StartDate: 2021-10-20 11:38:36+00:00 CpuId: 64x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm CommitSHA: d61f55c125c3b22ef4add13a11f65676c5c5661a CommitTime: 2021-10-20 11:18:59 +0200 CommitAuthor: Matthias Krack CommitSubject: Adjust tolerances Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-perf-openmp... image not found. #################### Building Image cp2k-perf-openmp #################### Dockerfile: /tools/docker/Dockerfile.test_performance Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-mpich-arch-b51:gittree-0aac0cd-buildargs-68b329d Sending build context to Docker daemon 78.85kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 9d995366e1d7 Step 3/9 : WORKDIR /workspace ---> Running in c8b7238ac636 Removing intermediate container c8b7238ac636 ---> ea5def30ffcf Step 4/9 : COPY ./scripts/install_basics.sh . ---> 2a6a90199973 Step 5/9 : RUN ./install_basics.sh ---> Running in 8d86ea9aee44 Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpopt0:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 15383 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-14_amd64.deb ... Unpacking libpopt0:amd64 (1.16-14) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.3-8_amd64.deb ... Unpacking rsync (3.1.3-8) ... Setting up libpopt0:amd64 (1.16-14) ... Setting up rsync (3.1.3-8) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Processing triggers for libc-bin (2.31-0ubuntu9.2) ... done. Cloning cp2k repository... done. Removing intermediate container 8d86ea9aee44 ---> 3f6ff866cf7c Step 6/9 : COPY ./scripts/install_performance.sh . ---> 5feda6b72e1a Step 7/9 : RUN ./install_performance.sh "local" ---> Running in 44901a38c4f2 './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_static.psmp' -> '/opt/cp2k-toolchain/install/arch/local_static.psmp' './local_static.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_static.ssmp' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile cp2k... done. Removing intermediate container 44901a38c4f2 ---> 7531f376f1bd Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_performance.sh ./scripts/plot_performance.py ./ ---> 2e4caee0b784 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_performance.sh", "local"] ---> Running in 2adcb11f351f Removing intermediate container 2adcb11f351f ---> 0d2e57b05833 Successfully built 0d2e57b05833 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-perf-openmp-arch-b51:gittree-9ffe536-buildargs-9463269 Pushing image cp2k-perf-openmp... done. #################### Running Image cp2k-perf-openmp #################### ========== Fetching Git Commit ========== CommitSHA: d61f55c125c3b22ef4add13a11f65676c5c5661a CommitTime: 2021-10-20 11:18:59 +0200 CommitAuthor: Matthias Krack CommitSubject: Adjust tolerances ========== Running Test ========== ========== Compiling CP2K ========== Compiling cp2k... done. ========== 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 0.039 0.039 157.389 157.389 qs_mol_dyn_low 1 2.0 0.004 0.004 156.576 156.576 qs_forces 11 3.9 0.001 0.001 156.516 156.516 qs_energies 11 4.9 0.001 0.001 144.831 144.831 scf_env_do_scf 11 5.9 0.001 0.001 117.303 117.303 velocity_verlet 10 3.0 0.002 0.002 105.318 105.318 scf_env_do_scf_inner_loop 108 6.5 0.010 0.010 91.420 91.420 rebuild_ks_matrix 119 8.3 0.001 0.001 42.356 42.356 qs_ks_build_kohn_sham_matrix 119 9.3 0.020 0.020 42.355 42.355 qs_ks_update_qs_env 119 7.6 0.001 0.001 37.893 37.893 qs_rho_update_rho 119 7.7 0.001 0.001 37.578 37.578 calculate_rho_elec 119 8.7 1.557 1.557 37.577 37.577 grid_collocate_task_list 119 9.7 31.469 31.469 31.469 31.469 sum_up_and_integrate 119 10.3 0.417 0.417 30.272 30.272 integrate_v_rspace 119 11.3 0.163 0.163 29.855 29.855 grid_integrate_task_list 119 12.3 27.158 27.158 27.158 27.158 init_scf_loop 11 6.9 0.000 0.000 25.680 25.680 qs_scf_new_mos 108 7.5 0.001 0.001 23.536 23.536 qs_scf_loop_do_ot 108 8.5 0.001 0.001 23.535 23.535 dbcsr_multiply_generic 2286 12.5 0.180 0.180 22.357 22.357 ot_scf_mini 108 9.5 0.004 0.004 22.142 22.142 prepare_preconditioner 11 7.9 0.000 0.000 20.976 20.976 make_preconditioner 11 8.9 0.000 0.000 20.976 20.976 make_full_inverse_cholesky 11 9.9 0.000 0.000 18.933 18.933 ot_mini 108 10.5 0.001 0.001 14.367 14.367 make_m2s 4572 13.5 0.064 0.064 13.529 13.529 init_scf_run 11 5.9 0.001 0.001 13.310 13.310 scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.309 13.309 wfi_extrapolate 11 7.9 0.001 0.001 12.486 12.486 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 10.681 10.681 cp_gemm 81 9.0 0.000 0.000 9.948 9.948 cp_gemm_cosma 81 10.0 9.948 9.948 9.948 9.948 pw_transfer 1439 11.6 0.098 0.098 7.815 7.815 cp_fm_cholesky_decompose 22 10.9 7.646 7.646 7.646 7.646 ot_diis_step 108 11.5 0.006 0.006 7.507 7.507 fft_wrap_pw1pw2 1201 12.6 0.010 0.010 7.487 7.487 make_images 4572 14.5 2.624 2.624 7.060 7.060 qs_ot_get_derivative 108 11.5 0.002 0.002 6.857 6.857 dbcsr_make_dense_low 5837 15.5 0.098 0.098 6.752 6.752 make_dense_data 5837 16.5 6.061 6.061 6.631 6.631 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 6.469 6.469 apply_single 119 13.6 0.001 0.001 6.469 6.469 