StartDate: 2024-07-24 09:26:28+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 28cdd9fdab67f4119b2bf8c07bd8e0de835c337c CommitTime: 2024-07-23 21:56:20 +0200 CommitAuthor: Hans Pabst CommitSubject: Removed plan_mpi_omp from tools #################### Building Image cp2k-perf-openmp #################### Dockerfile: /tools/docker/Dockerfile.test_performance Build-Path: / Build-Args: GIT_COMMIT_SHA=28cdd9fdab67f4119b2bf8c07bd8e0de835c337c Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 393.1MB Step 1/42 : FROM ubuntu:24.04 24.04: Pulling from library/ubuntu 9c704ecd0c69: Pulling fs layer 9c704ecd0c69: Download complete 9c704ecd0c69: Pull complete Digest: sha256:2e863c44b718727c860746568e1d54afd13b2fa71b160f5cd9058fc436217b30 Status: Downloaded newer image for ubuntu:24.04 ---> 35a88802559d Step 2/42 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 48eb01ba99e6 Step 3/42 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> c7c5cd604a34 Step 4/42 : RUN ./install_requirements.sh ubuntu:24.04 ---> Using cache ---> 401ad4d766fd Step 5/42 : RUN mkdir scripts ---> Using cache ---> faaa470ebcb5 Step 6/42 : 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 ---> 1fb0240b3d88 Step 7/42 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> a06efd1f3f1d Step 8/42 : RUN ./install_cp2k_toolchain.sh --install-all --with-gcc=system --dry-run ---> Using cache ---> fd3c64b981a0 Step 9/42 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 98506399c4ed Step 10/42 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> c6285dd47a24 Step 11/42 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 18da6add865a Step 12/42 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 43339f8ff1c8 Step 13/42 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 0693f12d6fba Step 14/42 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> e571045a3241 Step 15/42 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 8f909b4dfb21 Step 16/42 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 0abfd19d2b0d Step 17/42 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 3a853a6db65f Step 18/42 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 122abaf29128 Step 19/42 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 2da9eea090a7 Step 20/42 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> c4f0693bfbb9 Step 21/42 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 0baa372ec293 Step 22/42 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 000d46dadf8a Step 23/42 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 106de9ff4540 Step 24/42 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> e9d567c0e62f Step 25/42 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 383767d9e96e Step 26/42 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 8896282858d4 Step 27/42 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> Using cache ---> 91e12ec55126 Step 28/42 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Using cache ---> 3fc023314b4c Step 29/42 : WORKDIR /opt/cp2k ---> Using cache ---> 26926bc22ff4 Step 30/42 : COPY ./Makefile . ---> Using cache ---> fbbdbde40098 Step 31/42 : COPY ./src ./src ---> Using cache ---> d17ed92beda9 Step 32/42 : COPY ./exts ./exts ---> Using cache ---> d6860d7f07bf Step 33/42 : COPY ./tools/build_utils ./tools/build_utils ---> Using cache ---> 51afc6036a1e Step 34/42 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local.psmp ./arch/" ---> Running in b60504767243 './arch/local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' Removing intermediate container b60504767243 ---> d69b5c1abe67 Step 35/42 : COPY ./data ./data ---> 5b354f0885d1 Step 36/42 : COPY ./tests ./tests ---> 819872ffcf9a Step 37/42 : COPY ./tools/regtesting ./tools/regtesting ---> c74954be261f Step 38/42 : COPY ./benchmarks ./benchmarks ---> e001998416f2 Step 39/42 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> bcc7d34b41f7 Step 40/42 : RUN ./test_performance.sh "local" 2>&1 | tee report.log ---> Running in 4f257d2139ff ========== Compiling CP2K ========== Compiling cp2k... done. Checking benchmark inputs... Found 75 input files and 0 errors. ========== Running Performance Test ========== Running H2O-64.inp with 1 threads and 32 ranks... done. Running H2O-64.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/H2O-64_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.048 0.048 94.048 94.048 qs_mol_dyn_low 1 2.0 0.003 0.003 93.460 93.460 qs_forces 11 3.9 0.002 0.002 93.417 93.417 qs_energies 11 4.9 0.001 0.001 86.730 86.730 scf_env_do_scf 11 5.9 0.002 0.002 75.491 75.491 scf_env_do_scf_inner_loop 108 6.5 0.014 0.014 60.328 60.328 velocity_verlet 10 3.0 0.002 0.002 59.248 59.248 rebuild_ks_matrix 119 8.3 0.001 0.001 23.654 23.654 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.012 23.653 23.653 dbcsr_multiply_generic 2286 12.5 0.170 0.170 23.046 23.046 qs_scf_new_mos 108 7.5 0.001 0.001 22.455 22.455 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.454 22.454 qs_ks_update_qs_env 119 7.6 0.001 0.001 21.527 21.527 ot_scf_mini 108 9.5 0.002 0.002 21.075 21.075 qs_rho_update_rho_low 119 7.7 0.001 0.001 20.668 20.668 calculate_rho_elec 119 8.7 0.968 0.968 20.667 20.667 sum_up_and_integrate 119 10.3 0.001 0.001 16.251 16.251 integrate_v_rspace 119 11.3 0.096 0.096 16.153 16.153 grid_collocate_task_list 119 9.7 15.900 15.900 15.900 15.900 init_scf_loop 11 6.9 0.000 0.000 15.022 15.022 ot_mini 108 10.5 0.001 0.001 14.075 14.075 grid_integrate_task_list 119 12.3 13.754 13.754 13.754 13.754 make_m2s 4572 13.5 0.048 0.048 12.474 12.474 prepare_preconditioner 11 7.9 0.000 0.000 12.134 12.134 make_preconditioner 11 8.9 0.000 0.000 12.134 12.134 make_full_inverse_cholesky 11 9.9 0.044 0.044 10.736 10.736 qs_ot_get_derivative 108 11.5 0.001 0.001 7.571 7.571 fft_wrap_pw1pw2 1201 11.6 0.010 0.010 6.672 6.672 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.590 6.590 ot_diis_step 108 11.5 0.003 0.003 6.500 6.500 make_images 4572 14.5 2.379 2.379 6.431 6.431 dbcsr_make_dense_low 5837 15.5 0.085 0.085 6.246 6.246 multiply_cannon 2286 13.5 0.243 0.243 6.216 6.216 make_dense_data 5837 16.5 5.605 5.605 6.147 6.147 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 6.108 6.108 apply_single 119 13.6 0.000 0.000 6.108 6.108 dbcsr_make_images_dense 3978 14.8 0.018 0.018 5.656 5.656 fft_wrap_pw1pw2_140 487 12.2 1.017 1.017 5.650 5.650 multiply_cannon_loop 2286 14.5 0.093 0.093 5.623 5.623 multiply_cannon_multrec 2286 15.5 5.480 5.480 5.529 5.529 init_scf_run 11 5.9 0.003 0.003 4.054 4.054 scf_env_initial_rho_setup 11 6.9 0.002 0.002 4.051 4.051 dbcsr_complete_redistribute 329 12.2 1.953 1.953 3.978 3.978 density_rs2pw 119 9.7 0.003 0.003 3.798 3.798 dbcsr_copy 2102 12.0 0.233 0.233 3.697 3.697 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.589 3.589 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.569 3.569 wfi_extrapolate 11 7.9 0.001 0.001 3.533 3.533 dbcsr_copy_into_existing 22 7.9 3.428 3.428 3.429 3.429 copy_dbcsr_to_fm 153 11.3 0.003 0.003 3.413 3.413 cp_fm_cholesky_decompose 22 10.9 3.394 3.394 3.394 3.394 dbcsr_data_release 279534 16.0 3.280 3.280 3.280 3.280 qs_ot_get_p 119 10.4 0.001 0.001 3.186 3.186 qs_create_task_list 11 7.9 0.000 0.000 3.145 3.145 generate_qs_task_list 11 8.9 1.977 1.977 3.145 3.145 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.095 3.095 cp_fm_cholesky_invert 11 10.9 3.003 3.003 3.003 3.003 fft3d_s 1202 13.6 2.812 2.812 2.817 2.817 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.755 2.755 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.595 2.595 potential_pw2rs 119 12.3 0.048 0.048 2.304 2.304 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.191 2.191 qs_ot_get_derivative_taylor 59 13.0 0.002 0.002 2.095 2.095 copy_fm_to_dbcsr 176 11.2 0.001 0.001 2.035 2.035 ------------------------------------------------------------------------------- From /workspace/artifacts/H2O-64_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.031 