StartDate: 2026-10-22 18:28:03+00:00 Worker: hzdr11 Memory: 64g CpuId: 32x AMD EPYC (1st Gen) (Naples ZP-B2) [Zen], 14nm GpuId: 1x NVIDIA A40 SpackCache: ready CommitSHA: fcab26ef4f4075c0443845257399dfdbbb96f53f CommitTime: 2026-10-22 20:19:13 +0200 CommitAuthor: Ole Schütt CommitSubject: CI: Add tests for Nividia Ampere (#6329) STEP 1/48: FROM docker.io/nvidia/cuda:12.9.1-devel-ubuntu24.04 Trying to pull docker.io/nvidia/cuda:12.9.1-devel-ubuntu24.04... Getting image source signatures Copying blob sha256:15a17189b2df6f2a5b84716dd422741e91bec18d40f6cd72f7dea007a02d45aa Copying blob sha256:32f112e3802cadcab3543160f4d2aa607b3cc1c62140d57b4f5441384f40e927 Copying blob sha256:02559cd4bc8db240554ff3a4e38df5909d4745846b3e3a4df865d102f0a6d0d9 Copying blob sha256:2cd52cbb1ebefad9b697ee1c60a7ba7ce8293404a1ad596fd257efdf0e9ec8d6 Copying blob sha256:6e8af4fd0a071982e528b634ba99dec2474c21147f99748be708f36e10e3f4c2 Copying blob sha256:644e9b20358325501941bab7efe2465969b1101fd546be263fc7c2d12d2d8c6c Copying blob sha256:02cb0e091e334f5f0b222d9bc044d174ed386f1b30d3959d0e79ed725eb9cb15 Copying blob sha256:9c3d619183d2383e5d618638762511e6711c112a9e8f7e50031f94b839b2c25e Copying blob sha256:7f7602a82106bfe07dabfc1cd3799c2b0ee0f1314f4cb28535f7f1b7c00fbec4 Copying blob sha256:5a2aba542b08b08acc6ca580eb15aec763e088eed8c62eb5528e0490078951c6 Copying blob sha256:6cb9b761b8771e76ec5ff0e90e9165ee60d170c20a9e153b52cef78de6ca15d4 Copying config sha256:eecafe98c3e152dda62a8a2370b9776a3dc83d6043d7341dabeb6dc4a031d8ea Writing manifest to image destination STEP 2/48: ENV "PYTHON_CPU_COUNT"="32" --> Using cache a1c0958ce6e9533b47b7437ab2a9a2d8321d0b1cad389215fb5c88d972ef2663 --> a1c0958ce6e9 STEP 3/48: ENV CUDA_PATH /usr/local/cuda --> Using cache 43888665ee5d4d4831d3b8ada419f478605dd49b6417100dd890621d81aaa187 --> 43888665ee5d STEP 4/48: ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 --> Using cache c663128725dbcc47724e20c5fcd7e9f85ac1201a2ac969897e46065556177679 --> c663128725db STEP 5/48: ENV CUDA_CACHE_DISABLE 1 --> Using cache 8fe86c6333352a7832aeda9763b6302fb0899365a0e1d99b04e288290a9f451a --> 8fe86c633335 STEP 6/48: RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* --> Using cache 6f97510ad31e8add81b076bd99dcd4838e6786194bb453ba146c1c48164806e1 --> 6f97510ad31e STEP 7/48: WORKDIR /opt/cp2k-toolchain --> Using cache 96d9543900994f2f11401255dedeb84f60626d13eb7ee19f05cf1cfe2c2a1581 --> 96d954390099 STEP 8/48: COPY ./tools/toolchain/install_requirements*.sh ./ --> Using cache 9c0c4fed187b9e3803d560588bfffbe76a8f0f61e4291d8dd22820e5cefc2e5a --> 9c0c4fed187b STEP 9/48: RUN ./install_requirements.sh ubuntu --> Using cache 6ef33ed14c4b3c5d1c54f557e22e9f6184feca39185df68ac93dfc52b719ba11 --> 6ef33ed14c4b STEP 10/48: RUN mkdir scripts --> Using cache a3d867e5fe20467e120f146540b760c40d12360edff66a81689a37a1ed729582 --> a3d867e5fe20 STEP 11/48: COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./scripts/ --> Using cache 54ca309d7e1f08827bb823f47c8acbf90c2dbc61f20f78216c3c889235433d1a --> 54ca309d7e1f STEP 12/48: COPY ./tools/toolchain/install_cp2k_toolchain.sh . --> Using cache c6b79b1ecd0c6c084bc48bc92b6455be16e2ebaff99f4712e9c1a2be92f42fe7 --> c6b79b1ecd0c STEP 13/48: RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=A100 --dry-run --> Using cache 4a6d2042831e7d04ea251362fb80be7704da80672042ee03a7da14e7a36db01c --> 4a6d2042831e STEP 14/48: COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ --> Using cache d830fc68218cd07590ec04a5a34b9a853da805800f5cd98187b2fb1518ba8330 --> d830fc68218c STEP 15/48: RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build --> Using cache 2ad444e8d18d21c82a4f57454da6d958df8c538277f0be9910b16e7d4588a5b1 --> 2ad444e8d18d STEP 16/48: COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ --> Using cache f502b66d29c5fb7826a3c26caaf826f983fad5fbc2eeb16c2ac478f4371ac1af --> f502b66d29c5 STEP 17/48: RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build --> Using cache 8b4dbd3f13128dea3b4cc2d6eb1f90bc01cfdb36cce85d7dbc2b732e88cd9eb2 --> 8b4dbd3f1312 STEP 18/48: COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ --> Using cache fd53b4ee793dcfb266cf3f31add023af9b5c0b7e9f0f5121016830f1886e75b2 --> fd53b4ee793d STEP 19/48: RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build --> Using cache c4952cb34a0a3ffc61d66bd3ccd41c506f9dc852234fa71627a63012c0f91b80 --> c4952cb34a0a STEP 20/48: COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ --> Using cache 822afdf4d2dbcf78ed3657e04411b1947ee07607a5707c86ebb43331a95dd898 --> 822afdf4d2db STEP 21/48: RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build --> Using cache 9269dd8da2b71e0eb88f92200acba4619c2eb5c09ca8ff8a09d00357a2924fc3 --> 9269dd8da2b7 STEP 22/48: COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ --> Using cache 2ed4e8c1999aa80bd4776823d3e65a7d018dff726c0044e55fbb18c2078544d8 --> 2ed4e8c1999a STEP 23/48: RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build --> Using cache 31fe5506b974b297c6ac7d6a299389158b7fc883705c470c3c7faebc869b1b8e --> 31fe5506b974 STEP 24/48: COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ --> Using cache 5911c07a8fdda958457989a290f017aafe511ef556e21c585e00bb617ef012c3 --> 5911c07a8fdd STEP 25/48: RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build --> Using cache 63a6ce90bc684d566799295b81d1585671ae64e7fd12ba54a031652d8b819de5 --> 63a6ce90bc68 STEP 26/48: COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ --> Using cache 3bf6e916b46a0f3bd078b6f1b3b637d657e973aadbfe1a29336dd295246a02f1 --> 3bf6e916b46a STEP 27/48: RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build --> Using cache 25bb6964788ba1466a6c73863482f78d9826fb980b7c6cdc0acaff5e65e2a29d --> 25bb6964788b STEP 28/48: COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ --> Using cache 3837924dc9d00b7d6ebf95dbc20a812e02a350ae89a9c2b9004b5e21a0430208 --> 3837924dc9d0 STEP 29/48: RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build --> Using cache 37231964ff6322b256af0780f14d1161bbe68672d5d6d8f0feb60f88459017b0 --> 37231964ff63 STEP 30/48: COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ --> Using cache 8cf9208e80cb68b72296bf9490c2086c8bce96d706d0f13b970cca106cb79042 --> 8cf9208e80cb STEP 31/48: RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build --> Using cache 94b30725c8e10937ea1022e26fc5f8d1297a1b5aa15eb66e611fc307c41f4cc3 --> 94b30725c8e1 STEP 32/48: COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ --> Using cache 2b74e745e06a72dd37569d20ed68745c0c5c213c2990c6a27b4ea920fb78c3d9 --> 2b74e745e06a STEP 33/48: RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build --> Using cache 3e59fa599420f9b133b4df8926372db266f3a262efdca76a040980ea9ff26530 --> 3e59fa599420 STEP 34/48: WORKDIR /opt/cp2k --> Using cache cf46144f9b6a996aafbf5053cc39398a2873b1e54aac5dd4e72fb61e83b61be9 --> cf46144f9b6a STEP 35/48: COPY ./src ./src --> Using cache 9caa01c4f3e7f341505679b37b6616d0ed114689d5f9cec1fa694209393a0faa --> 9caa01c4f3e7 STEP 36/48: COPY ./data ./data --> Using cache 3bc62147d969a96d2eaab5a94cd940a4560c60204f7f8e4489c37525257e6ed1 --> 3bc62147d969 STEP 37/48: COPY ./tools/build_utils ./tools/build_utils --> Using cache dced0ccc382b6b982e80739b07973320ba6014f0704e4b85ccd18a9dc199d165 --> dced0ccc382b STEP 38/48: COPY ./cmake ./cmake --> Using cache 94cab2262fb2ce90a61dee5070d1516ce14356ef1ebdef05f1f57fda285565a3 --> 94cab2262fb2 STEP 39/48: COPY ./CMakeLists.txt . --> Using cache 5bfe1308381275d4e3a404794207d1a4bcbd638432b5852840ffeb3c3692cac8 --> 5bfe13083812 STEP 40/48: COPY ./CMakePresets.json . --> Using cache 7d5a21afdf922250c8b8071c3d787796ed28644ec8c9404c813e679b0d120dcf --> 7d5a21afdf92 STEP 41/48: COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ --> Using cache d8b3f71936cd447f9aa252b747343ed36f8aab8971a0177301e7e328186f3c9c --> d8b3f71936cd STEP 42/48: RUN ./build_cp2k.sh toolchain_cuda_A100 psmp --> Using cache 2c03e3401e308beb34d03b94fb0ae1c09ecd51713ac43c748689f6479f39f96e --> 2c03e3401e30 STEP 43/48: COPY ./benchmarks ./benchmarks --> Using cache 99728d0eb72cdde2e90cdc95e01ce84bc8b1ead7b38578bf289d4846c26d46b6 --> 99728d0eb72c STEP 44/48: COPY ./tools/regtesting ./tools/regtesting --> Using cache 90d89190bd9346465fb92d8996a00408e15f6506280a5febd3afd28e53b2e254 --> 90d89190bd93 STEP 45/48: COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ --> Using cache 7a64828da997b7694177aaadbfcc745af5c9cc1e5b390d79f63d794e10977fcb --> 7a64828da997 STEP 46/48: RUN ./test_performance.sh "toolchain_cuda_A100" 2>&1 | tee report.log --> Using cache 55862bd11298545e44c34f4c3f6655f02771dd4d5d93a74c9344cf6160cfcacd --> 55862bd11298 STEP 47/48: CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' --> Using cache 059999195dda3321c9b2d33fdd349fde2a7e06a6b197fc4714dac15878ac33d6 --> 059999195dda STEP 48/48: ENTRYPOINT [] --> Using cache 9432e4aedce3a024d4748439b1ad57475cb30a6922cff0da0e8976a87177fc1b COMMIT cp2k-perf-cuda-ampere-c9947810 --> 9432e4aedce3 [Warning] one or more build args were not consumed: [GIT_COMMIT_SHA] Successfully tagged localhost/cp2k-perf-cuda-ampere-c9947810:latest Successfully tagged localhost/cp2k-perf-cuda-ampere-b8afb492:latest Successfully tagged localhost/cp2k-perf-cuda-ampere-f97aed08:latest 9432e4aedce3a024d4748439b1ad57475cb30a6922cff0da0e8976a87177fc1b Container build took 11 seconds. Replaying report from container: ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc libxc_gpu elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc spglib openblas libdftd4 s_dftd3 mctc-lib tblite offload_cuda spla_gemm_offloading hdf5 libGint libwignernj ========== Checking Benchmark Inputs ========= Found 89 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.027 218.218 218.218 qs_mol_dyn_low 1 2.0 0.004 0.004 217.906 217.908 qs_forces 11 3.9 0.002 0.002 217.868 217.868 qs_energies 11 4.9 0.001 0.001 201.539 201.540 scf_env_do_scf 11 5.9 0.001 0.001 181.940 181.942 scf_env_do_scf_inner_loop 108 6.5 0.007 0.009 166.360 166.360 velocity_verlet 10 3.0 0.001 0.002 129.484 129.497 qs_rho_update_rho_low 119 7.7 0.001 0.001 90.617 90.657 calculate_rho_elec 119 8.7 0.617 0.630 90.616 90.656 grid_collocate_task_list 119 9.7 81.599 82.125 81.599 82.125 rebuild_ks_matrix 119 8.3 0.001 0.001 81.569 81.586 qs_ks_build_kohn_sham_matrix 119 9.3 0.027 0.027 81.569 81.585 sum_up_and_integrate 119 10.3 0.004 0.004 72.691 72.985 integrate_v_rspace 119 11.3 0.266 0.308 72.640 72.935 qs_ks_update_qs_env 119 7.6 0.002 0.002 72.690 72.704 grid_integrate_task_list 119 12.3 68.110 68.450 68.110 68.450 dbcsr_multiply_generic 2319 12.5 0.123 0.129 24.031 24.325 qs_scf_new_mos 108 7.5 0.001 0.001 19.254 19.282 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.253 19.281 ot_scf_mini 108 9.5 0.003 0.003 17.332 17.348 init_scf_loop 11 6.9 0.001 0.001 15.532 15.533 multiply_cannon 2319 13.5 0.274 0.284 13.927 14.017 init_scf_run 11 5.9 0.000 0.000 13.238 13.239 scf_env_initial_rho_setup 11 6.9 0.000 0.001 13.238 13.238 multiply_cannon_loop 2319 14.5 0.366 0.389 12.578 12.656 fft_wrap_pw1pw2 1201 11.6 0.021 0.021 10.708 10.758 ot_mini 108 10.5 0.001 0.001 9.835 9.854 wfi_extrapolate 11 7.9 0.001 0.001 9.702 9.702 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 9.266 9.268 density_rs2pw 119 9.7 0.006 0.006 8.218 8.817 fft_wrap_pw1pw2_140 487 12.2 0.004 0.004 8.707 8.814 multiply_cannon_multrec 4638 15.5 4.408 4.428 8.530 8.552 make_m2s 4638 13.5 0.040 0.040 8.309 8.334 make_images 4638 14.5 1.192 1.238 8.112 8.143 prepare_preconditioner 11 7.9 0.000 0.000 7.383 7.396 make_preconditioner 11 8.9 0.000 0.000 7.383 7.396 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 6.835 6.986 make_full_inverse_cholesky 11 9.9 0.001 0.001 6.748 6.902 qs_ot_get_derivative 108 11.5 0.001 0.001 6.485 6.503 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 5.835 5.835 pw_gpu_r3dc1d_3d_ps 606 13.1 1.437 1.483 5.608 5.623 pw_gpu_c1dr3d_3d_ps 595 14.2 1.432 1.502 5.073 5.107 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=218.218, yerr=0.0 Plot: name="H2O-64_timings_6cpu_1gpu", title="Timings of H2O-64 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="rest", label="rest", y=61.232, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=81.599, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=68.11, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=4.408, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=1.437, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=1.432, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.029 191.706 191.706 qs_mol_dyn_low 1 2.0 0.004 0.004 191.360 191.362 qs_forces 11 3.9 0.002 0.002 191.322 191.322 qs_energies 11 4.9 0.001 0.001 174.458 174.459 scf_env_do_scf 11 5.9 0.001 0.001 155.705 155.706 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 