dbcsr_complete_redistribute 329 12.2 3.010 3.010 6.362 6.362 fft_wrap_pw1pw2_140 487 13.2 0.606 0.606 6.327 6.327 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 6.304 6.304 qs_env_update_s_mstruct 11 6.9 0.000 0.000 6.074 6.074 dbcsr_make_images_dense 3978 14.8 0.026 0.026 6.046 6.046 qs_create_task_list 11 7.9 0.000 0.000 5.502 5.502 generate_qs_task_list 11 8.9 3.713 3.713 5.502 5.502 dbcsr_copy 2102 12.0 0.307 0.307 5.447 5.447 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 5.379 5.379 copy_dbcsr_to_fm 153 11.3 0.004 0.004 5.197 5.197 cp_fm_cholesky_invert 11 10.9 5.120 5.120 5.120 5.120 dbcsr_copy_into_existing 22 7.9 5.094 5.094 5.094 5.094 pw_poisson_solve 119 10.3 1.991 1.991 4.742 4.742 multiply_cannon 2286 13.5 0.274 0.274 4.690 4.690 density_rs2pw 119 9.7 0.006 0.006 4.551 4.551 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 4.274 4.274 qs_ot_get_p 119 10.4 0.001 0.001 4.010 4.010 multiply_cannon_loop 2286 14.5 0.045 0.045 3.978 3.978 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.976 3.976 multiply_cannon_multrec 2286 15.5 3.853 3.853 3.931 3.931 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 3.363 3.363 calculate_w_matrix_ot 11 6.9 0.009 0.009 3.363 3.363 fft3d_s 1202 14.6 3.350 3.350 3.356 3.356 copy_fm_to_dbcsr 176 11.2 0.002 0.002 3.214 3.214 ------------------------------------------------------------------------------- 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 0.008 0.012 72.007 72.009 qs_mol_dyn_low 1 2.0 0.005 0.006 71.882 71.889 qs_forces 11 3.9 0.002 0.002 71.827 71.827 qs_energies 11 4.9 0.001 0.002 66.859 66.860 scf_env_do_scf 11 5.9 0.001 0.001 60.876 60.876 scf_env_do_scf_inner_loop 108 6.5 0.003 0.011 56.429 56.430 velocity_verlet 10 3.0 0.002 0.002 42.630 42.632 rebuild_ks_matrix 119 8.3 0.001 0.001 28.570 28.593 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.024 28.569 28.592 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.371 25.396 sum_up_and_integrate 119 10.3 0.047 0.050 22.427 22.455 integrate_v_rspace 119 11.3 0.005 0.005 22.379 22.408 qs_rho_update_rho 119 7.7 0.001 0.001 22.018 22.025 calculate_rho_elec 119 8.7 0.048 0.050 22.017 22.024 dbcsr_multiply_generic 2286 12.5 0.131 0.135 16.888 17.004 grid_integrate_task_list 119 12.3 15.921 16.403 15.921 16.403 grid_collocate_task_list 119 9.7 15.609 16.215 15.609 16.215 qs_scf_new_mos 108 7.5 0.001 0.001 13.661 13.692 qs_scf_loop_do_ot 108 8.5 0.001 0.001 13.660 13.691 ot_scf_mini 108 9.5 0.003 0.004 12.840 12.864 multiply_cannon 2286 13.5 0.236 0.240 11.440 11.587 multiply_cannon_loop 2286 14.5 0.216 0.229 10.460 10.664 mp_waitall_1 169478 16.3 8.389 8.674 8.389 8.674 rs_pw_transfer 974 11.9 0.017 0.018 6.779 7.720 ot_mini 108 10.5 0.001 0.001 7.632 7.659 density_rs2pw 119 9.7 0.009 0.010 5.816 6.762 pw_transfer 1439 11.6 0.144 0.155 5.852 5.923 fft_wrap_pw1pw2 1201 12.6 0.014 0.015 5.549 5.624 multiply_cannon_metrocomm3 18288 15.5 0.078 0.081 5.307 5.552 potential_pw2rs 119 12.3 0.010 0.011 5.179 5.187 fft_wrap_pw1pw2_140 487 13.2 0.576 0.595 4.898 5.019 init_scf_loop 11 6.9 0.000 0.001 4.429 4.429 fft3d_ps 1201 14.6 2.303 2.403 4.110 4.172 init_scf_run 11 5.9 0.000 0.002 4.113 4.113 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.113 4.113 multiply_cannon_multrec 18288 15.5 3.933 4.031 3.951 4.049 ot_diis_step 108 11.5 0.005 0.005 3.977 3.977 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.934 3.969 apply_single 119 13.6 0.001 0.001 3.934 3.968 make_m2s 4572 13.5 0.075 0.078 3.814 3.863 wfi_extrapolate 11 7.9 0.001 0.001 3.718 3.718 qs_ot_get_derivative 108 11.5 0.001 0.001 3.632 3.656 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.421 3.427 mp_waitany 9880 13.7 2.209 3.184 2.209 3.184 make_images 4572 14.5 0.188 0.194 3.128 3.177 rs_pw_transfer_RS2PW_140 130 11.5 0.614 0.668 2.056 3.015 rs_pw_transfer_PW2RS_140 130 13.9 1.250 1.291 2.613 2.635 mp_alltoall_d11v 2130 13.8 1.597 2.216 1.597 2.216 rs_gather_matrices 119 12.3 0.137 0.149 1.223 1.880 qs_ot_get_p 119 10.4 0.001 0.001 1.723 1.776 make_images_data 4572 15.5 0.062 0.069 1.541 1.644 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.411 1.513 hybrid_alltoall_any 4725 16.4 0.123 0.422 1.379 1.512 prepare_preconditioner 11 7.9 0.000 0.000 1.461 1.469 make_preconditioner 11 8.9 0.000 0.000 1.461 1.469 ------------------------------------------------------------------------------- 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=71.254, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=31.469, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=27.158, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="cp_gemm_cosma", label="cp_gemm_cosma", y=9.948, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=7.646, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="make_dense_data", label="make_dense_data", y=6.061, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=3.853, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="fft3d_ps", label="fft3d_ps", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", 