52.170 52.181 qs_mol_dyn_low 1 2.0 0.003 0.005 52.009 52.014 qs_forces 11 3.9 0.002 0.003 51.963 51.964 qs_energies 11 4.9 0.001 0.001 48.492 48.496 scf_env_do_scf 11 5.9 0.001 0.003 44.789 44.790 scf_env_do_scf_inner_loop 108 6.5 0.003 0.025 41.241 41.241 velocity_verlet 10 3.0 0.001 0.003 30.786 30.787 rebuild_ks_matrix 119 8.3 0.000 0.001 20.652 20.685 qs_ks_build_kohn_sham_matrix 119 9.3 0.015 0.016 20.651 20.685 qs_ks_update_qs_env 119 7.6 0.001 0.001 18.330 18.360 sum_up_and_integrate 119 10.3 0.002 0.002 16.021 16.051 integrate_v_rspace 119 11.3 0.004 0.004 15.999 16.030 dbcsr_multiply_generic 2286 12.5 0.073 0.075 14.766 14.864 qs_rho_update_rho_low 119 7.7 0.001 0.001 14.054 14.066 calculate_rho_elec 119 8.7 0.030 0.032 14.053 14.066 grid_integrate_task_list 119 12.3 11.919 12.110 11.919 12.110 qs_scf_new_mos 108 7.5 0.001 0.001 11.977 12.014 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.976 12.013 ot_scf_mini 108 9.5 0.002 0.002 11.321 11.346 multiply_cannon 2286 13.5 0.150 0.157 10.959 11.271 multiply_cannon_loop 2286 14.5 0.103 0.111 10.390 10.597 grid_collocate_task_list 119 9.7 10.043 10.221 10.043 10.221 mp_waitall_1 158411 16.6 8.316 8.708 8.316 8.708 ot_mini 108 10.5 0.001 0.001 6.648 6.676 multiply_cannon_metrocomm3 18288 15.5 0.046 0.050 6.389 6.668 density_rs2pw 119 9.7 0.005 0.006 3.576 3.888 multiply_cannon_multrec 18288 15.5 3.580 3.763 3.591 3.774 init_scf_loop 11 6.9 0.000 0.000 3.530 3.530 potential_pw2rs 119 12.3 0.006 0.007 3.473 3.489 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.374 3.441 apply_single 119 13.6 0.000 0.000 3.374 3.441 ot_diis_step 108 11.5 0.003 0.003 3.348 3.349 qs_ot_get_derivative 108 11.5 0.001 0.001 3.277 3.303 fft_wrap_pw1pw2 1201 11.6 0.015 0.017 3.171 3.225 fft_wrap_pw1pw2_140 487 12.2 0.128 0.143 2.650 2.688 make_m2s 4572 13.5 0.047 0.052 2.598 2.659 init_scf_run 11 5.9 0.000 0.007 2.611 2.611 scf_env_initial_rho_setup 11 6.9 0.000 0.005 2.611 2.611 transfer_pw2rs 487 13.2 0.006 0.007 2.598 2.604 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.473 2.479 fft3d_ps 1201 13.6 1.161 1.255 2.325 2.447 transfer_rs2pw 487 10.6 0.007 0.008 2.083 2.390 wfi_extrapolate 11 7.9 0.001 0.001 2.375 2.375 make_images 4572 14.5 0.119 0.123 2.252 2.317 mp_waitany 9880 13.7 1.675 1.997 1.675 1.997 qs_ot_get_p 119 10.4 0.001 0.001 1.568 1.636 transfer_rs2pw_140 130 11.5 0.215 0.242 1.184 1.493 make_images_data 4572 15.5 0.036 0.042 1.252 1.374 transfer_pw2rs_140 130 13.9 0.376 0.443 1.337 1.372 prepare_preconditioner 11 7.9 0.000 0.000 1.329 1.346 make_preconditioner 11 8.9 0.000 0.000 1.329 1.346 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.209 1.225 hybrid_alltoall_any 4725 16.4 0.066 0.190 1.072 1.200 mp_alltoall_z22v 1201 15.6 0.918 1.150 0.918 1.150 mp_alltoall_d11v 2130 13.8 0.913 1.090 0.913 1.090 ------------------------------------------------------------------------------- Plot: name="H2O-64_timings_32omp", title="Timings of H2O-64 with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_32omp", name="rest", label="rest", y=49.881, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=15.9, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=13.754, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="make_dense_data", label="make_dense_data", y=5.605, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=5.48, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=3.428, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="mp_waitany", label="mp_waitany", y=0.0, yerr=0.0 Plot: name="H2O-64_timings_32mpi", title="Timings of H2O-64 with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_32mpi", name="rest", label="rest", y=16.637, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.043, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=11.919, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="make_dense_data", label="make_dense_data", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=3.58, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=8.316, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitany", label="mp_waitany", y=1.675, yerr=0.0 Running H2O-64_nonortho.inp with 1 threads and 32 ranks... done. Running H2O-64_nonortho.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/H2O-64_nonortho_32omp.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 0.043 116.423 116.423 qs_mol_dyn_low 1 2.0 0.003 0.003 115.747 115.747 qs_forces 11 3.9 0.002 0.002 115.704 115.704 qs_energies 11 4.9 0.001 0.001 107.767 107.767 scf_env_do_scf 11 5.9 0.002 0.002 94.194 94.194 scf_env_do_scf_inner_loop 96 6.5 0.010 0.010 77.073 77.073 velocity_verlet 10 3.0 0.002 0.002 73.944 73.944 rebuild_ks_matrix 107 8.3 0.001 0.001 34.474 34.474 qs_ks_build_kohn_sham_matrix 107 9.3 0.011 0.011 34.474 34.474 qs_rho_update_rho_low 107 7.7 0.000 0.000 33.865 33.865 calculate_rho_elec 107 8.7 0.865 0.865 33.864 33.864 qs_ks_update_qs_env 107 7.6 0.001 0.001 30.947 30.947 grid_collocate_task_list 107 9.7 29.466 29.466 29.466 29.466 sum_up_and_integrate 107 10.3 0.001 0.001 27.517 27.517 integrate_v_rspace 107 11.3 0.086 0.086 27.473 27.473 grid_integrate_task_list 107 12.3 25.319 25.319 25.319 25.319 dbcsr_multiply_generic 1966 12.4 0.143 0.143 20.429 20.429 qs_scf_new_mos 96 7.5 0.001 0.001 19.464 19.464 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.463 19.463 ot_scf_mini 96 9.5 0.002 0.002 18.259 18.259 init_scf_loop 11 6.9 0.000 0.000 16.955 16.955 prepare_preconditioner 11 7.9 0.000 0.000 12.594 12.594 make_preconditioner 11 8.9 0.000 0.000 12.594 12.594 ot_mini 96 10.5 0.001 0.001 12.078 12.078 make_full_inverse_cholesky 11 9.9 0.049 0.049 11.150 11.150 make_m2s 3932 13.4 0.041 0.041 10.896 10.896 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.103 7.103 qs_ot_get_derivative 96 11.5 0.001 0.001 6.471 6.471 fft_wrap_pw1pw2 1081 11.6 0.009 0.009 6.248 6.248 init_scf_run 11 5.9 0.003 0.003 5.825 5.825 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.822 5.822 make_images 3932 14.4 2.143 2.143 5.651 5.651 ot_diis_step 96 11.5 0.003 0.003 5.605 5.605 multiply_cannon 1966 13.4 0.175 0.175 5.566 5.566 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 5.489 5.489 apply_single 107 13.6 0.000 0.000 5.488 5.488 dbcsr_make_dense_low 4961 15.5 0.059 0.059 5.450 5.450 fft_wrap_pw1pw2_140 439 12.2 0.977 0.977 5.407 5.407 make_dense_data 4961 16.5 4.886 4.886 5.379 5.379 wfi_extrapolate 11 7.9 0.001 0.001 5.165 5.165 multiply_cannon_loop 1966 14.4 0.055 0.055 5.132 5.132 multiply_cannon_multrec 1966 15.4 5.031 5.031 5.076 5.076 dbcsr_make_images_dense 3386 14.7 0.015 0.015 4.945 4.945 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.399 4.399 dbcsr_complete_redistribute 317 12.2 1.926 1.926 4.180 4.180 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.036 4.036 cp_fm_cholesky_decompose 22 10.9 3.812 3.812 3.812 3.812 dbcsr_copy 1855 11.9 0.204 0.204 3.716 3.716 qs_create_task_list 11 7.9 0.000 0.000 3.614 3.614 generate_qs_task_list 11 8.9 2.431 2.431 3.614 3.614 copy_dbcsr_to_fm 147 11.2 0.002 0.002 3.580 3.580 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.534 3.534 density_rs2pw 107 9.7 0.003 0.003 3.534 3.534 dbcsr_copy_into_existing 22 7.9 3.449 3.449 3.449 3.449 dbcsr_data_release 238675 15.9 3.184 3.184 3.184 3.184 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.906 2.906 cp_fm_cholesky_invert 11 10.9 2.843 2.843 2.843 2.843 qs_ot_get_p 107 10.4 0.001 0.001 2.810 2.810 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.642 2.642 fft3d_s 1082 13.6 2.611 2.611 2.616 2.616 ------------------------------------------------------------------------------- From /workspace/artifacts/H2O-64_nonortho_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.038 76.622 76.639 qs_mol_dyn_low 1 2.0 0.003 0.005 76.446 76.451 qs_forces 11 3.9 0.002 0.002 76.402 76.403 qs_energies 11 4.9 0.001 0.001 71.473 71.475 scf_env_do_scf 11 5.9 0.000 0.003 66.202 66.203 scf_env_do_scf_inner_loop 96 6.5 0.003 0.020 61.204 61.204 velocity_verlet 