139.309 139.309 velocity_verlet 10 3.0 0.001 0.002 116.313 116.326 rebuild_ks_matrix 107 8.3 0.001 0.001 79.384 79.414 qs_ks_build_kohn_sham_matrix 107 9.3 0.024 0.024 79.383 79.414 sum_up_and_integrate 107 10.3 0.004 0.004 70.959 71.419 integrate_v_rspace 107 11.3 0.248 0.310 70.909 71.370 qs_ks_update_qs_env 107 7.6 0.001 0.002 69.900 69.932 qs_rho_update_rho_low 107 7.7 0.001 0.001 67.308 67.326 calculate_rho_elec 107 8.7 0.562 0.568 67.308 67.326 grid_integrate_task_list 107 12.3 66.805 67.324 66.805 67.324 grid_collocate_task_list 107 9.7 59.412 59.816 59.412 59.816 dbcsr_multiply_generic 1999 12.5 0.112 0.115 22.308 22.767 qs_scf_new_mos 96 7.5 0.001 0.001 17.412 17.444 qs_scf_loop_do_ot 96 8.5 0.001 0.001 17.411 17.443 init_scf_loop 11 6.9 0.001 0.001 16.345 16.345 ot_scf_mini 96 9.5 0.003 0.003 15.730 15.758 multiply_cannon 1999 13.5 0.252 0.254 12.620 12.839 init_scf_run 11 5.9 0.000 0.000 11.708 11.708 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.707 11.707 multiply_cannon_loop 1999 14.5 0.336 0.344 11.354 11.420 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 9.854 9.855 fft_wrap_pw1pw2 1081 11.6 0.019 0.019 9.605 9.623 ot_mini 96 10.5 0.001 0.001 8.962 8.991 wfi_extrapolate 11 7.9 0.001 0.001 8.287 8.287 make_m2s 3998 13.5 0.036 0.038 7.857 8.016 multiply_cannon_multrec 3998 15.5 3.928 3.993 7.940 8.013 make_images 3998 14.5 1.143 1.150 7.668 7.823 fft_wrap_pw1pw2_140 439 12.2 0.003 0.004 7.811 7.819 prepare_preconditioner 11 7.9 0.000 0.000 7.642 7.643 make_preconditioner 11 8.9 0.000 0.000 7.642 7.643 density_rs2pw 107 9.7 0.006 0.006 7.155 7.579 make_full_inverse_cholesky 11 9.9 0.001 0.001 7.034 7.203 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 6.885 6.953 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.521 6.521 qs_ot_get_derivative 96 11.5 0.001 0.001 5.905 5.931 pw_gpu_r3dc1d_3d_ps 546 13.1 1.319 1.376 5.032 5.041 pw_gpu_c1dr3d_3d_ps 535 14.2 1.292 1.308 4.548 4.558 make_images_data 3998 15.5 0.034 0.034 3.835 3.922 potential_pw2rs 107 12.3 0.020 0.020 3.856 3.860 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=191.706, yerr=0.0 Plot: name="H2O-64_nonortho_timings_6cpu_1gpu", title="Timings of H2O-64_nonortho with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="rest", label="rest", y=58.94999999999999, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=66.805, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=59.412, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=3.928, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=1.319, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=1.292, yerr=0.0 Running w64PBE.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64PBE_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.047 711.319 711.319 qs_mol_dyn_low 1 2.0 0.004 0.004 710.785 710.787 qs_forces 11 3.9 0.002 0.002 710.746 710.747 qs_energies 11 4.9 0.001 0.001 649.067 649.067 scf_env_do_scf 11 5.9 0.001 0.002 607.767 607.768 velocity_verlet 10 3.0 0.001 0.002 559.180 559.193 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 558.289 558.289 rebuild_ks_matrix 117 8.5 0.001 0.001 352.819 352.820 qs_ks_build_kohn_sham_matrix 117 9.5 0.028 0.029 352.818 352.819 qs_rho_update_rho_low 117 7.9 0.001 0.001 309.889 309.905 calculate_rho_elec 117 8.9 0.839 0.839 309.888 309.904 sum_up_and_integrate 117 10.5 0.005 0.006 305.367 305.556 integrate_v_rspace 117 11.5 0.173 0.173 305.260 305.451 qs_ks_update_qs_env 120 7.8 0.002 0.002 304.321 304.323 grid_integrate_task_list 117 12.5 298.365 298.551 298.365 298.551 grid_collocate_task_list 117 9.9 296.725 297.192 296.725 297.192 init_scf_loop 14 6.8 0.001 0.001 49.445 49.445 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 48.791 48.793 fft_wrap_pw1pw2 2000 12.9 0.047 0.048 41.591 41.622 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.011 38.785 38.796 qs_vxc_create 117 10.5 0.003 0.003 38.204 38.251 xc_vxc_pw_create 117 11.5 0.938 0.943 38.201 38.248 init_scf_run 11 5.9 0.000 0.000 32.839 32.840 scf_env_initial_rho_setup 11 6.9 0.000 0.001 32.839 32.839 wfi_extrapolate 11 7.9 0.001 0.002 27.966 27.966 xc_pw_derive 702 13.5 0.006 0.007 22.527 22.590 pw_gpu_c1dr3d_3d_ps 1053 15.2 6.534 6.658 22.076 22.144 xc_rho_set_and_dset_create 117 12.5 0.629 0.662 21.180 21.256 dbcsr_multiply_generic 2077 12.5 0.120 0.122 19.835 20.019 pw_gpu_r3dc1d_3d_ps 947 14.5 5.771 5.859 19.455 19.552 xc_pw_divergence 117 12.5 0.003 0.004 15.583 15.659 qs_scf_new_mos 106 7.8 0.001 0.001 13.394 13.396 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.393 13.395 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 12.674 12.795 density_rs2pw 117 9.9 0.006 0.007 12.012 12.458 ot_scf_mini 106 9.8 0.003 0.003 11.936 11.939 mp_alltoall_z22v 2000 16.9 11.048 11.374 11.048 11.374 multiply_cannon 2077 13.5 0.246 0.260 11.127 11.160 multiply_cannon_loop 2077 14.5 0.353 0.364 9.981 9.999 xc_functional_eval 117 13.5 0.002 0.002 9.181 9.200 pbe_lda_eval 117 14.5 9.178 9.198 9.178 9.198 prepare_preconditioner 14 7.8 0.000 0.000 8.761 8.765 make_preconditioner 14 8.8 0.000 0.000 8.761 8.765 x_to_yz 1053 16.2 2.037 2.082 8.054 8.129 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.073 8.074 make_m2s 4154 13.5 0.036 0.037 7.239 7.286 make_images 4154 14.5 1.366 1.377 7.035 7.085 multiply_cannon_multrec 4154 15.5 3.379 3.393 7.047 7.053 ot_mini 106 10.8 0.001 0.001 6.896 6.897 build_core_ppl_forces 11 5.9 6.728 6.857 6.728 6.857 potential_pw2rs 117 12.5 0.033 0.034 6.722 6.726 yz_to_x 947 15.5 1.485 1.487 6.516 6.720 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 5.064 5.104 pw_gpu_sf 1053 16.2 4.731 4.743 4.731 4.743 qs_ot_get_derivative 106 11.8 0.001 0.001 4.610 4.610 make_full_single_inverse 14 9.8 0.002 0.002 4.483 4.484 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.924 3.979 transfer_rs2pw 479 10.8 0.008 0.008 3.447 3.973 build_kinetic_matrix_low 22 6.9 3.633 3.645 3.693 3.711 pw_gpu_fg 947 15.5 3.580 3.641 3.580 3.641 pw_gpu_cff 947 15.5 3.518 3.560 3.518 3.560 make_images_data 4154 15.5 0.034 0.035 3.396 3.422 dbcsr_mm_accdrv_process 9444 16.2 1.143 1.445 3.391 3.410 build_overlap_matrix_low 22 6.9 3.315 3.324 3.374 3.383 transfer_rs2pw_200 128 11.7 1.740 1.792 2.840 3.369 hybrid_alltoall_any 4154 16.5 2.161 2.451 3.242 3.269 pw_gpu_ffc 1053 16.2 2.736 2.769 2.736 2.769 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.716 2.753 