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=25.852000000000004, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=15.609, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=15.921, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="cp_gemm_cosma", label="cp_gemm_cosma", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=0.0, 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=3.933, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=2.303, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=8.389, 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 0.035 0.035 192.927 192.927 qs_mol_dyn_low 1 2.0 0.004 0.004 192.120 192.120 qs_forces 11 3.9 0.001 0.001 192.062 192.062 qs_energies 11 4.9 0.001 0.001 178.634 178.634 scf_env_do_scf 11 5.9 0.001 0.001 147.594 147.594 velocity_verlet 10 3.0 0.002 0.002 126.425 126.425 scf_env_do_scf_inner_loop 96 6.5 0.009 0.009 119.855 119.855 rebuild_ks_matrix 107 8.3 0.001 0.001 62.649 62.649 qs_ks_build_kohn_sham_matrix 107 9.3 0.017 0.017 62.648 62.648 qs_rho_update_rho 107 7.7 0.001 0.001 56.537 56.537 calculate_rho_elec 107 8.7 1.394 1.394 56.536 56.536 qs_ks_update_qs_env 107 7.6 0.001 0.001 56.089 56.089 sum_up_and_integrate 107 10.3 0.362 0.362 51.952 51.952 integrate_v_rspace 107 11.3 0.145 0.145 51.590 51.590 grid_collocate_task_list 107 9.7 51.048 51.048 51.048 51.048 grid_integrate_task_list 107 12.3 49.190 49.190 49.190 49.190 init_scf_loop 11 6.9 0.000 0.000 27.544 27.544 prepare_preconditioner 11 7.9 0.000 0.000 20.226 20.226 make_preconditioner 11 8.9 0.000 0.000 20.226 20.226 qs_scf_new_mos 96 7.5 0.001 0.001 19.745 19.745 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.744 19.744 dbcsr_multiply_generic 1966 12.4 0.155 0.155 18.918 18.918 ot_scf_mini 96 9.5 0.003 0.003 18.508 18.508 make_full_inverse_cholesky 11 9.9 0.000 0.000 18.270 18.270 init_scf_run 11 5.9 0.001 0.001 15.849 15.849 scf_env_initial_rho_setup 11 6.9 0.001 0.001 15.848 15.848 wfi_extrapolate 11 7.9 0.001 0.001 14.803 14.803 ot_mini 96 10.5 0.001 0.001 11.910 11.910 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.659 11.659 make_m2s 3932 13.4 0.056 0.056 11.194 11.194 cp_gemm 81 9.0 0.000 0.000 9.959 9.959 cp_gemm_cosma 81 10.0 9.959 9.959 9.959 9.959 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 8.191 8.191 cp_fm_cholesky_decompose 22 10.9 7.247 7.247 7.247 7.247 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.108 7.108 pw_transfer 1295 11.6 0.083 0.083 7.003 7.003 fft_wrap_pw1pw2 1081 12.6 0.009 0.009 6.715 6.715 qs_create_task_list 11 7.9 0.000 0.000 6.552 6.552 generate_qs_task_list 11 8.9 4.817 4.817 6.551 6.551 dbcsr_complete_redistribute 317 12.2 2.906 2.906 6.299 6.299 make_images 3932 14.4 2.217 2.217 6.007 6.007 ot_diis_step 96 11.5 0.005 0.005 5.969 5.969 qs_ot_get_derivative 96 11.5 0.001 0.001 5.938 5.938 fft_wrap_pw1pw2_140 439 13.2 0.599 0.599 5.683 5.683 dbcsr_make_dense_low 4961 15.5 0.085 0.085 5.422 5.422 dbcsr_copy 1855 11.9 0.268 0.268 5.356 5.356 make_dense_data 4961 16.5 4.828 4.828 5.319 5.319 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 5.233 5.233 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 5.175 5.175 apply_single 107 13.6 0.000 0.000 5.175 5.175 copy_dbcsr_to_fm 147 11.2 0.004 0.004 5.118 5.118 dbcsr_copy_into_existing 22 7.9 5.042 5.042 5.043 5.043 cp_fm_cholesky_invert 11 10.9 4.966 4.966 4.966 4.966 dbcsr_make_images_dense 3386 14.7 0.023 0.023 4.815 4.815 pw_poisson_solve 107 10.3 1.830 1.830 4.262 4.262 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 4.174 4.174 multiply_cannon 1966 13.4 0.234 0.234 4.159 4.159 density_rs2pw 107 9.7 0.006 0.006 4.094 4.094 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.956 3.956 ------------------------------------------------------------------------------- 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 0.008 0.012 127.265 127.267 qs_mol_dyn_low 1 2.0 0.005 0.006 127.140 127.146 qs_forces 11 3.9 0.002 0.002 127.087 127.087 qs_energies 11 4.9 0.001 0.001 118.267 118.268 scf_env_do_scf 11 5.9 0.001 0.001 109.244 109.244 scf_env_do_scf_inner_loop 96 6.5 0.003 0.010 101.515 101.515 velocity_verlet 10 3.0 0.002 0.002 75.631 75.632 rebuild_ks_matrix 107 8.3 0.001 0.001 58.463 58.490 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.022 58.462 58.489 sum_up_and_integrate 107 10.3 0.041 0.044 52.956 52.978 integrate_v_rspace 107 11.3 0.004 0.004 52.914 52.938 qs_ks_update_qs_env 107 7.6 0.001 0.001 51.374 51.400 qs_rho_update_rho 107 7.7 0.001 0.001 49.207 49.213 calculate_rho_elec 107 8.7 0.043 0.045 49.206 49.212 grid_integrate_task_list 107 12.3 46.284 47.461 46.284 47.461 grid_collocate_task_list 107 9.7 43.029 43.953 43.029 43.953 dbcsr_multiply_generic 1966 12.4 0.115 0.117 14.939 14.991 qs_scf_new_mos 96 7.5 0.001 0.001 11.925 11.948 qs_scf_loop_do_ot 96 8.5 0.001 0.001 11.924 11.947 ot_scf_mini 96 9.5 0.003 0.003 11.204 11.223 multiply_cannon 1966 13.4 0.202 0.208 10.157 10.336 multiply_cannon_loop 1966 14.4 0.189 0.199 9.291 9.528 rs_pw_transfer 878 11.9 0.015 0.016 6.668 7.781 init_scf_loop 11 6.9 0.001 0.001 7.712 7.712 mp_waitall_1 146670 16.2 7.460 7.678 7.460 7.678 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 