10 3.0 0.001 0.003 45.648 45.649 rebuild_ks_matrix 107 8.3 0.000 0.000 32.506 32.577 qs_ks_build_kohn_sham_matrix 107 9.3 0.013 0.015 32.505 32.576 qs_ks_update_qs_env 107 7.6 0.001 0.001 28.689 28.754 sum_up_and_integrate 107 10.3 0.002 0.002 28.115 28.153 integrate_v_rspace 107 11.3 0.004 0.004 28.094 28.132 qs_rho_update_rho_low 107 7.7 0.001 0.001 27.896 27.905 calculate_rho_elec 107 8.7 0.027 0.029 27.896 27.904 grid_collocate_task_list 107 9.7 23.966 24.462 23.966 24.462 grid_integrate_task_list 107 12.3 23.714 24.121 23.714 24.121 dbcsr_multiply_generic 1966 12.4 0.064 0.068 13.576 13.767 qs_scf_new_mos 96 7.5 0.001 0.001 10.746 10.792 qs_scf_loop_do_ot 96 8.5 0.001 0.001 10.745 10.791 multiply_cannon 1966 13.4 0.134 0.142 10.054 10.360 ot_scf_mini 96 9.5 0.002 0.002 10.159 10.207 multiply_cannon_loop 1966 14.4 0.095 0.101 9.490 9.790 mp_waitall_1 136719 16.5 7.589 8.179 7.589 8.179 multiply_cannon_metrocomm3 15728 15.4 0.043 0.069 5.828 6.239 ot_mini 96 10.5 0.001 0.001 6.061 6.112 init_scf_loop 11 6.9 0.000 0.000 4.980 4.981 init_scf_run 11 5.9 0.000 0.007 4.185 4.185 scf_env_initial_rho_setup 11 6.9 0.000 0.005 4.184 4.185 density_rs2pw 107 9.7 0.004 0.005 3.545 4.044 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.948 3.960 wfi_extrapolate 11 7.9 0.001 0.001 3.803 3.804 multiply_cannon_multrec 15728 15.4 3.277 3.436 3.286 3.445 potential_pw2rs 107 12.3 0.006 0.007 3.189 3.202 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.090 3.188 apply_single 107 13.6 0.000 0.000 3.090 3.188 ot_diis_step 96 11.5 0.003 0.003 3.048 3.049 qs_ot_get_derivative 96 11.5 0.001 0.001 2.996 3.045 fft_wrap_pw1pw2 1081 11.6 0.014 0.015 2.995 3.031 transfer_rs2pw 439 10.6 0.006 0.006 2.156 2.638 fft_wrap_pw1pw2_140 439 12.2 0.115 0.124 2.508 2.550 make_m2s 3932 13.4 0.041 0.047 2.419 2.487 transfer_pw2rs 439 13.2 0.005 0.006 2.376 2.383 fft3d_ps 1081 13.6 1.060 1.152 2.231 2.307 mp_waitany 8968 13.7 1.855 2.298 1.855 2.298 make_images 3932 14.4 0.106 0.111 2.109 2.183 mp_alltoall_d11v 1998 13.7 1.478 2.065 1.478 2.065 transfer_rs2pw_140 118 11.5 0.164 0.185 1.359 1.844 rs_gather_matrices 107 12.3 0.066 0.078 1.148 1.717 ------------------------------------------------------------------------------- Plot: name="H2O-64_nonortho_timings_32omp", title="Timings of H2O-64_nonortho with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="rest", label="rest", y=47.909000000000006, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=29.466, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=25.319, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=5.031, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="make_dense_data", label="make_dense_data", y=4.886, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=3.812, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="mp_waitany", label="mp_waitany", y=0.0, yerr=0.0 Plot: name="H2O-64_nonortho_timings_32mpi", title="Timings of H2O-64_nonortho with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="rest", label="rest", y=16.220999999999997, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=23.966, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=23.714, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=3.277, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="make_dense_data", label="make_dense_data", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=7.589, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitany", label="mp_waitany", y=1.855, yerr=0.0 Running H2O-hyb.inp with 1 threads and 32 ranks... done. Running H2O-hyb.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/H2O-hyb_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.295 0.295 139.298 139.298 qs_energies 1 2.0 0.000 0.000 138.382 138.382 scf_env_do_scf 1 3.0 0.000 0.000 137.064 137.064 qs_ks_update_qs_env 8 5.0 0.000 0.000 131.598 131.598 rebuild_ks_matrix 7 6.0 0.000 0.000 131.540 131.540 qs_ks_build_kohn_sham_matrix 7 7.0 0.001 0.001 131.540 131.540 hfx_ks_matrix 7 8.0 0.000 0.000 121.666 121.666 integrate_four_center 7 9.0 1.752 1.752 121.636 121.636 integrate_four_center_main 7 10.0 1.319 1.319 106.862 106.862 integrate_four_center_bin 457 11.0 105.543 105.543 105.543 105.543 scf_env_do_scf_inner_loop 7 4.0 0.001 0.001 77.787 77.787 init_scf_loop 1 4.0 0.000 0.000 59.265 59.265 integrate_four_center_load 7 10.0 0.001 0.001 12.726 12.726 hfx_load_balance 1 11.0 0.001 0.001 12.726 12.726 hfx_load_balance_count 1 12.0 6.383 6.383 6.383 6.383 hfx_load_balance_bin 1 12.0 6.323 6.323 6.323 6.323 qs_vxc_create 14 8.0 0.000 0.000 3.842 3.842 xc_vxc_pw_create 14 9.0 0.118 0.118 3.842 3.842 fft_wrap_pw1pw2 237 10.7 0.003 0.003 2.924 2.924 fft_wrap_pw1pw2_140 150 12.1 0.936 0.936 2.799 2.799 ------------------------------------------------------------------------------- From /workspace/artifacts/H2O-hyb_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.295 0.330 136.986 136.999 qs_energies 1 2.0 0.000 0.000 136.434 136.446 scf_env_do_scf 1 3.0 0.000 0.000 136.063 136.063 qs_ks_update_qs_env 8 5.0 0.000 0.000 133.703 133.704 rebuild_ks_matrix 7 6.0 0.000 0.000 133.693 133.693 qs_ks_build_kohn_sham_matrix 7 7.0 0.001 0.001 133.693 133.693 hfx_ks_matrix 7 8.0 0.000 0.000 127.979 127.982 integrate_four_center 7 9.0 0.055 0.345 127.970 127.972 integrate_four_center_main 7 10.0 0.003 0.004 103.721 114.606 integrate_four_center_bin 448 11.0 103.718 114.602 103.718 114.602 scf_env_do_scf_inner_loop 7 4.0 0.000 0.001 81.303 81.303 init_scf_loop 1 4.0 0.000 0.000 54.759 54.759 mp_sync 56 11.2 10.907 18.549 10.907 18.549 integrate_four_center_load 7 10.0 0.000 0.000 12.673 12.674 hfx_load_balance 1 11.0 0.001 0.001 12.673 12.674 hfx_load_balance_count 1 12.0 6.235 6.342 6.235 6.342 hfx_load_balance_bin 1 12.0 6.244 6.327 6.244 6.327 ------------------------------------------------------------------------------- Plot: name="H2O-hyb_timings_32omp", title="Timings of H2O-hyb with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="H2O-hyb_timings_32omp", name="rest", label="rest", y=17.682999999999993, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center_bin", label="integrate_four_center_bin", y=105.543, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_count", label="hfx_load_balance_count", y=6.383, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=6.323, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center", label="integrate_four_center", y=1.752, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center_main", label="integrate_four_center_main", y=1.319, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="CP2K", label="CP2K", y=0.295, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 Plot: name="H2O-hyb_timings_32mpi", title="Timings of H2O-hyb with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="H2O-hyb_timings_32mpi", name="rest", label="rest", y=9.528999999999982, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center_bin", label="integrate_four_center_bin", y=103.718, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_count", label="hfx_load_balance_count", y=6.235, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=6.244, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center", label="integrate_four_center", y=0.055, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center_main", label="integrate_four_center_main", y=0.003, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="CP2K", label="CP2K", y=0.295, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="mp_sync", label="mp_sync", y=10.907, yerr=0.0 Running GW_PBE_4benzene.inp with 1 threads and 32 ranks... done. Running GW_PBE_4benzene.