calculate_dm_sparse 117 9.7 0.001 0.001 2.687 2.687 pw_poisson_solve 117 10.5 0.002 0.003 2.568 2.575 mp_waitall_1 58635 17.0 2.305 2.509 2.305 2.509 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.396 2.397 dbcsr_sym_matrix_vector_mult 1269 12.5 0.024 0.025 2.292 2.293 build_core_ppl 11 7.9 2.228 2.269 2.228 2.269 ot_diis_step 106 11.8 0.004 0.004 2.267 2.267 jit_kernel_multiply 10 15.0 1.977 2.263 1.977 2.263 qs_ot_get_derivative_taylor 89 12.9 0.002 0.002 2.198 2.203 gev_build_subspace 23 11.5 0.008 0.008 2.119 2.120 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.080 2.082 apply_single 120 13.8 0.001 0.001 2.079 2.082 calculate_first_density_matrix 1 7.0 0.000 0.000 2.057 2.057 cp_dbcsr_sm_fm_multiply 46 9.3 0.001 0.001 2.028 2.029 pw_derive 1053 13.8 1.971 2.010 1.971 2.010 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 1.978 1.995 cp_fm_cholesky_invert 14 10.8 1.941 1.941 1.941 1.941 dbcsr_sym_matrix_vector_mult_l 1269 13.5 1.894 1.922 1.897 1.925 transfer_pw2rs 479 13.4 0.005 0.006 1.917 1.917 mp_sendrecv_dv 479 12.8 1.307 1.794 1.307 1.794 qs_ot_get_p 120 10.5 0.001 0.001 1.753 1.764 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.707 1.709 qs_create_task_list 11 7.9 0.000 0.000 1.695 1.697 generate_qs_task_list 11 8.9 1.045 1.060 1.694 1.696 transfer_pw2rs_200 128 14.1 1.119 1.121 1.546 1.551 pw_copy 1755 13.0 1.432 1.462 1.432 1.462 cp_dbcsr_plus_fm_fm_t 22 8.9 0.000 0.000 1.434 1.435 mp_sum_d 3821 11.6 1.221 1.426 1.221 1.426 dbcsr_special_finalize 6231 15.5 0.021 0.022 1.359 1.373 multiply_cannon_sync_h2d 4154 15.5 1.268 1.327 1.268 1.327 copy_dbcsr_to_fm 143 10.8 0.082 0.084 1.289 1.291 dbcsr_merge_single_wm 4154 16.5 0.182 0.184 1.257 1.270 pw_integral_ab_c1d_c1d_gs 117 11.5 1.157 1.158 1.220 1.222 dbcsr_copy 7924 13.4 0.204 0.213 1.043 1.058 pw_poisson_set 118 11.5 0.003 0.003 1.034 1.041 calculate_rho_core 11 7.9 0.126 0.126 0.981 1.020 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 1.008 1.010 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.992 0.994 dbcsr_complete_redistribute 309 11.8 0.398 0.404 0.893 0.942 dbcsr_sort_data 4154 17.5 0.889 0.907 0.889 0.907 qs_ot_p2m_diag 19 11.0 0.024 0.025 0.882 0.883 dbcsr_to_fm_plan_create 14 12.8 0.792 0.805 0.855 0.856 dbcsr_copy_into_existing 22 7.9 0.801 0.827 0.801 0.827 copy_fm_to_dbcsr 180 10.8 0.001 0.001 0.762 0.819 pw_axpy 1170 12.0 0.797 0.804 0.797 0.804 cp_dbcsr_syevd 19 12.0 0.001 0.001 0.761 0.761 cp_fm_cholesky_decompose 28 10.5 0.747 0.751 0.747 0.751 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.735 0.735 cp_fm_diag_elpa_base 19 14.0 0.726 0.729 0.734 0.735 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=711.319, yerr=0.0 Plot: name="w64PBE_timings_6cpu_1gpu", title="Timings of w64PBE with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="rest", label="rest", y=89.27499999999998, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=298.365, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=296.725, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=11.048, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=9.178, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=6.728, yerr=0.0 Running w64SCAN.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64SCAN_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.100 0.104 1431.215 1431.215 qs_mol_dyn_low 1 2.0 0.003 0.003 1429.805 1429.807 qs_forces 11 3.9 0.002 0.002 1429.767 1429.767 qs_energies 11 4.9 0.001 0.001 1274.016 1274.017 scf_env_do_scf 11 5.9 0.001 0.002 1218.788 1218.789 velocity_verlet 10 3.0 0.001 0.001 1138.542 1138.555 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 1113.037 1113.037 rebuild_ks_matrix 117 8.5 0.001 0.001 927.442 927.464 qs_ks_build_kohn_sham_matrix 117 9.5 0.026 0.027 927.442 927.463 qs_ks_update_qs_env 119 7.8 0.001 0.002 782.407 782.424 sum_up_and_integrate 117 10.5 0.007 0.007 681.859 685.595 integrate_v_rspace 234 11.5 0.194 0.203 681.239 685.010 grid_integrate_task_list 234 12.5 641.183 646.328 641.183 646.328 qs_rho_update_rho_low 117 7.9 0.001 0.001 458.162 458.165 calculate_rho_elec 234 8.9 4.804 4.809 458.161 458.164 grid_collocate_task_list 234 9.9 383.628 386.005 383.628 386.005 qs_vxc_create 117 10.5 0.003 0.003 215.716 216.060 xc_vxc_pw_create 117 11.5 3.097 3.144 215.713 216.058 fft_wrap_pw1pw2 3053 12.6 0.074 0.075 172.871 173.197 fft_wrap_pw1pw2_400 1649 13.9 0.012 0.013 160.086 160.169 xc_rho_set_and_dset_create 117 12.5 2.009 2.068 159.933 160.158 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 145.333 145.335 xc_functional_eval 234 13.5 0.005 0.005 119.666 119.796 libxc_spin_unpolarized_eval 234 14.5 119.195 119.317 119.662 119.791 init_scf_loop 13 6.8 0.001 0.001 105.715 105.715 pw_gpu_r3dc1d_3d_ps 1532 14.1 33.812 33.882 88.435 88.774 pw_gpu_c1dr3d_3d_ps 1521 15.1 34.225 34.442 84.343 85.004 xc_pw_derive 702 13.5 0.008 0.008 75.547 76.180 density_rs2pw 234 9.9 0.014 0.015 68.762 71.559 xc_pw_divergence 117 12.5 0.004 0.004 51.227 51.688 init_scf_run 11 5.9 0.000 0.000 46.853 46.854 scf_env_initial_rho_setup 11 6.9 0.000 0.001 46.853 46.853 potential_pw2rs 234 12.5 0.170 0.172 39.860 41.224 wfi_extrapolate 11 7.9 0.001 0.001 40.555 40.555 mp_alltoall_z22v 3053 16.6 36.324 37.349 36.324 37.349 yz_to_x 1532 15.1 6.231 6.834 26.058 26.287 dbcsr_multiply_generic 2139 12.6 0.125 0.135 22.341 26.111 x_to_yz 1521 16.1 6.991 7.634 23.488 23.937 transfer_rs2pw 947 10.9 0.019 0.019 15.332 17.756 pw_gpu_sf 1521 16.1 16.651 16.719 16.651 16.719 pw_gpu_fg 1532 15.1 16.024 16.082 16.024 16.082 transfer_rs2pw_400 245 11.8 8.681 8.804 12.458 14.904 qs_scf_new_mos 106 7.8 0.001 0.001 12.815 12.818 qs_scf_loop_do_ot 106 8.8 0.001 0.001 12.814 12.817 pw_gpu_cff 1532 15.1 12.362 12.378 12.362 12.378 ot_scf_mini 106 9.8 0.003 0.003 11.414 11.424 pw_poisson_solve 117 10.5 0.002 0.003 10.753 11.061 multiply_cannon 2139 13.6 0.266 0.277 10.795 10.876 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 10.290 10.382 transfer_pw2rs 947 13.5 0.014 0.014 10.238 10.238 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 9.795 10.179 pw_gpu_ffc 1521 16.1 9.951 10.012 9.951 10.012 multiply_cannon_loop 2139 14.6 0.335 0.346 9.671 9.750 pw_derive 1053 13.8 8.541 9.190 8.541 9.190 transfer_pw2rs_400 245 14.3 6.922 6.932 8.487 8.496 prepare_preconditioner 13 7.8 0.000 0.000 8.190 8.193 make_preconditioner 13 8.8 0.000 0.000 8.189 8.193 