7.292 7.296 init_scf_run 11 5.9 0.000 0.002 7.141 7.141 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.141 7.141 density_rs2pw 107 9.7 0.008 0.009 5.647 6.783 ot_mini 96 10.5 0.001 0.002 6.649 6.668 wfi_extrapolate 11 7.9 0.001 0.001 6.520 6.520 pw_transfer 1295 11.6 0.127 0.135 5.218 5.286 multiply_cannon_metrocomm3 15728 15.4 0.068 0.071 4.736 5.025 fft_wrap_pw1pw2 1081 12.6 0.013 0.014 4.950 5.025 potential_pw2rs 107 12.3 0.009 0.010 4.719 4.728 fft_wrap_pw1pw2_140 439 13.2 0.512 0.531 4.367 4.533 fft3d_ps 1081 14.6 2.059 2.178 3.655 3.776 mp_waitany 8968 13.7 2.600 3.729 2.600 3.729 multiply_cannon_multrec 15728 15.4 3.501 3.630 3.516 3.645 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.468 3.497 apply_single 107 13.6 0.001 0.001 3.468 3.497 mp_alltoall_d11v 1998 13.7 2.187 3.472 2.187 3.472 ot_diis_step 96 11.5 0.004 0.004 3.458 3.458 rs_pw_transfer_RS2PW_140 118 11.5 0.453 0.482 2.311 3.436 make_m2s 3932 13.4 0.065 0.067 3.365 3.416 qs_ot_get_derivative 96 11.5 0.001 0.001 3.170 3.189 rs_gather_matrices 107 12.3 0.132 0.144 1.857 3.117 make_images 3932 14.4 0.164 0.167 2.773 2.826 ------------------------------------------------------------------------------- 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=70.44099999999999, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=51.048, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=49.19, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="cp_gemm_cosma", label="cp_gemm_cosma", y=9.959, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=7.247, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=5.042, 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="multiply_cannon_multrec", label="multiply_cannon_multrec", 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=24.391000000000005, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=43.029, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=46.284, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="cp_gemm_cosma", label="cp_gemm_cosma", 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="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=7.46, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=3.501, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitany", label="mp_waitany", y=2.6, 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 0.372 0.372 241.778 241.778 qs_energies 1 2.0 0.000 0.000 240.557 240.557 scf_env_do_scf 1 3.0 0.000 0.000 237.860 237.860 qs_ks_update_qs_env 8 5.0 0.000 0.000 229.076 229.076 rebuild_ks_matrix 7 6.0 0.000 0.000 228.969 228.969 qs_ks_build_kohn_sham_matrix 7 7.0 0.002 0.002 228.969 228.969 hfx_ks_matrix 7 8.0 0.000 0.000 166.092 166.092 integrate_four_center 7 9.0 2.209 2.209 166.061 166.061 integrate_four_center_main 7 10.0 0.982 0.982 154.728 154.728 integrate_four_center_bin 447 11.0 153.746 153.746 153.746 153.746 scf_env_do_scf_inner_loop 7 4.0 0.001 0.001 142.660 142.660 init_scf_loop 1 4.0 0.000 0.000 95.186 95.186 cp_gemm 129 10.3 0.000 0.000 47.795 47.795 cp_gemm_cosma 129 11.3 47.794 47.794 47.794 47.794 admm_mo_calc_rho_aux 7 8.0 0.000 0.000 28.251 28.251 admm_fit_mo_coeffs 7 9.0 0.000 0.000 25.617 25.617 admm_mo_merge_derivs 7 8.0 0.000 0.000 23.846 23.846 merge_mo_derivs_diag 7 9.0 0.022 0.022 23.846 23.846 purify_mo_diag 7 10.0 0.001 0.001 13.255 13.255 fit_mo_coeffs 7 10.0 0.000 0.000 12.362 12.362 integrate_four_center_load 7 10.0 0.001 0.001 8.730 8.730 hfx_load_balance 1 11.0 0.002 0.002 8.729 8.729 calculate_rho_elec 15 7.4 0.192 0.192 6.121 6.121 grid_collocate_task_list 15 8.4 5.338 5.338 5.338 5.338 qs_vxc_create 14 8.0 0.000 0.000 5.068 5.068 xc_vxc_pw_create 14 9.0 0.858 0.858 5.068 5.068 ------------------------------------------------------------------------------- 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 0.215 0.222 183.203 183.204 qs_energies 1 2.0 0.000 0.001 182.847 182.847 scf_env_do_scf 1 3.0 0.000 0.000 182.292 182.292 qs_ks_update_qs_env 8 5.0 0.000 0.000 179.353 179.354 rebuild_ks_matrix 7 6.0 0.000 0.000 179.340 179.340 qs_ks_build_kohn_sham_matrix 7 7.0 0.002 0.003 179.340 179.340 hfx_ks_matrix 7 8.0 0.001 0.001 168.781 168.782 integrate_four_center 7 9.0 0.100 0.404 168.765 168.765 integrate_four_center_main 7 10.0 0.005 0.005 154.324 158.777 integrate_four_center_bin 448 11.0 154.320 158.773 154.320 158.773 scf_env_do_scf_inner_loop 7 4.0 0.000 0.001 107.815 107.816 init_scf_loop 1 4.0 0.000 0.000 74.475 74.475 integrate_four_center_load 7 10.0 0.000 0.000 8.758 8.760 hfx_load_balance 1 11.0 0.001 0.001 8.757 8.759 mp_sync 70 11.3 4.833 7.036 4.833 7.036 hfx_load_balance_count 1 12.0 4.252 4.383 4.252 4.383 hfx_load_balance_bin 1 12.0 4.248 4.367 4.248 4.367 ------------------------------------------------------------------------------- 