382208 Fermi energy: 0.12872081314268 Total energy: -32.38419864114886 *** WARNING in qs_scf.F:601 :: SCF run NOT converged *** Integrated absolute spin density : 0.0000000000 WARNING: S**2 computation does not yet treat fractional occupied orbitals ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -32.384198641148863 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fd339885ad0 in ??? #1 0x7fd339884c35 in ??? #2 0x7fd33952b51f in ??? #3 0x7fd33958e47e in ??? #4 0x55e298138741 in __cp_fm_vect_MOD_cp_fm_m1_dealloc_array_pointer at /opt/cp2k/src/fm/cp_fm_vect.F:63 #5 0x55e29573f377 in __rt_propagation_types_MOD_rt_prop_release_mos at /opt/cp2k/src/rt_propagation_types.F:486 #6 0x55e295533995 in __rt_propagator_init_MOD_rt_initialize_rho_from_mos at /opt/cp2k/src/emd/rt_propagator_init.F:503 #7 0x55e2953df6bc in init_propagation_run at /opt/cp2k/src/motion/rt_propagation.F:253 #8 0x55e2953e024e in __rt_propagation_MOD_rt_prop_setup at /opt/cp2k/src/motion/rt_propagation.F:174 #9 0x55e295228f97 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:383 #10 0x55e29522321a in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:997 #11 0x55e295211e1c in cp2k at /opt/cp2k/src/start/cp2k.F:379 #12 0x55e295211f8f in main at /opt/cp2k/src/start/cp2k.F:44 Runtime failure with code -11. ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=304.95, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=112.24, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=88.09, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=52.04, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=28.79, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=12.59, yerr=0.0 ----------------------------- Slow Tests ------------------------------- Duration threshold (2x 95th %ile): 104.08 sec Found 23 slow tests (17 suppressed): QS/regtest-almo-strong/bn.inp ( 145.59 sec) QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp ( 110.80 sec) QS/regtest-gpw-2-3/Au13ico_mtd.inp ( 120.92 sec) QS/regtest-almo-md/almo-md-full-x-then-scf.inp ( 116.42 sec) QS/regtest-p-efield/HF-field-debug.inp ( 164.19 sec) QS/regtest-p-efield/HF-loc-field-gopt.inp ( 107.89 sec) QS/regtest-nonortho/graph_b111.inp ( 114.59 sec) QS/regtest-nonortho/graph_b111_gapw.inp ( 144.54 sec) QS/regtest-almo-trustr/BN-cg.inp ( 112.21 sec) QS/regtest-gpw-7/si8_broy_kry_r.inp ( 130.00 sec) QS/regtest-almo-2/LiF.inp ( 162.01 sec) QS/regtest-almo-2/matrix-iterate.inp ( 163.34 sec) QS/regtest-slab/hbn3_1h2o_ff.inp ( 123.22 sec) QS/regtest-slab/hbn3_1h2o_ff_pyz.inp ( 122.92 sec) QS/regtest-slab/hbn3_1h2o_dipcor_ff.inp ( 126.97 sec) QS/regtest-slab/hbn3_1h2o_dipcor_ff_pyz.inp ( 107.39 sec) QS/regtest-gpw-8/si8_broy_std_md.inp ( 104.23 sec) QS/regtest-gpw-8/si8_broy_dav_md.inp ( 109.14 sec) QS/regtest-dft-filtermat/Si_bulk8.inp ( 108.59 sec) QS/regtest-stress/SiC-stress-tpss.inp ( 186.74 sec) QS/regtest-stress/SiC-stress-br89.inp ( 108.91 sec) QS/regtest-gpw-5/si8_pulay_md.inp ( 153.40 sec) QS/regtest-rtp-5/si8-smearing-rtp-dens.inp ( 107.81 sec) ------------------------------- Summary -------------------------------- Number of FAILED tests 28 Number of WRONG tests 0 Number of CORRECT tests 2872 Total number of tests 2900 Summary: correct: 2872 / 2900; failed: 28; 23min Status: FAILED *************************** Testing ended ****************************** make[3]: *** [/opt/cp2k/Makefile:256: test] Error 1 make[2]: *** [/opt/cp2k/Makefile:151: test] Error 2 make[1]: *** [/opt/cp2k/Makefile:128: sdbg] Error 2 make: *** [Makefile:123: test] Error 2 Removing intermediate container c57e3be044c9 ---> 131e5ec34cfc Step 42/43 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 83cec8d37c03 Removing intermediate container 83cec8d37c03 ---> 711ba561fe6a Step 43/43 : ENTRYPOINT [] ---> Running in 0baabd1a14e3 Removing intermediate container 0baabd1a14e3 ---> 76ed5e89a48c [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built 76ed5e89a48c Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-minimal:master Pushing new image... done. #################### Running Image cp2k-minimal #################### EndDate: 2023-02-03 18:18:42+00:00