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.988 7.988 mp_sum_l 6446 13.6 4.023 7.666 4.023 7.666 multiply_cannon_multrec 4278 15.6 3.347 3.425 7.108 7.201 pw_copy 2223 13.1 6.467 6.960 6.467 6.960 ot_mini 106 10.8 0.001 0.001 6.721 6.739 mp_sendrecv_dv 947 12.9 4.445 6.710 4.445 6.710 make_m2s 4278 13.6 0.038 0.039 6.530 6.540 make_images 4278 14.6 1.208 1.316 6.320 6.343 pw_poisson_set 118 11.5 0.004 0.004 4.930 5.238 build_core_ppl_forces 11 5.9 5.003 5.132 5.003 5.132 qs_ot_get_derivative 106 11.8 0.001 0.001 4.533 4.548 pw_axpy 1638 11.7 4.073 4.368 4.073 4.368 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.270 4.317 pw_integral_ab_c1d_c1d_gs 117 11.5 3.945 3.946 4.137 4.240 make_full_single_inverse 13 9.8 0.002 0.002 4.178 4.178 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.701 3.759 mp_waitall_1 60839 17.0 3.470 3.679 3.470 3.679 dbcsr_mm_accdrv_process 9536 16.3 1.187 1.510 3.525 3.530 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.463 3.479 build_kinetic_matrix_low 22 6.9 3.260 3.273 3.308 3.323 build_overlap_matrix_low 22 6.9 3.031 3.033 3.080 3.084 make_images_data 4278 15.6 0.035 0.036 2.957 3.034 mp_sum_d 3883 11.6 2.341 3.033 2.341 3.033 hybrid_alltoall_any 4278 16.6 1.984 1.991 2.806 2.884 calculate_dm_sparse 117 9.7 0.001 0.001 2.641 2.648 transfer_rs2pw_140 234 11.9 1.889 1.915 2.406 2.426 jit_kernel_multiply 10 15.0 2.041 2.357 2.041 2.357 calculate_rho_core 11 7.9 0.338 0.338 2.217 2.267 fft_wrap_pw1pw2_50 468 13.2 0.002 0.003 2.227 2.236 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.216 2.217 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 2.191 2.202 ot_diis_step 106 11.8 0.004 0.004 2.171 2.171 dbcsr_sym_matrix_vector_mult 1206 12.5 0.023 0.024 2.149 2.151 calculate_first_density_matrix 1 7.0 0.000 0.000 2.087 2.089 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 1.995 2.005 apply_single 119 13.8 0.001 0.001 1.994 2.004 gev_build_subspace 22 11.5 0.008 0.008 1.992 1.996 cp_dbcsr_sm_fm_multiply 45 9.4 0.001 0.001 1.957 1.959 dbcsr_sym_matrix_vector_mult_l 1206 13.5 1.782 1.872 1.785 1.875 cp_fm_cholesky_invert 13 10.8 1.812 1.812 1.812 1.812 build_core_ppl 11 7.9 1.751 1.793 1.751 1.793 qs_ot_get_p 119 10.6 0.001 0.001 1.727 1.746 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.671 1.677 pw_zero 702 12.6 1.485 1.576 1.485 1.576 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.447 1.447 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1431.215, yerr=0.0 Plot: name="w64SCAN_timings_6cpu_1gpu", title="Timings of w64SCAN with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="rest", label="rest", y=216.65999999999985, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=641.183, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=383.628, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=119.195, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=36.324, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=34.225, yerr=0.0 Running ZnO.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/ZnO_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.018 71.555 71.555 qs_energies 1 2.0 0.001 0.001 70.643 70.643 scf_env_do_scf 1 3.0 0.000 0.000 69.469 69.469 scf_env_do_scf_inner_loop 10 4.0 0.004 0.004 69.469 69.469 qs_scf_new_mos_kp 10 5.0 0.000 0.000 59.181 59.789 do_general_diag_kp 10 6.0 22.051 22.131 59.181 59.789 cp_cfm_geeig_local 15179 7.0 18.619 18.689 18.619 18.689 kpoint_density_transform 10 7.0 0.008 0.008 16.835 16.835 kpoint_density_transform_regul 10 8.0 0.128 0.128 16.799 16.799 kp_density_fft 10 9.0 1.384 1.438 13.097 13.098 k_grid_to_cell_fft 910 10.0 2.832 3.039 9.820 9.887 qs_ks_update_qs_env 10 5.0 0.000 0.000 6.794 7.402 rebuild_ks_matrix 10 6.0 0.000 0.000 6.671 7.280 qs_ks_build_kohn_sham_matrix 10 7.0 0.007 0.007 6.671 7.279 fft3d_s 28881 11.0 6.967 7.107 6.989 7.129 sum_up_and_integrate 10 8.0 0.000 0.000 6.443 7.053 integrate_v_rspace 10 9.0 0.006 0.007 6.442 7.052 grid_integrate_task_list 10 10.0 6.167 6.775 6.167 6.775 qs_rho_update_rho_low 11 5.0 0.000 0.000 3.980 3.982 calculate_rho_elec 11 6.0 0.008 0.008 3.980 3.982 grid_collocate_task_list 11 7.0 3.314 3.621 3.314 3.621 copy_fm_to_dbcsr 8860 9.0 0.046 0.049 1.812 1.924 mp_alltoall_z11v 910 10.0 1.893 1.905 1.893 1.905 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=71.555, yerr=0.0 Plot: name="ZnO_timings_6cpu_1gpu", title="Timings of ZnO with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="rest", label="rest", y=14.437000000000012, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=22.051, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=18.619, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=6.967, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=6.167, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=3.314, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.020 96.099 96.099 qs_energies 1 2.0 0.000 0.000 95.859 95.859 mp2_main 1 3.0 0.000 0.000 88.555 88.555 mp2_gpw_main 1 4.0 0.000 0.000 87.140 87.141 rpa_ri_compute_en 1 5.0 0.000 0.000 82.563 82.563 rpa_num_int 1 6.0 0.001 0.001 82.560 82.560 dbt_total 2336 9.6 0.022 0.023 65.651 65.651 compute_mat_P_omega 1 7.0 0.001 0.002 65.158 65.165 compute_mat_P_omega_contract 10 8.0 5.163 5.386 64.838 64.839 dbt_contract 787 11.0 0.052 0.056 43.935 43.940 dbt_tas_total 1149 12.2 0.143 0.150 35.687 35.687 dbt_tas_multiply 807 12.1 0.003 0.003 34.612 34.618 dbt_tas_dbm 807 14.1 0.007 0.007 26.778 26.778 dbm_multiply 807 16.1 25.150 26.154 25.150 26.154 dbt_copy 1107 10.7 0.083 0.091 20.461 21.145 compute_mat_P_omega_calc_M_occ 250 9.0 5.197 5.438 20.906 20.906 dbt_tas_mm_1N 524 15.1 0.003 0.003 13.966 14.800 dbt_reshape 594 11.8 6.276 6.559 12.368 12.685 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.002 12.083 12.083 compute_QP_energies 1 7.0 0.000 0.000 11.796 11.796 compute_self_energy_cubic_gw 1 8.0 0.084 0.091 11.796 11.796 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 11.521 11.522 dbm_reserve_blocks 3634 15.3 10.421 10.599 10.421 10.599 dbt_tas_reserve_blocks_index 3266 14.3 0.391 0.394 10.361 10.493 dbt_tas_mm_2 251 15.0 0.003 0.003 10.141 10.141 dbt_reserve_blocks_index 2347 13.0 0.286 0.295 8.959 9.052 dbt_reserve_blocks_index_array 2289 12.1 0.010 0.011 8.722 8.839 dbt_crop 1042 12.0 5.923 6.247 7.745 8.116 contract_cubic_gw 21 9.0 0.000 0.000 7.172 7.172 scf_env_do_scf 1 3.0 0.000 0.000 6.826 6.826 