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.020 78.797 78.797 qs_energies 1 2.0 0.000 0.000 78.407 78.407 mp2_main 1 3.0 0.000 0.000 75.424 75.424 mp2_gpw_main 1 4.0 0.000 0.000 75.321 75.321 rpa_ri_compute_en 1 5.0 0.000 0.000 71.186 71.186 rpa_num_int 1 6.0 0.002 0.002 71.178 71.178 compute_mat_P_omega 1 7.0 0.004 0.004 60.675 60.675 compute_mat_P_omega_contract 10 8.0 8.823 8.823 60.419 60.419 dbt_total 2336 9.6 0.015 0.015 47.853 47.853 dbt_contract 787 11.0 0.040 0.040 39.867 39.867 dbt_tas_total 1149 12.2 0.318 0.318 38.758 38.758 dbt_tas_multiply 807 12.1 0.002 0.002 37.486 37.486 dbt_tas_dbm 807 14.1 0.003 0.003 31.424 31.424 dbm_multiply 807 16.1 31.415 31.415 31.415 31.415 dbt_tas_mm_1N 524 15.1 0.002 0.002 23.906 23.906 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 22.177 22.177 compute_mat_P_omega_calc_M_occ 250 9.0 8.855 8.855 16.821 16.821 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 6.838 6.838 dbt_copy 1103 10.7 0.124 0.124 6.694 6.694 dbt_tas_mm_2 251 15.0 0.001 0.001 5.997 5.997 compute_QP_energies 1 7.0 0.000 0.000 5.689 5.689 compute_self_energy_cubic_gw 1 8.0 0.155 0.155 5.687 5.687 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 4.126 4.126 contract_cubic_gw 21 9.0 0.000 0.000 4.012 4.012 dbt_tas_reserve_blocks_index 3261 14.3 0.528 0.528 4.005 4.005 dbm_reserve_blocks 3628 15.3 3.541 3.541 3.541 3.541 dbt_reserve_blocks_index 2280 13.1 0.062 0.062 3.136 3.136 dbt_reserve_blocks_index_array 2222 12.2 0.009 0.009 3.077 3.077 scf_env_do_scf 1 3.0 0.000 0.000 2.865 2.865 scf_env_do_scf_inner_loop 17 4.0 0.002 0.002 2.865 2.865 dbt_reshape 278 11.9 1.349 1.349 2.390 2.390 dbt_crop 1042 12.0 1.359 1.359 2.256 2.256 dbt_tas_reshape 367 15.0 0.016 0.016 2.120 2.120 dbt_tas_copy 574 11.4 1.214 1.214 2.104 2.104 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 1.926 1.926 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 1.747 1.747 get_2c_integrals 1 6.0 0.000 0.000 1.679 1.679 convert_to_new_pgrid 2421 14.1 0.069 0.069 1.632 1.632 ------------------------------------------------------------------------------- From /workspace/artifacts/GW_PBE_4benzene_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.036 35.155 35.172 qs_energies 1 2.0 0.000 0.000 34.954 34.959 mp2_main 1 3.0 0.001 0.013 33.856 33.861 mp2_gpw_main 1 4.0 0.000 0.000 33.746 33.752 rpa_ri_compute_en 1 5.0 0.000 0.000 32.217 32.222 rpa_num_int 1 6.0 0.001 0.013 32.216 32.221 dbt_total 2336 9.6 0.015 0.016 28.557 28.567 compute_mat_P_omega 1 7.0 0.001 0.007 26.673 26.699 compute_mat_P_omega_contract 10 8.0 0.399 0.415 26.513 26.518 dbt_contract 787 11.0 0.032 0.033 20.941 20.947 dbt_tas_total 1149 12.2 0.081 0.090 18.412 18.425 dbt_tas_multiply 807 12.1 0.002 0.002 18.316 18.329 dbt_tas_dbm 807 14.1 0.003 0.003 13.289 13.300 dbm_multiply 807 16.1 10.458 11.222 10.458 11.222 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 7.964 7.965 compute_mat_P_omega_calc_M_occ 250 9.0 0.385 0.400 7.815 7.816 dbt_copy 1149 10.8 0.012 0.012 6.730 7.027 mp_sync 8688 11.6 4.946 6.500 4.946 6.500 dbt_reshape 1136 11.8 2.792 2.998 6.194 6.482 dbt_tas_mm_2 251 15.0 0.001 0.002 6.381 6.381 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 5.289 5.289 dbt_tas_mm_1N 524 15.1 0.001 0.002 4.592 5.013 compute_QP_energies 1 7.0 0.000 0.000 3.614 3.616 compute_self_energy_cubic_gw 1 8.0 0.006 0.006 3.612 3.614 mp_waitall_2 3812 15.3 2.488 2.781 2.488 2.781 dbt_communicate_buffer 1136 12.8 0.049 0.052 2.481 2.704 contract_cubic_gw 21 9.0 0.000 0.000 2.658 2.670 dbt_reserve_blocks_index 2887 13.1 0.072 0.078 1.918 2.116 dbt_reserve_blocks_index_array 2829 12.2 0.009 0.009 1.908 2.108 dbt_tas_reserve_blocks_index 3347 14.5 0.478 0.573 1.897 2.090 dbm_reserve_blocks 3752 15.4 1.512 1.680 1.512 1.680 dbt_crop 1042 12.0 0.835 0.920 1.390 1.542 mp2_ri_gpw_compute_in 1 5.0 0.003 0.004 1.451 1.465 convert_to_new_pgrid 2421 14.1 0.026 0.031 1.026 1.193 dbt_tas_replicate 405 14.1 0.534 0.684 1.112 1.177 dbm_copy 1608 15.1 0.994 1.158 0.994 1.158 compute_mat_P_omega_copy_M_vir 250 9.0 0.001 0.001 1.119 1.130 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 1.066 1.069 parallel_gemm_fm 105 8.4 0.000 0.000 1.034 1.043 parallel_gemm_fm_cosma 105 9.4 1.034 1.043 1.034 1.043 scf_env_do_scf 1 3.0 0.000 0.000 1.040 1.041 scf_env_do_scf_inner_loop 17 4.0 0.001 0.003 1.040 1.040 mp_max_i 2027 9.7 0.680 0.904 0.680 0.904 compute_W_cubic_GW 10 7.0 0.001 0.001 0.800 0.809 mp_sum_l 6165 12.9 0.595 0.708 0.595 0.708 ------------------------------------------------------------------------------- Plot: name="GW_PBE_4benzene_timings_32omp", title="Timings of GW_PBE_4benzene with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="rest", label="rest", y=23.455, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=31.415, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="compute_mat_P_omega_calc_M_occ", label="compute_mat_P_omega_calc_M_occ", y=8.855, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=8.823, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=3.541, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbt_crop", label="dbt_crop", y=1.359, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbt_reshape", label="dbt_reshape", y=1.349, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="mp_waitall_2", label="mp_waitall_2", y=0.0, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_32mpi", title="Timings of GW_PBE_4benzene with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="rest", label="rest", y=11.34, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=10.458, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="compute_mat_P_omega_calc_M_occ", label="compute_mat_P_omega_calc_M_occ", y=0.385, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=0.399, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=1.512, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbt_crop", label="dbt_crop", y=0.835, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbt_reshape", label="dbt_reshape", y=2.792, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=2.488, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_sync", label="mp_sync", y=4.946, yerr=0.0 Running RI-HFX_H2O-32.inp with 1 threads and 32 ranks... done. Running RI-HFX_H2O-32.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.028 235.861 235.861 qs_forces 1 2.0 0.000 0.000 235.317 235.317 rebuild_ks_matrix 7 6.6 0.000 0.000 233.765 233.765 qs_ks_build_kohn_sham_matrix 7 7.6 0.001 0.001 233.765 233.765 hfx_ks_matrix 7 8.6 0.000 0.000 231.671 231.671 hfx_ri_update_ks 7 9.6 0.000 0.000 188.198 188.198 hfx_ri_update_ks_Pmat 7 10.6 32.035 32.035 188.195 188.195 dbt_total 849 11.0 0.006 0.006 176.220 176.220 qs_energies 1 3.0 0.000 0.000 166.982 166.982 scf_env_do_scf 1 4.0 0.001 0.001 166.562 166.562 qs_ks_update_qs_env 8 6.0 0.000 0.000 165.482 165.482 dbt_contract 207 12.4 0.040 0.040 153.845 153.845 dbt_tas_total 369 13.4 2.572 2.572 152.093 152.093 dbt_tas_multiply 216 13.5 0.001 0.001 147.966 147.966 dbt_tas_dbm 216 15.5 0.001 0.001 135.145 135.145 dbm_multiply 216 17.5 135.142 135.142 135.142 135.142 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 130.269 130.269 dbt_tas_mm_2 91 16.5 0.001 0.001 121.082 121.082 scf_env_do_scf_inner_loop 6 5.0 0.001 0.001 103.690 103.690 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 68.287 68.287 init_scf_loop 2 5.0 0.000 0.000 62.870 62.870 hfx_ri_update_forces 1 7.0 1.625 1.625 43.471 43.471 hfx_ri_forces_Pmat_3c 1 8.0 4.700 4.700 24.686 24.686 dbt_copy 423 11.8 0.056 0.056 18.240 18.240 precalc_derivatives 1 8.0 2.290 2.290 14.578 14.578 dbt_reshape 132 13.2 8.728 8.728 13.301 13.301 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 9.989 9.989 dbt_tas_mm_3T 77 17.1 0.000 0.000 9.644 9.644 dbt_tas_reserve_blocks_index 1323 15.4 1.030 1.030 8.253 8.253 build_3c_derivatives 3 9.0 2.955 2.955 8.024 8.024 dbm_reserve_blocks 1491 16.2 7.436 7.436 7.436 7.436 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 6.993 6.993 dbt_reserve_blocks_index 846 14.4 0.106 0.106 6.473 6.473 dbt_reserve_blocks_index_array 816 13.5 0.008 0.008 6.360 6.360 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 5.482 5.482 dbt_crop 372 13.7 2.766 2.766 5.027 5.027 dbt_tas_reshape 168 14.5 0.003 0.003 4.786 4.786 ------------------------------------------------------------------------------- From /workspace/artifacts/RI-HFX_H2O-32_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.042 51.319 51.335 qs_forces 1 2.0 0.000 0.000 51.089 51.089 rebuild_ks_matrix 7 6.6 0.000 0.000 50.296 50.296 qs_ks_build_kohn_sham_matrix 7 7.6 0.001 0.002 50.295 50.296 hfx_ks_matrix 7 8.6 0.000 0.000 49.276 49.282 dbt_total 849 11.0 0.006 0.006 43.950 43.974 dbt_contract 207 12.4 0.023 0.024 33.959 33.982 dbt_tas_total 369 13.4 0.057 0.130 29.977 29.991 dbt_tas_multiply 216 13.5 0.001 0.001 29.466 29.479 hfx_ri_update_ks 7 9.6 0.000 0.000 26.444 26.444 hfx_ri_update_ks_Pmat 7 10.6 1.237 1.329 26.436 26.438 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 26.075 26.075 qs_energies 1 3.0 0.000 0.000 25.005 25.005 scf_env_do_scf 1 4.0 0.000 0.001 24.842 24.843 qs_ks_update_qs_env 8 6.0 0.000 0.000 24.223 24.223 hfx_ri_update_forces 1 7.0 0.057 0.061 22.831 22.837 dbt_tas_dbm 216 15.5 0.001 0.001 20.498 20.511 dbm_multiply 216 17.5 18.173 18.873 18.173 18.873 hfx_ri_forces_Pmat_3c 1 8.0 0.159 0.177 17.673 17.709 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 14.129 14.129 hfx_ri_update_ks_Pmat_KS 63 11.6 0.000 0.001 11.459 11.459 init_scf_loop 2 5.0 0.000 0.000 10.713 10.713 dbt_copy 539 12.5 0.010 0.011 8.685 9.024 dbt_tas_mm_2 91 16.5 0.001 0.001 8.725 8.735 dbt_reshape 393 13.9 3.518 3.627 6.674 6.892 mp_sync 2901 12.8 5.210 6.388 5.210 6.388 dbt_tas_mm_3T 77 17.1 0.000 0.000 5.406 5.896 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 4.942 4.942 dbt_tas_mm_3N 37 15.4 0.000 0.000 4.305 4.416 precalc_derivatives 1 8.0 0.087 0.095 3.852 3.852 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 3.477 3.477 dbt_tas_reserve_blocks_index 1471 15.8 0.946 0.976 3.114 3.421 mp_waitall_2 1318 16.2 2.946 3.156 2.946 3.156 dbt_reserve_blocks_index 1107 14.8 0.116 0.133 2.567 2.767 dbt_reserve_blocks_index_array 1077 13.9 0.005 0.006 2.539 2.744 dbm_reserve_blocks 1641 16.6 2.356 2.648 2.356 2.648 dbt_crop 372 13.7 1.674 1.724 2.445 2.538 mp_sum_l 6385 13.7 2.062 2.259 2.062 2.259 dbt_communicate_buffer 393 14.9 0.012 0.013 2.029 2.178 build_3c_derivatives 3 9.0 0.223 0.240 1.901 1.917 convert_to_new_pgrid 648 15.5 0.036 0.066 1.654 1.837 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 1.824 1.829 dbt_tas_replicate 170 15.1 0.624 0.648 1.678 1.754 dbm_copy 452 16.3 1.477 1.662 1.477 1.662 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 1.633 1.633 dbt_tas_copy 146 12.6 0.629 0.659 1.239 1.367 reshape_mm_small 170 15.1 0.028 0.028 1.119 1.161 reshape_mm_compatible 216 15.5 0.006 0.006 1.138 1.155 dbt_tas_communicate_buffer 370 16.3 0.012 0.012 1.037 1.109 dbt_tas_create_split 848 16.4 0.001 0.002 1.027 1.092 dbt_tas_create_split_rows_or_c 848 17.4 0.004 0.004 1.026 1.091 ------------------------------------------------------------------------------- Plot: name="RI-HFX_H2O-32_timings_32omp", title="Timings of RI-HFX_H2O-32 with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="rest", label="rest", y=47.81999999999999, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=135.142, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=32.035, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbt_reshape", label="dbt_reshape", y=8.728, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=7.436, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="hfx_ri_forces_Pmat_3c", label="hfx_ri_forces_Pmat_3c", y=4.7, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="mp_waitall_2", label="mp_waitall_2", y=0.0, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_32mpi", title="Timings of RI-HFX_H2O-32 with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="rest", label="rest", y=17.720000000000006, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=18.173, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=1.237, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbt_reshape", label="dbt_reshape", y=3.518, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=2.356, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="hfx_ri_forces_Pmat_3c", label="hfx_ri_forces_Pmat_3c", y=0.159, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="mp_sync", label="mp_sync", y=5.21, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=2.946, yerr=0.0 Running RI-MP2_ammonia.inp with 1 threads and 32 ranks... done. Running RI-MP2_ammonia.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.020 178.905 178.905 qs_energies 1 2.0 0.000 0.000 178.712 178.712 mp2_main 1 3.0 0.000 0.000 173.897 173.897 mp2_gpw_main 1 4.0 0.001 0.001 173.519 173.519 mp2_ri_gpw_compute_in 1 5.0 0.537 0.537 126.487 126.487 mp2_ri_gpw_compute_in_loop 1 6.0 0.010 0.010 117.380 117.380 mp2_eri_3c_integrate_gpw 2656 7.0 0.014 0.014 88.930 88.930 integrate_v_rspace 2666 8.0 0.634 0.634 76.378 76.378 grid_integrate_task_list 2666 9.0 73.499 73.499 73.499 73.499 mp2_ri_gpw_compute_en 1 5.0 0.159 0.159 47.009 47.009 mp2_ri_gpw_compute_en_RI_loop 1 6.0 9.691 9.691 44.415 44.415 mp2_ri_gpw_compute_en_expansio 2080 7.0 2.092 2.092 27.613 27.613 local_gemm 2080 8.0 25.521 25.521 25.521 25.521 dbcsr_multiply_generic 5322 8.0 0.182 0.182 22.588 22.588 ao_to_mo_and_store_B_mult_1 2656 7.0 0.009 0.009 22.563 22.563 fft_wrap_pw1pw2 53228 10.4 0.114 0.114 11.806 11.806 multiply_cannon 5322 9.0 0.549 0.549 11.401 11.401 calculate_wavefunction 2656 8.0 7.911 7.911 11.367 11.367 multiply_cannon_loop 5322 10.0 0.174 0.174 9.814 9.814 make_m2s 10644 9.0 0.067 0.067 8.704 8.704 get_2c_integrals 1 6.0 0.000 0.000 8.569 8.569 fft_wrap_pw1pw2_20 21271 11.4 0.898 0.898 8.459 8.459 make_images 10644 10.0 3.375 3.375 8.339 8.339 multiply_cannon_multrec 5322 11.0 8.179 8.179 8.218 8.218 compute_2c_integrals 1 7.0 0.005 0.005 7.936 7.936 compute_2c_integrals_loop_lm 1 8.0 0.012 0.012 7.924 7.924 mp2_eri_2c_integrate_gpw 1 9.0 0.816 0.816 7.912 7.912 fft3d_s 53229 12.4 6.709 6.709 6.741 6.741 ao_to_mo_and_store_B_E_Ex_1 2656 7.0 2.440 2.440 5.767 5.767 mp2_ri_gpw_compute_en_ener 2080 7.0 5.459 5.459 5.459 5.459 scf_env_do_scf 1 3.0 0.000 0.000 4.390 4.390 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 4.390 4.390 potential_pw2rs 5322 10.0 0.146 0.146 4.352 4.352 copy_dbcsr_to_fm 2679 8.0 0.028 0.028 3.821 3.821 ------------------------------------------------------------------------------- From /workspace/artifacts/RI-MP2_ammonia_32mpi.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 0.041 38.164 38.181 qs_energies 1 2.0 0.000 0.000 38.005 38.006 mp2_main 1 3.0 0.000 0.001 35.748 35.749 mp2_gpw_main 1 4.0 0.001 0.002 35.605 35.605 mp2_ri_gpw_compute_in 1 5.0 0.060 0.061 18.143 18.347 mp2_ri_gpw_compute_en 1 5.0 0.419 0.430 17.376 17.579 mp2_ri_gpw_compute_in_loop 1 6.0 0.001 0.001 16.860 17.068 mp2_ri_gpw_compute_en_RI_loop 1 6.0 2.214 2.501 15.946 15.952 integrate_v_rspace 93 8.1 0.103 0.111 14.911 15.063 mp2_eri_3c_integrate_gpw 83 7.0 0.001 0.001 14.859 15.011 grid_integrate_task_list 93 9.1 14.610 14.769 14.610 14.769 mp2_ri_gpw_compute_en_expansio 65 7.0 0.094 0.108 10.944 11.046 local_gemm 65 8.0 10.850 10.943 10.850 10.943 mp2_ri_gpw_compute_en_comm 17 7.0 0.084 0.120 2.452 3.362 mp_sendrecv_dm3 1054 8.0 1.872 2.924 1.872 2.924 scf_env_do_scf 1 3.0 0.000 0.000 2.109 2.110 scf_env_do_scf_inner_loop 10 4.0 0.000 0.002 2.109 2.110 dbcsr_multiply_generic 176 8.0 0.007 0.008 1.710 1.945 ao_to_mo_and_store_B_mult_1 83 7.0 0.001 0.001 1.694 1.928 get_2c_integrals 1 6.0 0.006 0.013 1.200 1.232 multiply_cannon 176 9.0 0.018 0.020 1.039 1.149 multiply_cannon_loop 176 10.0 0.002 0.002 0.977 1.083 multiply_cannon_multrec 246 11.0 0.851 0.913 0.855 0.918 qs_scf_new_mos 10 5.0 0.000 0.000 0.900 0.906 compute_2c_integrals 1 7.0 0.003 0.004 0.892 0.903 eigensolver 11 5.8 0.001 0.001 0.893 0.895 compute_2c_integrals_loop_lm 1 8.0 0.001 0.003 0.797 0.823 mp2_eri_2c_integrate_gpw 1 9.0 0.222 0.224 0.796 0.822 ------------------------------------------------------------------------------- Plot: name="RI-MP2_ammonia_timings_32omp", title="Timings