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=31.33699999999996, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center_bin", label="integrate_four_center_bin", y=153.746, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="cp_gemm_cosma", label="cp_gemm_cosma", y=47.794, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=5.338, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center", label="integrate_four_center", y=2.209, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center_main", label="integrate_four_center_main", y=0.982, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="CP2K", label="CP2K", y=0.372, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=0.0, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_count", label="hfx_load_balance_count", 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=15.230000000000018, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center_bin", label="integrate_four_center_bin", y=154.32, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="cp_gemm_cosma", label="cp_gemm_cosma", y=0.0, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=0.0, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center", label="integrate_four_center", y=0.1, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center_main", label="integrate_four_center_main", y=0.005, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="CP2K", label="CP2K", y=0.215, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=4.248, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="mp_sync", label="mp_sync", y=4.833, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_count", label="hfx_load_balance_count", y=4.252, 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 0.016 0.016 362.761 362.761 qs_energies 1 2.0 0.000 0.000 362.248 362.248 mp2_main 1 3.0 0.000 0.000 357.462 357.462 mp2_gpw_main 1 4.0 0.001 0.001 357.271 357.271 rpa_ri_compute_en 1 5.0 0.000 0.000 337.127 337.127 rpa_num_int 1 6.0 0.001 0.001 337.102 337.102 compute_mat_P_omega 1 7.0 0.002 0.002 194.658 194.658 compute_mat_P_omega_contract 10 8.0 12.842 12.842 193.467 193.467 dbcsr_t_total 2336 9.6 0.017 0.017 182.929 182.929 cp_gemm 105 8.4 0.000 0.000 119.346 119.346 cp_gemm_cosma 105 9.4 119.346 119.346 119.346 119.346 dbcsr_t_contract 787 11.0 47.236 47.236 108.318 108.318 GW_matrix_operations 10 7.0 0.007 0.007 78.806 78.806 dbcsr_t_copy 1103 10.7 20.406 20.406 73.096 73.096 compute_mat_P_omega_calc_M_occ 250 9.0 12.825 12.825 71.726 71.726 dbcsr_tas_total 1149 12.2 0.049 0.049 54.856 54.856 dbcsr_tas_multiply 807 12.1 0.003 0.003 53.366 53.366 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 44.049 44.049 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 41.663 41.663 contract_P_omega_with_mat_L 10 8.0 0.000 0.000 39.834 39.834 dbcsr_multiply_generic 837 15.8 0.126 0.126 39.479 39.479 dbcsr_tas_dbcsr 807 14.1 0.002 0.002 39.209 39.209 dbcsr_tas_reserve_blocks_index 3261 13.7 7.122 7.122 28.464 28.464 dbcsr_tas_mm_1N 524 15.1 0.002 0.002 27.526 27.526 multiply_cannon 837 16.8 0.359 0.359 25.625 25.625 dbcsr_tas_copy 574 11.4 17.251 17.251 24.997 24.997 multiply_cannon_loop 837 17.8 0.216 0.216 22.350 22.350 dbcsr_t_reserve_blocks_index 2280 12.5 1.341 1.341 22.133 22.133 dbcsr_reserve_blocks 3717 14.7 20.667 20.667 21.048 21.048 multiply_cannon_multrec 837 18.8 20.220 20.220 21.004 21.004 dbcsr_t_reserve_blocks_index_a 2222 11.6 0.013 0.013 20.847 20.847 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 20.129 20.129 compute_QP_energies 1 7.0 0.000 0.000 20.021 20.021 compute_self_energy_cubic_gw 1 8.0 0.106 0.106 20.020 20.020 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 19.821 19.821 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 14.724 14.724 dbcsr_t_copy_nocomm 251 12.0 11.479 11.479 13.888 13.888 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 12.070 12.070 make_m2s 1674 16.8 0.105 0.105 11.305 11.305 make_images 1674 17.8 5.381 5.381 10.819 10.819 dbcsr_tas_mm_2 251 15.0 0.001 0.001 10.243 10.243 contract_cubic_gw 21 9.0 0.000 0.000 8.336 8.336 dbcsr_finalize 9888 13.6 1.586 1.586 8.147 8.147 build_3c_integrals 5 6.0 3.398 3.398 7.476 7.476 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.684 0.684 7.378 7.378 ------------------------------------------------------------------------------- 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 0.006 0.009 58.126 58.127 qs_energies 1 2.0 0.001 0.001 57.995 58.002 mp2_main 1 3.0 0.001 0.001 56.557 56.564 mp2_gpw_main 1 4.0 0.000 0.000 56.499 56.506 rpa_ri_compute_en 1 5.0 0.000 0.000 54.529 54.536 rpa_num_int 1 6.0 0.000 0.001 54.521 54.528 dbcsr_t_total 2336 9.6 0.016 0.018 43.695 43.697 compute_mat_P_omega 1 7.0 0.001 0.003 42.634 42.642 compute_mat_P_omega_contract 10 8.0 0.810 0.846 42.419 42.424 dbcsr_t_contract 787 11.0 1.936 2.092 31.987 31.991 dbcsr_tas_total 1149 12.2 0.064 0.069 28.172 28.173 dbcsr_tas_multiply 807 12.1 0.003 0.003 28.025 28.027 dbcsr_tas_dbcsr 807 14.1 0.003 0.004 20.541 20.541 dbcsr_multiply_generic 837 15.8 0.073 0.076 17.121 18.105 compute_mat_P_omega_calc_M_occ 250 9.0 0.780 0.815 14.237 14.237 multiply_cannon 837 16.8 0.139 0.156 10.031 10.484 dbcsr_t_copy 1111 10.7 4.413 4.636 10.054 10.378 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 10.336 10.336 dbcsr_tas_mm_1N 524 15.1 0.003 0.003 9.080 10.046 multiply_cannon_loop 837 17.8 0.045 0.048 9.137 9.582 