scf_env_do_scf_inner_loop 17 4.0 0.001 0.002 6.826 6.826 mp_sync 8688 11.6 3.665 5.820 3.665 5.820 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.045 5.047 dbt_tas_copy 511 11.5 3.186 3.438 4.606 4.877 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.637 4.831 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 4.805 4.813 multiply_cannon 30 9.1 0.024 0.025 4.441 4.680 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 4.573 4.573 multiply_cannon_loop 30 10.1 0.007 0.007 4.332 4.525 qs_scf_new_mos 17 5.0 0.000 0.001 3.656 3.852 multiply_cannon_multrec 60 11.1 0.286 0.288 3.667 3.684 dbcsr_mm_accdrv_process 328 12.3 1.778 1.781 3.086 3.114 exchange_matrix_buffers 595 12.8 1.177 1.492 2.695 2.756 mp_waitall_1 1493 13.0 1.791 2.407 1.791 2.407 calculate_dm_sparse 17 6.0 0.000 0.000 2.183 2.374 cp_dbcsr_plus_fm_fm_t 17 7.0 0.000 0.001 2.183 2.373 qs_ks_build_kohn_sham_matrix 18 6.9 0.004 0.004 2.190 2.195 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.150 2.155 rebuild_ks_matrix 17 6.0 0.000 0.000 2.146 2.151 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.164 0.167 2.043 2.146 compute_W_cubic_GW 10 7.0 0.001 0.001 2.110 2.116 dbt_split_copyback 70 10.6 0.627 0.638 2.056 2.106 convert_to_new_pgrid 2421 14.1 0.027 0.027 1.989 2.049 dbm_copy 1614 15.1 1.963 2.022 1.963 2.022 fft_wrap_pw1pw2 301 10.2 0.004 0.005 1.956 1.967 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=96.099, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_6cpu_1gpu", title="Timings of GW_PBE_4benzene with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="rest", label="rest", y=43.132000000000005, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=25.15, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.421, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.276, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=5.923, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="compute_mat_P_omega_calc_M_occ", label="compute_mat_P_omega_calc_M_occ", y=5.197, yerr=0.0 Running RI-HFX_H2O-32.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.024 151.009 151.009 qs_forces 1 2.0 0.000 0.000 150.672 150.672 rebuild_ks_matrix 7 6.6 0.000 0.000 146.263 146.263 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 146.263 146.263 hfx_ks_matrix 7 8.6 0.000 0.000 143.030 143.030 dbt_total 849 11.0 0.009 0.009 105.219 105.219 hfx_ri_update_ks 7 9.6 0.000 0.000 84.251 84.251 hfx_ri_update_ks_Pmat 7 10.6 17.336 18.345 84.248 84.248 qs_energies 1 3.0 0.000 0.000 81.566 81.566 scf_env_do_scf 1 4.0 0.000 0.000 79.548 79.548 qs_ks_update_qs_env 8 6.0 0.000 0.000 77.199 77.199 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 69.067 69.067 dbt_contract 207 12.4 0.044 0.047 65.544 65.546 hfx_ri_update_forces 1 7.0 0.911 0.911 58.777 58.778 dbt_tas_total 369 13.4 0.070 0.075 54.986 54.986 dbt_tas_multiply 216 13.5 0.001 0.001 52.128 52.130 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 42.958 42.958 dbt_tas_dbm 216 15.5 0.002 0.002 41.459 41.459 dbm_multiply 216 17.5 38.434 39.735 38.434 39.735 init_scf_loop 2 5.0 0.000 0.000 36.589 36.589 dbt_copy 423 11.8 0.047 0.054 34.418 35.691 hfx_ri_forces_Pmat_3c 1 8.0 2.633 2.673 33.538 33.577 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 24.058 24.058 dbt_reshape 175 13.2 11.047 11.449 21.582 21.997 precalc_derivatives 1 8.0 1.284 1.297 19.167 19.167 dbt_tas_reserve_blocks_index 1323 15.4 1.127 1.137 17.344 18.208 dbm_reserve_blocks 1491 16.3 17.037 17.881 17.037 17.881 dbt_tas_mm_2 91 16.5 0.001 0.001 17.042 17.042 dbt_reserve_blocks_index 889 14.5 0.469 0.478 14.232 14.864 dbt_reserve_blocks_index_array 859 13.5 0.006 0.007 13.916 14.547 dbt_tas_mm_3T 77 17.1 0.001 0.001 13.208 13.971 dbt_crop 372 13.7 10.004 10.417 12.807 13.465 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 13.183 13.183 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 12.416 12.416 mp_sync 2901 12.8 7.633 11.810 7.633 11.810 build_3c_derivatives 3 9.0 1.329 1.339 9.890 9.892 dbt_tas_copy 248 12.5 4.555 5.034 7.814 8.530 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 7.859 7.859 dbt_tas_mm_3N 37 15.4 0.000 0.000 7.685 7.765 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.442 4.462 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 4.166 4.166 exchange_matrix_buffers 175 14.2 2.441 2.505 3.948 3.951 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 3.667 3.667 dbcsr_multiply_generic 161 10.8 0.007 0.007 3.612 3.622 dbt_tas_reserve_blocks_templat 266 13.6 0.080 0.082 3.294 3.529 multiply_cannon 161 11.8 0.035 0.038 3.339 3.361 dbt_tas_replicate 168 15.1 1.910 1.940 3.311 3.346 multiply_cannon_loop 161 12.8 0.030 0.033 3.208 3.226 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=151.009, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_6cpu_1gpu", title="Timings of RI-HFX_H2O-32 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="rest", label="rest", y=57.150999999999996, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=38.434, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=17.336, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.037, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=11.047, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=10.004, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.009 138.862 138.862 qs_energies 1 2.0 0.000 0.000 138.731 138.732 mp2_main 1 3.0 0.000 0.000 125.467 125.468 mp2_gpw_main 1 4.0 0.001 0.001 124.969 124.970 mp2_ri_gpw_compute_in 1 5.0 0.080 0.086 79.750 79.781 mp2_ri_gpw_compute_in_loop 1 6.0 0.006 0.006 73.071 73.095 mp2_eri_3c_integrate_gpw 1328 7.0 0.010 0.010 42.569 47.336 mp2_ri_gpw_compute_en 1 5.0 0.011 0.012 45.182 45.213 mp2_ri_gpw_compute_en_RI_loop 1 6.0 4.626 4.741 44.722 44.722 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.316 0.318 35.397 35.495 local_gemm 1040 8.0 35.082 35.181 35.082 35.181 dbcsr_multiply_generic 2666 8.0 0.091 0.097 29.759 34.324 ao_to_mo_and_store_B_mult_1 1328 7.0 0.008 0.008 28.573 33.139 integrate_v_rspace 1338 8.0 0.594 0.719 32.442 33.044 grid_integrate_task_list 1338 9.0 30.625 30.996 30.625 30.996 multiply_cannon 2666 9.0 0.269 0.281 17.857 20.225 multiply_cannon_loop 2666 10.0 0.228 0.245 16.979 19.169 fft_wrap_pw1pw2 26668 10.4 0.062 0.063 13.047 18.685 collocate_function 1328 8.0 2.967 2.970 10.849 16.753 pw_gpu_r3dc1d_3d 13282 12.2 9.558 15.315 9.558 15.315 make_m2s 5332 9.0 0.031 0.034 