of RI-MP2_ammonia with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="rest", label="rest", y=54.104, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=73.499, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="local_gemm", label="local_gemm", y=25.521, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=9.691, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=8.179, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="calculate_wavefunction", label="calculate_wavefunction", y=7.911, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="mp_sendrecv_dm3", label="mp_sendrecv_dm3", y=0.0, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_32mpi", title="Timings of RI-MP2_ammonia with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="rest", label="rest", y=7.767000000000003, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=14.61, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="local_gemm", label="local_gemm", y=10.85, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=2.214, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=0.851, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="calculate_wavefunction", label="calculate_wavefunction", y=0.0, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="mp_sendrecv_dm3", label="mp_sendrecv_dm3", y=1.872, yerr=0.0 Running diag_cu144_broy.inp with 1 threads and 32 ranks... done. Running diag_cu144_broy.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/diag_cu144_broy_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.218 0.218 146.454 146.454 qs_energies 1 2.0 0.000 0.000 144.933 144.933 scf_env_do_scf 1 3.0 0.000 0.000 137.021 137.021 scf_env_do_scf_inner_loop 15 4.0 0.001 0.001 137.021 137.021 qs_ks_update_qs_env 15 5.0 0.000 0.000 65.397 65.397 rebuild_ks_matrix 15 6.0 0.000 0.000 65.186 65.186 qs_ks_build_kohn_sham_matrix 15 7.0 0.002 0.002 65.186 65.186 qs_scf_new_mos 15 5.0 0.000 0.000 46.596 46.596 qs_vxc_create 15 8.0 0.033 0.033 43.552 43.552 calculate_dispersion_nonloc 15 9.0 7.319 7.319 38.142 38.142 eigensolver 15 6.0 0.002 0.002 37.572 37.572 fft_wrap_pw1pw2 1086 10.0 0.016 0.016 32.021 32.021 fft_wrap_pw1pw2_150 765 11.0 9.332 9.332 23.847 23.847 cp_fm_diag_elpa 15 7.0 0.000 0.000 22.073 22.073 cp_fm_diag_elpa_base 15 8.0 20.566 20.566 22.073 22.073 qs_rho_update_rho_low 16 5.0 0.000 0.000 21.645 21.645 calculate_rho_elec 16 6.0 0.217 0.217 21.645 21.645 sum_up_and_integrate 15 8.0 0.000 0.000 20.573 20.573 integrate_v_rspace 15 9.0 0.019 0.019 20.562 20.562 grid_integrate_task_list 15 10.0 19.841 19.841 19.841 19.841 grid_collocate_task_list 16 7.0 19.752 19.752 19.752 19.752 cp_fm_cholesky_restore 45 7.0 14.029 14.029 14.029 14.029 fft3d_s 1087 12.0 11.188 11.188 11.197 11.197 pw_scatter_s 585 12.1 7.923 7.923 7.923 7.923 fft_wrap_pw1pw2_200 197 11.3 1.795 1.795 7.858 7.858 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.690 6.690 dbcsr_complete_redistribute 46 8.3 2.121 2.121 6.193 6.193 vdW_energy 15 10.0 5.469 5.469 5.469 5.469 xc_vxc_pw_create 15 9.0 0.230 0.230 5.378 5.378 gspace_mixing 14 5.0 0.171 0.171 4.569 4.569 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 4.345 4.345 broyden_mixing 14 6.0 3.911 3.911 3.911 3.911 xc_pw_derive 90 11.0 0.001 0.001 3.805 3.805 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 3.083 3.083 init_scf_run 1 3.0 0.000 0.000 3.009 3.009 cp_fm_upper_to_full 30 8.0 2.975 2.975 2.975 2.975 ------------------------------------------------------------------------------- From /workspace/artifacts/diag_cu144_broy_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.048 68.196 68.212 qs_energies 1 2.0 0.000 0.000 67.844 67.853 scf_env_do_scf 1 3.0 0.000 0.001 63.414 63.415 scf_env_do_scf_inner_loop 15 4.0 0.001 0.003 63.414 63.415 qs_ks_update_qs_env 15 5.0 0.000 0.000 29.751 29.782 rebuild_ks_matrix 15 6.0 0.000 0.000 29.716 29.747 qs_ks_build_kohn_sham_matrix 15 7.0 0.002 0.003 29.716 29.747 sum_up_and_integrate 15 8.0 0.000 0.000 20.462 20.509 integrate_v_rspace 15 9.0 0.001 0.001 20.454 20.503 qs_rho_update_rho_low 16 5.0 0.000 0.000 20.202 20.205 calculate_rho_elec 16 6.0 0.007 0.007 20.201 20.205 grid_integrate_task_list 15 10.0 19.320 19.633 19.320 19.633 grid_collocate_task_list 16 7.0 18.688 18.994 18.688 18.994 qs_scf_new_mos 15 5.0 0.000 0.000 14.085 14.186 eigensolver 15 6.0 0.002 0.002 13.016 13.055 cp_fm_diag_elpa 15 7.0 0.000 0.000 9.308 9.314 cp_fm_diag_elpa_base 15 8.0 9.202 9.229 9.305 9.312 qs_vxc_create 15 8.0 0.001 0.001 8.870 8.884 calculate_dispersion_nonloc 15 9.0 0.940 0.959 7.095 7.116 fft_wrap_pw1pw2 1086 10.0 0.018 0.020 6.410 6.483 fft3d_ps 1086 12.0 2.387 2.586 4.882 5.070 fft_wrap_pw1pw2_150 765 11.0 0.092 0.108 4.069 4.089 cp_fm_cholesky_restore 45 7.0 3.574 3.634 3.574 3.634 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 2.819 2.819 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 2.492 2.706 mp_alltoall_z22v 1086 14.0 1.962 2.274 1.962 2.274 fft_wrap_pw1pw2_200 197 11.3 0.081 0.091 2.220 2.272 xc_vxc_pw_create 15 9.0 0.015 0.026 1.774 1.797 build_core_ppnl 1 5.0 1.624 1.792 1.624 1.792 transfer_rs2pw 82 8.0 0.001 0.001 1.162 1.518 density_rs2pw 16 7.0 0.001 0.001 1.369 1.514 mp_waitany 520 11.3 1.079 1.504 1.079 1.504 x_to_yz 585 13.1 0.302 0.317 1.288 1.464 init_scf_run 1 3.0 0.000 0.001 1.383 1.384 vdW_energy 15 10.0 1.322 1.384 1.322 1.384 ------------------------------------------------------------------------------- Plot: name="diag_cu144_broy_timings_32omp", title="Timings of diag_cu144_broy with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="diag_cu144_broy_timings_32omp", name="rest", label="rest", y=61.078, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=20.566, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=19.841, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=19.752, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=14.029, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft3d_s", label="fft3d_s", y=11.188, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft3d_ps", label="fft3d_ps", y=0.0, yerr=0.0 Plot: name="diag_cu144_broy_timings_32mpi", title="Timings of diag_cu144_broy with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="rest", label="rest", y=15.024999999999999, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=9.202, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=19.32, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=18.688, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=3.574, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="fft3d_s", label="fft3d_s", y=0.0, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=2.387, yerr=0.0 Running bench_dftb.inp with 1 threads and 32 ranks... done. Running bench_dftb.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/bench_dftb_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.083 0.083 258.540 258.540 qs_energies 1 2.0 0.000 0.000 258.393 258.393 ls_scf 1 3.0 0.000 0.000 257.150 257.150 ls_scf_main 1 4.0 0.002 0.002 247.923 247.923 density_matrix_trs4 11 5.0 0.014 0.014 152.308 152.308 ls_scf_dm_to_ks 11 5.0 0.000 0.000 90.267 90.267 matrix_ls_to_qs 11 6.0 0.000 0.000 87.064 87.064 dbcsr_multiply_generic 185 6.1 0.893 0.893 74.977 74.977 arnoldi_extremal 12 6.1 0.000 0.000 65.934 65.934 arnoldi_normal_ev 12 7.1 0.015 0.015 65.933 65.933 dbcsr_matrix_vector_mult 652 9.0 0.185 0.185 64.745 64.745 build_subspace 23 8.1 0.070 0.070 64.704 64.704 dbcsr_matrix_vector_mult_local 652 10.0 63.205 63.205 63.216 63.216 dbcsr_copy 761 7.5 1.009 1.009 49.157 49.157 dbcsr_copy_into_existing 11 8.0 48.045 48.045 48.046 48.046 multiply_cannon 185 7.1 0.354 0.354 45.003 45.003 dbcsr_complete_redistribute 23 7.5 30.761 30.761 42.799 42.799 matrix_decluster 11 7.0 0.000 0.000 39.017 39.017 multiply_cannon_loop 185 8.1 0.218 0.218 32.548 32.548 make_m2s 370 7.1 0.039 0.039 25.410 25.410 make_images 370 8.1 11.204 11.204 23.730 23.730 multiply_cannon_multrec 185 9.1 22.997 22.997 23.028 23.028 