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 8.990 8.990 dbcsr_tas_mm_2 251 15.0 0.002 0.002 7.821 7.821 mp_sync 8696 11.6 6.556 7.770 6.556 7.770 multiply_cannon_multrec 1386 17.8 7.040 7.440 7.302 7.677 cp_gemm 105 8.4 0.000 0.000 7.004 7.014 cp_gemm_cosma 105 9.4 7.003 7.013 7.003 7.013 make_m2s 1674 16.8 0.046 0.049 6.113 6.746 make_images 1674 17.8 0.244 0.258 6.028 6.660 GW_matrix_operations 10 7.0 0.001 0.002 4.610 4.617 compute_QP_energies 1 7.0 0.000 0.000 4.277 4.277 compute_self_energy_cubic_gw 1 8.0 0.006 0.006 4.275 4.277 dbcsr_t_communicate_buffer 1098 11.7 0.094 0.103 3.880 4.051 mp_waitall_2 3776 14.7 3.648 3.950 3.648 3.950 make_images_data 1674 18.8 0.038 0.040 3.258 3.436 hybrid_alltoall_any 1724 19.5 2.492 2.784 3.133 3.313 contract_cubic_gw 21 9.0 0.000 0.000 3.284 3.285 dbcsr_t_reserve_blocks_index 2849 12.4 0.109 0.117 2.778 3.091 dbcsr_t_reserve_blocks_index_a 2791 11.4 0.020 0.022 2.733 3.042 dbcsr_tas_reserve_blocks_index 3300 13.8 0.266 0.287 2.725 3.034 make_images_pack 1674 18.8 2.322 2.932 2.335 2.945 dbcsr_reserve_blocks 3785 14.7 2.455 2.753 2.494 2.793 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 2.626 2.636 contract_P_omega_with_mat_L 10 8.0 0.000 0.000 2.505 2.515 mp_waitall_1 26582 19.0 1.723 2.128 1.723 2.128 convert_to_new_pgrid 2421 14.1 0.018 0.020 1.954 2.082 dbcsr_copy 3323 15.8 1.888 2.023 1.918 2.052 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 1.968 1.968 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 1.817 1.823 dbcsr_add_anytype 909 13.7 1.059 1.108 1.646 1.701 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 1.626 1.630 dbcsr_tas_replicate 396 14.1 0.801 0.901 1.369 1.448 scf_env_do_scf 1 3.0 0.000 0.000 1.379 1.379 scf_env_do_scf_inner_loop 17 4.0 0.000 0.001 1.379 1.379 mp_max_i 2057 9.6 0.996 1.257 0.996 1.257 ------------------------------------------------------------------------------- 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=134.88600000000002, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="cp_gemm_cosma", label="cp_gemm_cosma", y=119.346, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbcsr_t_contract", label="dbcsr_t_contract", y=47.236, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbcsr_reserve_blocks", label="dbcsr_reserve_blocks", y=20.667, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbcsr_t_copy", label="dbcsr_t_copy", y=20.406, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=20.22, 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=25.074999999999996, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="cp_gemm_cosma", label="cp_gemm_cosma", y=7.003, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbcsr_t_contract", label="dbcsr_t_contract", y=1.936, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbcsr_reserve_blocks", label="dbcsr_reserve_blocks", y=2.455, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbcsr_t_copy", label="dbcsr_t_copy", y=4.413, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=7.04, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=3.648, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_sync", label="mp_sync", y=6.556, 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 0.106 0.106 180.226 180.226 qs_energies 1 2.0 0.000 0.000 178.413 178.413 scf_env_do_scf 1 3.0 0.000 0.000 168.150 168.150 scf_env_do_scf_inner_loop 15 4.0 0.002 0.002 168.150 168.150 qs_ks_update_qs_env 15 5.0 0.000 0.000 72.206 72.206 rebuild_ks_matrix 15 6.0 0.000 0.000 71.832 71.832 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 71.832 71.832 qs_scf_new_mos 15 5.0 0.000 0.000 64.206 64.206 eigensolver 15 6.0 0.002 0.002 50.258 50.258 qs_vxc_create 15 8.0 0.036 0.036 46.950 46.950 calculate_dispersion_nonloc 15 9.0 9.096 9.096 41.229 41.229 cp_fm_diag_elpa 15 7.0 0.000 0.000 34.303 34.303 cp_fm_diag_elpa_base 15 8.0 29.558 29.558 34.303 34.303 pw_transfer 1191 9.8 0.096 0.096 28.452 28.452 fft_wrap_pw1pw2 1086 10.9 0.013 0.013 28.143 28.143 qs_rho_update_rho 16 5.0 0.000 0.000 24.783 24.783 calculate_rho_elec 16 6.0 0.344 0.344 24.783 24.783 sum_up_and_integrate 15 8.0 0.083 0.083 23.210 23.210 integrate_v_rspace 15 9.0 0.034 0.034 23.127 23.127 grid_collocate_task_list 16 7.0 23.114 23.114 23.114 23.114 grid_integrate_task_list 15 10.0 22.467 22.467 22.467 22.467 fft_wrap_pw1pw2_150 765 12.0 3.412 3.412 21.478 21.478 fft3d_s 1087 12.8 11.623 11.623 11.634 11.634 copy_dbcsr_to_fm 16 5.9 0.001 0.001 11.474 11.474 cp_fm_cholesky_restore 45 7.0 11.417 11.417 11.417 11.417 pw_scatter_s 585 13.0 11.317 11.317 11.317 11.317 dbcsr_complete_redistribute 46 8.3 3.704 3.704 10.050 10.050 cp_fm_upper_to_full 30 8.0 9.281 9.281 9.281 9.281 vdW_energy 15 10.0 8.425 8.425 8.425 8.425 gspace_mixing 14 5.0 0.273 0.273 8.227 8.227 broyden_mixing 14 6.0 7.497 7.497 7.498 7.498 fft_wrap_pw1pw2_200 197 11.5 0.372 0.372 6.406 6.406 xc_vxc_pw_create 15 9.0 1.365 1.365 5.685 5.685 init_scf_run 1 3.0 0.000 0.000 4.674 4.674 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 4.654 4.654 dbcsr_finalize 159 9.9 0.023 0.023 4.292 4.292 dbcsr_merge_all 91 11.1 0.083 0.083 4.120 4.120 