11.316 13.390 multiply_cannon_multrec 2676 11.0 9.305 10.581 11.892 13.339 make_images 5332 10.0 5.465 6.547 11.154 13.208 scf_env_do_scf 1 3.0 0.000 0.000 12.269 12.270 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 12.269 12.270 fft_wrap_pw1pw2_10 15957 11.5 0.011 0.011 6.852 11.175 fft_wrap_pw1pw2_20 10647 11.4 0.010 0.010 5.472 6.783 get_2c_integrals 1 6.0 0.001 0.001 6.536 6.599 compute_2c_integrals 1 7.0 0.005 0.007 6.046 6.047 compute_2c_integrals_loop_lm 1 8.0 0.004 0.005 5.745 5.993 mp2_eri_2c_integrate_gpw 1 9.0 1.487 1.535 5.741 5.988 make_images_data 5332 11.0 0.038 0.039 4.537 5.407 hybrid_alltoall_any 5332 12.0 4.446 5.310 4.455 5.320 qs_scf_new_mos 10 5.0 0.000 0.000 5.106 5.109 qs_rho_update_rho_low 11 5.0 0.000 0.000 4.353 4.353 calculate_rho_elec 11 6.0 0.016 0.016 4.353 4.353 eigensolver 11 5.8 0.001 0.001 3.811 3.815 grid_collocate_task_list 11 7.0 3.810 3.811 3.810 3.811 qs_ks_update_qs_env 10 5.0 0.000 0.000 3.384 3.387 rebuild_ks_matrix 10 6.0 0.000 0.000 3.376 3.379 qs_ks_build_kohn_sham_matrix 10 7.0 0.002 0.002 3.376 3.379 sum_up_and_integrate 10 8.0 0.000 0.000 3.241 3.249 cp_fm_diag_elpa 11 6.8 0.000 0.000 3.170 3.171 cp_fm_diag_elpa_base 11 7.8 3.082 3.095 3.168 3.168 calculate_norms 5312 11.0 2.574 2.778 2.574 2.778 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=138.862, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_6cpu_1gpu", title="Timings of RI-MP2_ammonia with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="rest", label="rest", y=48.827, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=35.082, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=30.625, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d", label="pw_gpu_r3dc1d_3d", y=9.558, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.305, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="make_images", label="make_images", y=5.465, yerr=0.0 Running diag_cu144_broy.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/diag_cu144_broy_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.074 0.076 466.857 466.857 qs_energies 1 2.0 0.000 0.000 466.083 466.084 scf_env_do_scf 1 3.0 0.000 0.000 447.893 447.893 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 447.893 447.893 qs_ks_update_qs_env 15 5.0 0.000 0.000 266.322 267.237 rebuild_ks_matrix 15 6.0 0.000 0.000 266.242 267.156 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 266.242 267.156 sum_up_and_integrate 15 8.0 0.001 0.001 238.683 239.594 integrate_v_rspace 15 9.0 0.022 0.023 238.670 239.581 grid_integrate_task_list 15 10.0 233.554 234.468 233.554 234.468 qs_rho_update_rho_low 16 5.0 0.000 0.000 135.400 135.401 calculate_rho_elec 16 6.0 0.131 0.131 135.400 135.401 grid_collocate_task_list 16 7.0 126.953 127.070 126.953 127.070 qs_scf_new_mos 15 5.0 0.001 0.001 53.326 54.243 eigensolver 15 6.0 0.003 0.004 48.712 48.731 fft_wrap_pw1pw2 1071 10.6 0.024 0.024 35.201 35.204 cp_fm_diag_elpa 15 7.0 0.000 0.000 33.305 33.309 cp_fm_diag_elpa_base 15 8.0 32.142 32.628 33.300 33.300 qs_vxc_create 15 8.0 0.044 0.045 26.794 26.803 calculate_vxc_nlvdw 15 9.0 0.645 0.652 17.885 17.894 fft_wrap_pw1pw2_150 735 11.9 0.004 0.004 17.724 17.745 pw_gpu_r3dc1d_3d_ps 516 12.6 3.708 3.773 17.685 17.714 pw_gpu_c1dr3d_3d_ps 555 12.7 3.364 3.472 17.486 17.518 cp_fm_cholesky_restore 45 7.0 14.392 14.833 14.392 14.833 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=466.857, yerr=0.0 Plot: name="diag_cu144_broy_timings_6cpu_1gpu", title="Timings of diag_cu144_broy with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="rest", label="rest", y=56.108000000000004, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=233.554, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=126.953, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=32.142, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=14.392, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=3.708, yerr=0.0 Running bench_dftb.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/bench_dftb_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 2.554 3.456 155.554 155.554 qs_energies 1 2.0 0.000 0.000 152.032 152.033 ls_scf 1 3.0 0.000 0.000 146.967 146.969 ls_scf_main 1 4.0 0.000 0.001 138.534 138.535 density_matrix_trs4 5 5.0 0.003 0.003 110.801 111.027 dbcsr_multiply_generic 95 6.2 0.198 0.202 80.814 81.217 multiply_cannon 95 7.2 3.115 3.330 59.928 63.637 multiply_cannon_loop 95 8.2 0.233 0.255 50.161 53.939 multiply_cannon_multrec 190 9.2 28.498 29.264 31.230 32.019 arnoldi_extremal 6 6.2 0.000 0.000 27.513 27.525 arnoldi_normal_ev 6 7.2 0.003 0.003 27.513 27.525 build_subspace 12 8.2 0.018 0.018 27.037 27.038 dbcsr_matrix_vector_mult 310 9.0 0.051 0.053 22.727 26.760 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.491 26.729 dbcsr_matrix_vector_mult_local 310 10.0 22.169 26.199 22.170 26.200 calculate_norms 380 9.2 17.006 21.486 17.006 21.486 matrix_ls_to_qs 5 6.0 0.000 0.000 15.182 17.223 qs_ks_update_qs_env 6 6.2 0.000 0.000 12.836 15.117 make_m2s 190 7.2 0.015 0.015 14.309 14.536 make_images 190 8.2 3.399 3.441 13.749 13.916 dbcsr_complete_redistribute 11 7.5 7.328 7.381 10.608 10.616 rebuild_ks_matrix 6 7.2 0.000 0.000 10.484 10.485 build_dftb_ks_matrix 6 8.2 0.000 0.001 10.483 10.485 build_dftb_coulomb 6 9.2 0.549 0.575 10.302 10.303 matrix_decluster 5 7.0 0.000 0.000 9.794 9.796 mp_sum_l 421 7.0 4.898 9.739 4.898 9.739 tb_ewald_overlap 6 10.2 8.741 9.072 8.741 9.072 dbcsr_copy 443 8.0 0.745 0.921 6.142 8.361 mp_sum_dv 1545 10.5 4.155 8.099 4.155 8.099 Gram_Schmidt_ortho 366 9.2 0.041 0.044 4.017 7.981 dbcsr_copy_into_existing 5 8.0 5.388 7.431 5.388 7.431 ls_scf_init_scf 1 4.0 0.000 0.000 7.084 7.086 dbcsr_multiply_generic_mpsum_f 71 7.2 0.000 0.000 3.450 6.869 dbcsr_dot 66 6.3 1.177 1.324 4.070 6.779 mp_sum_d 888 5.6 3.353 6.610 3.353 6.610 ls_scf_init_matrix_S 1 5.0 0.000 0.000 5.520 5.531 dbcsr_finalize 277 7.6 0.073 0.082 5.091 5.507 make_images_data 190 9.2 0.005 0.005 5.080 5.203 dbcsr_add_d 130 6.0 0.001 0.001 4.485 5.125 dbcsr_add_anytype 130 7.0 2.359 2.776 4.484 5.125 dbcsr_merge_all 247 8.6 0.722 0.791 4.663 5.070 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 5.028 5.030 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 5.026 5.027 hybrid_alltoall_any 201 10.0 3.101 3.323 4.783 4.939 mp_waitall_1 2666 10.6 3.393 4.823 3.393 4.823 build_qs_neighbor_lists 1 4.0 0.000 0.000 4.649 4.674 