dbcsr_finalize 646 7.5 0.213 0.213 15.949 15.949 dbcsr_merge_all 597 8.5 2.441 2.441 14.814 14.814 setup_rec_index_2d 370 8.1 11.963 11.963 11.963 11.963 tree_to_linear_d 110 9.4 11.050 11.050 11.050 11.050 dbcsr_sort_indices 805 10.1 10.187 10.187 10.187 10.187 calculate_norms 370 9.1 9.301 9.301 9.301 9.301 quick_finalize 395 10.0 0.299 0.299 8.808 8.808 ls_scf_init_scf 1 4.0 0.000 0.000 8.518 8.518 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.186 8.186 dbcsr_special_finalize 370 9.1 0.002 0.002 8.127 8.127 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.519 7.519 matrix_qs_to_ls 12 5.1 0.000 0.000 5.560 5.560 matrix_cluster 12 6.1 0.000 0.000 5.560 5.560 ------------------------------------------------------------------------------- From /workspace/artifacts/bench_dftb_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.033 70.674 70.685 qs_energies 1 2.0 0.000 0.000 70.270 70.270 ls_scf 1 3.0 0.000 0.000 70.220 70.221 ls_scf_main 1 4.0 0.001 0.011 67.464 67.465 density_matrix_trs4 11 5.0 0.006 0.022 64.808 64.883 dbcsr_multiply_generic 185 6.1 0.059 0.085 61.418 61.789 multiply_cannon 185 7.1 0.034 0.037 50.015 50.428 multiply_cannon_loop 185 8.1 0.103 0.113 47.613 48.369 multiply_cannon_multrec 1480 9.1 28.587 30.284 28.832 30.536 mp_waitall_1 11936 10.3 16.955 19.058 16.955 19.058 multiply_cannon_metrocomm3 1480 9.1 0.015 0.018 12.791 15.178 make_m2s 370 7.1 0.035 0.037 7.117 7.179 make_images 370 8.1 0.652 0.681 6.968 7.032 calculate_norms 2960 9.1 4.663 4.920 4.663 4.920 mp_sum_l 1199 5.3 3.459 3.990 3.459 3.990 make_images_data 370 9.1 0.009 0.011 3.236 3.485 hybrid_alltoall_any 393 9.9 0.212 1.199 2.764 3.001 dbcsr_multiply_generic_mpsum_f 137 7.1 0.000 0.000 2.126 2.521 ls_scf_dm_to_ks 11 5.0 0.000 0.000 2.287 2.363 arnoldi_extremal 12 6.1 0.000 0.001 2.337 2.348 arnoldi_normal_ev 12 7.1 0.001 0.004 2.336 2.348 build_subspace 23 8.1 0.019 0.023 2.239 2.241 dbcsr_complete_redistribute 23 7.5 1.175 1.274 2.079 2.179 matrix_ls_to_qs 11 6.0 0.000 0.000 2.014 2.124 ls_scf_init_scf 1 4.0 0.000 0.000 2.098 2.098 ls_scf_init_matrix_S 1 5.0 0.000 0.000 2.067 2.079 multiply_cannon_metrocomm1 1480 9.1 0.006 0.007 1.188 2.012 matrix_decluster 11 7.0 0.000 0.000 1.860 1.963 dbcsr_matrix_vector_mult 652 9.0 0.013 0.044 1.915 1.958 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.002 1.880 1.882 make_images_pack 370 9.1 1.686 1.857 1.690 1.860 dbcsr_matrix_vector_mult_local 652 10.0 1.531 1.617 1.532 1.619 dbcsr_finalize 646 7.5 0.008 0.010 1.401 1.498 buffer_matrices_ensure_size 370 8.1 1.310 1.478 1.310 1.478 ------------------------------------------------------------------------------- Plot: name="bench_dftb_timings_32omp", title="Timings of bench_dftb with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_32omp", name="rest", label="rest", y=72.26800000000003, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=63.205, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=48.045, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=30.761, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=22.997, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="setup_rec_index_2d", label="setup_rec_index_2d", y=11.963, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="calculate_norms", label="calculate_norms", y=9.301, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="mp_sum_l", label="mp_sum_l", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="make_images_pack", label="make_images_pack", y=0.0, yerr=0.0 Plot: name="bench_dftb_timings_32mpi", title="Timings of bench_dftb with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_32mpi", name="rest", label="rest", y=12.61800000000001, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=1.531, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=1.175, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=28.587, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="setup_rec_index_2d", label="setup_rec_index_2d", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="calculate_norms", label="calculate_norms", y=4.663, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=16.955, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=3.459, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="make_images_pack", label="make_images_pack", y=1.686, yerr=0.0 Running dbcsr.inp with 1 threads and 32 ranks... done. Running dbcsr.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/dbcsr_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.010 81.705 81.705 lib_test 1 2.0 0.000 0.000 81.694 81.694 dbcsr_run_tests 3 3.0 0.002 0.002 81.693 81.693 test_multiplies_multiproc 3 4.0 0.001 0.001 64.474 64.474 dbcsr_redistribute 9 5.0 41.085 41.085 43.287 43.287 dbcsr_multiply_generic 9 5.0 0.001 0.001 19.139 19.139 dbcsr_make_random_matrix 9 4.0 13.283 13.283 17.031 17.031 multiply_cannon 9 6.0 0.003 0.003 12.364 12.364 multiply_cannon_loop 9 7.0 0.026 0.026 12.001 12.001 multiply_cannon_multrec 9 8.0 11.975 11.975 11.976 11.976 dbcsr_finalize 27 5.7 0.026 0.026 7.515 7.515 dbcsr_merge_all 18 6.5 2.685 2.685 6.153 6.153 dbcsr_data_release 975 7.6 4.998 4.998 4.998 4.998 dbcsr_destroy 93 5.8 0.000 0.000 2.415 2.415 tree_to_linear_d 9 7.0 2.371 2.371 2.371 2.371 make_m2s 18 6.0 0.001 0.001 2.132 2.132 make_images 18 7.0 0.658 0.658 2.053 2.053 ------------------------------------------------------------------------------- From /workspace/artifacts/dbcsr_32mpi.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 0.024 20.162 20.169 lib_test 1 2.0 0.000 0.000 20.116 20.144 dbcsr_run_tests 3 3.0 0.000 0.001 20.109 20.137 test_multiplies_multiproc 3 4.0 0.000 0.003 19.228 19.318 dbcsr_multiply_generic 9 5.0 0.001 0.001 17.508 17.633 multiply_cannon 9 6.0 0.002 0.002 15.283 15.917 multiply_cannon_loop 9 7.0 0.002 0.002 14.965 15.602 multiply_cannon_multrec 72 8.0 11.271 11.582 11.272 11.583 mp_waitall_1 576 9.2 4.042 4.493 4.042 4.493 multiply_cannon_metrocomm1 72 8.0 0.001 0.001 3.603 4.120 mp_sum_l 470 2.5 0.806 1.183 0.806 1.183 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.796 1.173 dbcsr_data_release 444 7.6 0.879 1.006 0.879 1.006 dbcsr_destroy 111 5.9 0.004 0.078 0.754 0.873 dbcsr_make_random_matrix 9 4.0 0.655 0.666 0.821 0.850 make_m2s 18 6.0 0.001 0.001 0.735 0.782 make_images 18 7.0 0.021 0.023 0.731 0.779 dbcsr_finalize 27 5.7 0.000 0.000 0.683 0.749 dbcsr_redistribute 9 5.0 0.263 0.314 0.590 0.627 dbcsr_merge_all 18 6.5 0.103 0.127 0.552 0.620 make_images_data 18 8.0 0.001 0.001 0.388 0.456 ------------------------------------------------------------------------------- Plot: name="dbcsr_timings_32omp", title="Timings of dbcsr with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_32omp", name="rest", label="rest", y=7.679000000000002, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_redistribute", label="dbcsr_redistribute", y=41.085, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=13.283, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=11.975, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_data_release", label="dbcsr_data_release", y=4.998, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_merge_all", label="dbcsr_merge_all", y=2.685, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_sum_l", label="mp_sum_l", y=0.0, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 Plot: name="dbcsr_timings_32mpi", title="Timings of dbcsr with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_32mpi", name="rest", label="rest", y=2.142999999999997, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_redistribute", label="dbcsr_redistribute", y=0.263, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=0.655, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=11.271, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_data_release", label="dbcsr_data_release", y=0.879, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_merge_all", label="dbcsr_merge_all", y=0.103, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=0.806, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=4.042, yerr=0.0 Running MQAE_single_node.inp with 1 threads and 32 ranks... done. Running MQAE_single_node.