mp_alltoall_d11v 186 9.2 3.732 3.732 3.732 3.732 ------------------------------------------------------------------------------- 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 0.015 0.016 91.238 91.239 qs_energies 1 2.0 0.001 0.001 90.843 90.843 scf_env_do_scf 1 3.0 0.000 0.000 85.559 85.560 scf_env_do_scf_inner_loop 15 4.0 0.001 0.003 85.559 85.560 qs_ks_update_qs_env 15 5.0 0.000 0.000 42.384 42.480 rebuild_ks_matrix 15 6.0 0.000 0.000 42.331 42.428 qs_ks_build_kohn_sham_matrix 15 7.0 0.004 0.005 42.331 42.427 sum_up_and_integrate 15 8.0 0.015 0.017 24.269 24.381 integrate_v_rspace 15 9.0 0.001 0.001 24.254 24.365 qs_rho_update_rho 16 5.0 0.000 0.000 24.161 24.164 calculate_rho_elec 16 6.0 0.011 0.012 24.161 24.163 grid_integrate_task_list 15 10.0 22.150 23.149 22.150 23.149 grid_collocate_task_list 16 7.0 21.714 22.709 21.714 22.709 qs_scf_new_mos 15 5.0 0.001 0.001 19.433 19.794 eigensolver 15 6.0 0.002 0.002 17.698 17.713 qs_vxc_create 15 8.0 0.001 0.001 17.456 17.468 calculate_dispersion_nonloc 15 9.0 1.465 1.506 14.158 14.176 pw_transfer 1191 9.8 0.141 0.154 13.733 13.893 fft_wrap_pw1pw2 1086 10.9 0.022 0.024 13.413 13.582 cp_fm_diag_elpa 15 7.0 0.000 0.000 12.961 12.970 cp_fm_diag_elpa_base 15 8.0 12.688 12.732 12.955 12.959 fft3d_ps 1086 12.9 5.857 6.096 10.206 10.475 fft_wrap_pw1pw2_150 765 12.0 0.750 0.803 8.975 9.019 cp_fm_cholesky_restore 45 7.0 4.477 4.545 4.477 4.545 fft_wrap_pw1pw2_200 197 11.5 0.407 0.430 4.271 4.409 xc_vxc_pw_create 15 9.0 0.060 0.092 3.297 3.318 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 3.266 3.266 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 2.800 3.073 mp_alltoall_z22v 1086 14.9 2.642 3.003 2.642 3.003 rs_pw_transfer 158 9.4 0.003 0.003 2.263 2.821 x_to_yz 585 14.0 1.075 1.107 2.471 2.579 density_rs2pw 16 7.0 0.002 0.002 2.255 2.555 vdW_energy 15 10.0 2.169 2.303 2.169 2.303 mp_waitany 520 11.3 1.468 2.146 1.468 2.146 build_core_ppnl 1 5.0 1.878 2.075 1.878 2.075 yz_to_x 501 13.7 0.599 0.733 1.846 2.046 rs_pw_transfer_RS2PW_200 18 8.8 0.081 0.087 1.123 1.911 ------------------------------------------------------------------------------- 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=82.047, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=29.558, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=23.114, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=22.467, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft3d_s", label="fft3d_s", y=11.623, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=11.417, 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=24.352000000000004, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=12.688, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=21.714, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=22.15, 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="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=4.477, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=5.857, 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 0.086 0.086 285.891 285.891 qs_energies 1 2.0 0.000 0.000 285.690 285.690 ls_scf 1 3.0 0.000 0.000 283.720 283.720 ls_scf_main 1 4.0 0.002 0.002 270.563 270.563 density_matrix_trs4 11 5.0 0.012 0.012 138.496 138.496 ls_scf_dm_to_ks 11 5.0 0.000 0.000 125.245 125.245 matrix_ls_to_qs 11 6.0 0.000 0.000 120.706 120.706 dbcsr_multiply_generic 185 6.1 0.519 0.519 92.087 92.087 dbcsr_copy_into_existing 11 7.0 69.543 69.543 69.543 69.543 multiply_cannon 185 7.1 0.333 0.333 56.460 56.460 dbcsr_complete_redistribute 23 7.5 40.050 40.050 56.003 56.003 matrix_decluster 11 7.0 0.000 0.000 51.162 51.162 multiply_cannon_loop 185 8.1 0.409 0.409 38.284 38.284 multiply_cannon_multrec 185 9.1 35.959 35.959 36.011 36.011 make_m2s 370 7.1 0.031 0.031 29.642 29.642 make_images 370 8.1 7.407 7.407 27.155 27.155 arnoldi_extremal 12 6.1 0.000 0.000 24.764 24.764 arnoldi_normal_ev 12 7.1 0.027 0.027 24.764 24.764 build_subspace 23 8.1 0.137 0.137 24.144 24.144 dbcsr_matrix_vector_mult 652 9.0 0.232 0.232 23.185 23.185 dbcsr_matrix_vector_mult_local 652 10.0 21.902 21.902 21.923 21.923 dbcsr_finalize 646 7.5 0.206 0.206 21.112 21.112 dbcsr_merge_all 597 8.5 3.515 3.515 19.401 19.401 setup_rec_index_2d 370 8.1 17.691 17.691 17.691 17.691 dbcsr_sort_indices 1103 9.9 15.404 15.404 15.404 15.404 tree_to_linear_d 110 9.4 13.502 13.502 13.502 13.502 quick_finalize 395 10.0 0.558 0.558 13.146 13.146 ls_scf_init_scf 1 4.0 0.000 0.000 12.270 12.270 dbcsr_special_finalize 370 9.1 0.003 0.003 12.082 12.082 ls_scf_init_matrix_S 1 5.0 0.000 0.000 11.839 11.839 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 10.985 10.985 dbcsr_dot_sd 144 6.3 9.366 9.366 9.368 9.368 dbcsr_frobenius_norm 142 6.1 8.095 8.095 8.097 8.097 make_images_data 370 9.1 0.011 0.011 7.543 7.543 matrix_qs_to_ls 12 5.1 0.000 0.000 7.088 7.088 matrix_cluster 12 6.1 0.000 0.000 7.088 7.088 dbcsr_new_transposed 2 7.0 0.159 0.159 7.019 7.019 dbcsr_redistribute 2 8.0 6.758 6.758 6.823 6.823 hybrid_alltoall_any 393 9.9 5.370 5.370 6.194 6.194 dbcsr_add_d 280 6.0 0.001 0.001 5.794 5.794 dbcsr_add_anytype 280 7.0 1.724 1.724 