evaluate_core_matrix_traces 6 7.2 0.000 0.000 2.353 4.634 calculate_ptrace_kp 6 8.2 0.000 0.000 2.353 4.634 build_neighbor_lists_sab_tbe 1 5.0 4.524 4.552 4.524 4.552 dbcsr_data_new 3509 9.3 3.355 3.393 3.355 3.393 dbcsr_special_finalize 285 9.2 0.005 0.005 3.176 3.393 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=155.554, yerr=0.0 Plot: name="bench_dftb_timings_6cpu_1gpu", title="Timings of bench_dftb with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="rest", label="rest", y=71.812, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=28.498, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=22.169, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=17.006, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=8.741, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=7.328, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.006 32.404 32.404 lib_test 1 2.0 0.000 0.000 32.395 32.398 dbcsr_run_tests 3 3.0 0.000 0.000 32.394 32.396 test_multiplies_multiproc 3 4.0 0.001 0.001 25.540 25.898 dbcsr_multiply_generic 9 5.0 0.002 0.002 21.746 21.748 multiply_cannon 9 6.0 0.371 0.398 17.615 17.811 multiply_cannon_loop 9 7.0 0.003 0.004 16.222 16.285 multiply_cannon_multrec 18 8.0 9.518 9.588 15.598 15.629 dbcsr_make_random_matrix 9 4.0 5.112 5.121 6.814 7.173 dbcsr_mm_accdrv_process 8199 9.0 3.184 3.680 5.687 5.737 dbcsr_finalize 27 5.7 0.001 0.001 3.243 4.083 dbcsr_merge_all 18 6.5 1.012 1.454 3.214 4.047 make_m2s 18 6.0 0.001 0.001 2.001 2.038 make_images 18 7.0 0.200 0.211 1.971 2.005 dbcsr_redistribute 9 5.0 1.001 1.002 1.968 1.976 dbcsr_mm_accdrv_process_sort 8199 10.0 1.844 1.856 1.844 1.856 dbcsr_data_copy_aa2 18 7.5 1.159 1.547 1.159 1.547 mp_cart_create 9 5.7 0.897 1.262 0.897 1.262 dbcsr_mp_make_env 6 4.5 0.000 0.000 0.881 1.240 dbcsr_data_new 354 7.4 1.068 1.198 1.068 1.198 jit_kernel_multiply 8 10.0 0.659 1.118 0.659 1.118 tree_to_linear_d 9 7.0 0.953 0.954 0.953 0.954 make_images_data 18 8.0 0.001 0.001 0.831 0.845 hybrid_alltoall_any 18 9.0 0.579 0.595 0.804 0.816 mp_alltoall_d11v 27 6.0 0.790 0.799 0.790 0.799 mp_sum_l 61 4.9 0.435 0.746 0.435 0.746 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.435 0.745 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=32.404, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=11.587000000000003, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.518, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=5.112, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process", label="dbcsr_mm_accdrv_process", y=3.184, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=1.844, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_data_copy_aa2", label="dbcsr_data_copy_aa2", y=1.159, yerr=0.0 Running MQAE_single_node.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/MQAE_single_node_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.033 205.655 205.655 qs_mol_dyn_low 1 2.0 0.003 0.003 204.580 204.608 qs_forces 6 3.8 0.001 0.001 157.750 157.750 qs_energies 6 4.8 0.001 0.001 149.776 149.776 scf_env_do_scf 6 5.8 0.000 0.001 142.142 142.142 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 134.318 134.318 rebuild_ks_matrix 119 8.1 0.001 0.001 90.498 90.499 qs_ks_build_kohn_sham_matrix 119 9.1 0.028 0.030 90.497 90.499 qs_ks_update_qs_env 119 7.3 0.002 0.002 84.032 84.032 velocity_verlet 5 3.0 0.002 0.002 81.019 81.051 qs_rho_update_rho_low 119 7.3 0.001 0.001 48.522 48.667 calculate_rho_elec 119 8.3 0.706 0.707 48.521 48.666 sum_up_and_integrate 119 10.1 0.005 0.005 47.397 47.438 integrate_v_rspace 119 11.1 0.024 0.027 47.289 47.340 fft_wrap_pw1pw2 2059 12.4 0.041 0.041 41.270 41.309 grid_integrate_task_list 119 12.1 40.738 40.782 40.738 40.782 fft_wrap_pw1pw2_150 1321 13.9 0.010 0.010 38.764 39.132 grid_collocate_task_list 119 9.3 36.353 36.468 36.353 36.468 qs_vxc_create 119 10.1 0.002 0.002 32.555 32.562 xc_vxc_pw_create 119 11.1 0.932 0.980 32.553 32.560 qmmm_el_coupling 6 3.8 0.000 0.000 26.422 26.515 qmmm_elec_with_gaussian 6 4.8 0.020 0.021 26.411 26.502 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 25.104 25.278 xc_pw_derive 714 13.1 0.007 0.007 22.013 22.072 pw_gpu_c1dr3d_3d_ps 1095 14.8 6.498 6.904 21.718 21.814 qmmm_elec_gaussian_low_G 6 6.8 21.321 21.395 21.321 21.395 pw_gpu_r3dc1d_3d_ps 964 14.0 5.668 6.096 19.500 19.637 qmmm_forces 6 3.8 0.003 0.004 17.654 17.655 qmmm_forces_with_gaussian 6 4.8 0.025 0.027 17.291 17.383 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 16.187 16.191 xc_rho_set_and_dset_create 119 12.1 1.404 1.520 15.596 15.925 xc_pw_divergence 119 12.1 0.003 0.003 15.557 15.753 dbcsr_multiply_generic 2616 12.3 0.083 0.090 15.291 15.446 multiply_cannon 2616 13.3 0.220 0.241 13.196 13.599 multiply_cannon_loop 2616 14.3 0.488 0.497 12.656 13.040 qmmm_forces_gaussian_low_G 6 6.8 12.766 12.776 12.766 12.776 density_rs2pw 119 9.3 0.005 0.006 11.192 11.630 mp_alltoall_z22v 2059 16.4 9.821 11.357 9.821 11.357 multiply_cannon_multrec 5232 15.3 4.959 5.328 10.137 10.352 qs_scf_new_mos 113 7.2 0.001 0.001 9.097 9.097 qs_scf_loop_do_ot 113 8.2 0.001 0.001 9.096 9.097 ot_scf_mini 113 9.2 0.002 0.002 8.678 8.680 init_scf_loop 6 6.8 0.000 0.000 7.822 7.822 x_to_yz 1095 15.8 2.234 2.568 7.375 7.659 yz_to_x 964 15.0 1.708 1.956 6.388 7.058 potential_pw2rs 119 12.1 0.019 0.020 6.526 6.536 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 6.496 6.496 init_scf_run 6 5.8 0.000 0.000 6.250 6.250 scf_env_initial_rho_setup 6 6.8 0.000 0.000 6.250 6.250 ot_mini 113 10.2 0.001 0.001 6.228 6.231 qs_ks_ddapc 119 10.1 0.002 0.002 5.759 5.778 dbcsr_mm_accdrv_process 13992 16.0 2.744 3.894 5.091 5.235 pw_gpu_sf 1095 15.8 4.920 4.921 4.920 4.921 qs_ot_get_derivative 113 11.2 0.001 0.001 4.854 4.856 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=205.655, yerr=0.0 Plot: name="MQAE_single_node_timings_6cpu_1gpu", title="Timings of MQAE_single_node with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="rest", label="rest", y=84.656, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=40.738, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=36.353, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=21.321, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=12.766, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=9.821, yerr=0.0 Summary: Performance test took 65 minutes. (cached) Status: OK Uploading artifacts... EndState: DONE EndDate: 2026-10-22 18:28:20+00:00