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/MQAE_single_node_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.088 0.088 113.200 113.200 qs_mol_dyn_low 1 2.0 0.005 0.005 111.726 111.726 velocity_verlet 5 3.0 0.003 0.003 90.519 90.519 qmmm_el_coupling 6 3.8 0.000 0.000 61.764 61.764 qmmm_elec_with_gaussian 6 4.8 0.013 0.013 61.755 61.755 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 61.086 61.086 qmmm_elec_gaussian_low_G 6 6.8 60.233 60.233 60.233 60.233 qs_forces 6 3.8 0.001 0.001 41.723 41.723 qs_energies 6 4.8 0.000 0.000 37.126 37.126 scf_env_do_scf 6 5.8 0.001 0.001 34.442 34.442 scf_env_do_scf_inner_loop 39 6.8 0.005 0.005 29.998 29.998 rebuild_ks_matrix 45 8.4 0.000 0.000 28.937 28.937 qs_ks_build_kohn_sham_matrix 45 9.4 0.005 0.005 28.937 28.937 qs_ks_update_qs_env 45 7.8 0.000 0.000 24.792 24.792 fft_wrap_pw1pw2 801 12.6 0.011 0.011 24.446 24.446 fft_wrap_pw1pw2_150 507 14.2 7.084 7.084 23.984 23.984 qs_vxc_create 45 10.4 0.001 0.001 17.957 17.957 xc_vxc_pw_create 45 11.4 0.668 0.668 17.956 17.956 xc_pw_derive 270 13.4 0.002 0.002 13.524 13.524 fft3d_s 802 14.6 9.242 9.242 9.250 9.250 xc_pw_divergence 45 12.4 0.001 0.001 9.247 9.247 qs_rho_update_rho_low 45 7.9 0.000 0.000 8.871 8.871 calculate_rho_elec 45 8.9 0.563 0.563 8.871 8.871 xc_rho_set_and_dset_create 45 12.4 0.674 0.674 7.993 7.993 pw_scatter_s 429 14.8 6.534 6.534 6.534 6.534 qmmm_forces 6 3.8 0.002 0.002 5.264 5.264 sum_up_and_integrate 45 10.4 0.001 0.001 5.160 5.160 integrate_v_rspace 45 11.4 0.019 0.019 5.127 5.127 qmmm_forces_with_gaussian 6 4.8 0.020 0.020 4.905 4.905 density_rs2pw 45 9.9 0.001 0.001 4.606 4.606 init_scf_loop 6 6.8 0.000 0.000 4.439 4.439 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 4.153 4.153 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 4.112 4.112 grid_collocate_task_list 45 9.9 3.703 3.703 3.703 3.703 qs_ks_ddapc 45 10.4 0.001 0.001 3.628 3.628 qmmm_forces_gaussian_low_G 6 6.8 3.146 3.146 3.146 3.146 pw_integral_ab 2539 7.4 2.745 2.745 2.745 2.745 potential_pw2rs 45 12.4 0.016 0.016 2.562 2.562 grid_integrate_task_list 45 12.4 2.546 2.546 2.546 2.546 fist_calc_energy_force 6 3.8 0.001 0.001 2.504 2.504 ------------------------------------------------------------------------------- From /workspace/artifacts/MQAE_single_node_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.049 0.083 59.052 59.068 qs_mol_dyn_low 1 2.0 0.003 0.005 57.850 57.905 qs_forces 6 3.8 0.001 0.001 44.435 44.435 qs_energies 6 4.8 0.000 0.000 42.377 42.378 scf_env_do_scf 6 5.8 0.000 0.002 41.373 41.373 scf_env_do_scf_inner_loop 113 6.2 0.003 0.023 39.649 39.650 rebuild_ks_matrix 119 8.1 0.000 0.000 29.445 29.454 qs_ks_build_kohn_sham_matrix 119 9.1 0.014 0.016 29.445 29.454 qs_ks_update_qs_env 119 7.3 0.001 0.001 27.691 27.700 velocity_verlet 5 3.0 0.002 0.004 23.038 23.041 fft_wrap_pw1pw2 2059 12.4 0.034 0.037 16.409 16.857 fft_wrap_pw1pw2_150 1321 13.9 0.539 0.606 15.671 16.071 fft3d_ps 2059 14.4 6.545 7.273 12.536 13.318 qs_vxc_create 119 10.1 0.002 0.002 13.313 13.315 xc_vxc_pw_create 119 11.1 0.142 0.197 13.311 13.313 sum_up_and_integrate 119 10.1 0.002 0.003 12.105 12.131 integrate_v_rspace 119 11.1 0.003 0.004 12.052 12.082 qs_rho_update_rho_low 119 7.3 0.001 0.001 11.372 11.375 calculate_rho_elec 119 8.3 0.049 0.057 11.372 11.374 xc_pw_derive 714 13.1 0.009 0.012 9.940 10.215 qmmm_forces 6 3.8 0.002 0.003 7.353 7.354 qmmm_forces_with_gaussian 6 4.8 0.006 0.008 6.995 7.141 xc_rho_set_and_dset_create 119 12.1 0.356 0.435 6.506 6.679 xc_pw_divergence 119 12.1 0.004 0.004 6.452 6.678 grid_integrate_task_list 119 12.1 6.296 6.524 6.296 6.524 density_rs2pw 119 9.3 0.005 0.006 5.824 6.087 mp_alltoall_z22v 2059 16.4 4.664 5.933 4.664 5.933 grid_collocate_task_list 119 9.3 5.352 5.555 5.352 5.555 potential_pw2rs 119 12.1 0.006 0.007 5.428 5.444 qmmm_el_coupling 6 3.8 0.000 0.000 5.260 5.400 qmmm_elec_with_gaussian 6 4.8 0.003 0.003 5.258 5.398 x_to_yz 1095 15.8 0.728 0.838 3.186 3.860 transfer_pw2rs 500 12.8 0.005 0.006 3.809 3.826 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 3.767 3.815 mp_waitany 4028 12.8 2.820 3.450 2.820 3.450 yz_to_x 964 15.0 0.555 0.643 2.760 3.409 transfer_rs2pw 488 10.2 0.007 0.009 2.884 3.166 qmmm_forces_gaussian_low_G 6 6.8 2.868 2.900 2.868 2.900 pw_restrict_s3 18 5.8 1.460 1.506 2.598 2.746 qs_scf_new_mos 113 7.2 0.001 0.001 2.613 2.619 qs_scf_loop_do_ot 113 8.2 0.000 0.001 2.613 2.618 transfer_pw2rs_150 125 13.9 0.753 0.873 2.518 2.581 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 2.507 2.541 ot_scf_mini 113 9.2 0.001 0.001 2.525 2.529 transfer_rs2pw_150 125 11.2 0.609 0.734 2.045 2.319 qmmm_elec_with_gaussian:spline 6 5.8 0.000 0.000 2.058 2.196 pw_prolongate_s3 18 6.8 1.190 1.219 2.058 2.196 qs_ks_ddapc 119 10.1 0.002 0.002 2.008 2.104 dbcsr_multiply_generic 2588 12.3 0.059 0.059 1.981 2.036 qmmm_elec_gaussian_low_G 6 6.8 1.982 2.005 1.982 2.005 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 1.772 1.772 init_scf_loop 6 6.8 0.000 0.000 1.720 1.720 mp_sum_d 5824 12.2 1.106 1.666 1.106 1.666 pw_scatter_p 1095 14.8 1.456 1.525 1.456 1.525 pw_integral_ab 2761 7.7 0.989 1.074 1.332 1.455 pw_derive 1089 13.4 1.161 1.361 1.161 1.361 pw_gather_p 964 14.0 1.190 1.349 1.190 1.349 pw_copy 2027 12.4 1.153 1.302 1.153 1.302 ot_mini 113 10.2 0.001 0.001 1.277 1.282 pw_poisson_solve 125 9.9 0.002 0.003 1.182 1.279 ------------------------------------------------------------------------------- Plot: name="MQAE_single_node_timings_32omp", title="Timings of MQAE_single_node with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_32omp", name="rest", label="rest", y=20.712000000000003, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=60.233, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_s", label="fft3d_s", y=9.242, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft_wrap_pw1pw2_150", label="fft_wrap_pw1pw2_150", y=7.084, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=6.534, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=3.703, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=3.146, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=2.546, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_ps", label="fft3d_ps", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=0.0, yerr=0.0 Plot: name="MQAE_single_node_timings_32mpi", title="Timings of MQAE_single_node with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_32mpi", name="rest", label="rest", y=30.806, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=1.982, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft3d_s", label="fft3d_s", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft_wrap_pw1pw2_150", label="fft_wrap_pw1pw2_150", y=0.539, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="pw_scatter_s", label="pw_scatter_s", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=5.352, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=2.868, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=6.296, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=6.545, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.664, yerr=0.0 Summary: Performance test took 34 minutes. Status: OK Removing intermediate container 4f257d2139ff ---> 3b8561509e31 Step 41/42 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 57750ebea055 Removing intermediate container 57750ebea055 ---> 017238985b6f Step 42/42 : ENTRYPOINT [] ---> Running in 446348cf786e Removing intermediate container 446348cf786e ---> 75bd752ca41b [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built 75bd752ca41b Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-openmp:master Pushing new image... done. #################### Running Image cp2k-perf-openmp #################### Uploading artifacts... done EndDate: 2024-07-24 10:13:47+00:00