5.793 5.793 ------------------------------------------------------------------------------- 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 0.008 0.011 99.610 99.611 qs_energies 1 2.0 0.000 0.000 99.511 99.511 ls_scf 1 3.0 0.000 0.000 99.431 99.432 ls_scf_main 1 4.0 0.001 0.003 95.483 95.483 density_matrix_trs4 11 5.0 0.009 0.013 91.526 91.617 dbcsr_multiply_generic 185 6.1 0.076 0.093 86.332 86.573 multiply_cannon 185 7.1 0.043 0.045 72.362 73.329 multiply_cannon_loop 185 8.1 0.240 0.250 68.400 69.873 multiply_cannon_multrec 1480 9.1 43.962 46.435 44.477 46.964 mp_waitall_1 11936 10.3 21.748 25.571 21.748 25.571 multiply_cannon_metrocomm3 1480 9.1 0.019 0.023 12.764 18.051 make_m2s 370 7.1 0.036 0.040 9.754 9.849 make_images 370 8.1 0.709 0.733 9.629 9.728 multiply_cannon_metrocomm1 1480 9.1 0.011 0.012 5.295 7.608 calculate_norms 2960 9.1 5.539 5.760 5.539 5.760 make_images_data 370 9.1 0.013 0.014 4.108 4.542 mp_sum_l 1039 5.9 2.836 3.882 2.836 3.882 arnoldi_extremal 12 6.1 0.000 0.001 3.730 3.744 arnoldi_normal_ev 12 7.1 0.002 0.008 3.729 3.744 hybrid_alltoall_any 393 9.9 0.340 1.737 3.397 3.725 build_subspace 23 8.1 0.041 0.054 3.598 3.601 ls_scf_dm_to_ks 11 5.0 0.000 0.000 3.435 3.527 dbcsr_matrix_vector_mult 652 9.0 0.018 0.079 3.059 3.134 dbcsr_complete_redistribute 23 7.5 1.816 1.956 3.010 3.130 matrix_ls_to_qs 11 6.0 0.000 0.000 2.967 3.109 ls_scf_init_scf 1 4.0 0.000 0.000 3.026 3.026 ls_scf_init_matrix_S 1 5.0 0.000 0.000 2.987 2.997 matrix_decluster 11 7.0 0.000 0.000 2.712 2.838 make_images_pack 370 9.1 2.566 2.797 2.571 2.803 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 2.729 2.731 dbcsr_multiply_generic_mpsum_f 137 7.1 0.000 0.001 1.899 2.647 dbcsr_matrix_vector_mult_local 652 10.0 2.477 2.594 2.481 2.599 buffer_matrices_ensure_size 370 8.1 2.338 2.446 2.338 2.446 dbcsr_add_d 280 6.0 0.002 0.002 2.188 2.267 dbcsr_add_anytype 280 7.0 1.196 1.267 2.186 2.265 dbcsr_finalize 646 7.5 0.014 0.015 2.023 2.126 ------------------------------------------------------------------------------- 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=100.74600000000001, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=69.543, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=40.05, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=35.959, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=21.902, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="setup_rec_index_2d", label="setup_rec_index_2d", y=17.691, 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="calculate_norms", label="calculate_norms", 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=18.665999999999997, 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=1.816, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=43.962, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=2.477, 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="mp_waitall_1", label="mp_waitall_1", y=21.748, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=2.836, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="calculate_norms", label="calculate_norms", y=5.539, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="make_images_pack", label="make_images_pack", y=2.566, 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 0.006 0.006 105.308 105.308 lib_test 1 2.0 0.000 0.000 105.301 105.301 dbcsr_run_tests 3 3.0 0.004 0.004 105.301 105.301 test_multiplies_multiproc 3 4.0 0.001 0.001 85.760 85.760 dbcsr_redistribute 9 5.0 56.830 56.830 60.494 60.494 dbcsr_multiply_generic 9 5.0 0.001 0.001 23.520 23.520 dbcsr_make_random_matrix 9 4.0 14.150 14.150 19.445 19.445 multiply_cannon 9 6.0 0.002 0.002 16.797 16.797 multiply_cannon_loop 9 7.0 0.008 0.008 16.273 16.273 multiply_cannon_multrec 9 8.0 16.264 16.264 16.265 16.265 dbcsr_finalize 27 5.7 0.005 0.005 9.124 9.124 dbcsr_merge_all 18 6.5 3.255 3.255 8.373 8.373 mp_alltoall_d11v 27 6.0 3.308 3.308 3.308 3.308 tree_to_linear_d 9 7.0 3.202 3.202 3.202 3.202 dbcsr_data_release 975 7.6 2.517 2.517 2.517 2.517 make_m2s 18 6.0 0.001 0.001 2.305 2.305 make_images 18 7.0 0.726 0.726 2.220 2.220 ------------------------------------------------------------------------------- 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 0.003 0.006 27.907 27.908 lib_test 1 2.0 0.000 0.001 27.876 27.897 dbcsr_run_tests 3 3.0 0.001 0.001 27.874 27.896 test_multiplies_multiproc 3 4.0 0.001 0.002 26.706 26.781 dbcsr_multiply_generic 9 5.0 0.001 0.002 24.691 24.758 multiply_cannon 9 6.0 0.002 0.003 22.143 22.587 multiply_cannon_loop 9 7.0 0.004 0.005 21.680 22.104 multiply_cannon_multrec 72 8.0 18.109 19.419 18.110 19.421 mp_waitall_1 576 9.2 4.016 4.653 4.016 4.653 multiply_cannon_metrocomm1 72 8.0 0.002 0.002 3.151 3.838 mp_sum_l 310 2.7 0.652 1.394 0.652 1.394 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.648 1.390 dbcsr_make_random_matrix 9 4.0 0.891 0.947 1.125 1.188 make_m2s 18 6.0 0.001 0.001 1.029 1.088 make_images 18 7.0 0.026 0.028 1.025 1.085 dbcsr_finalize 27 5.7 0.001 0.001 0.920 1.020 multiply_cannon_metrocomm3 72 8.0 0.000 0.000 0.405 0.958 dbcsr_merge_all 18 6.5 0.153 0.185 0.818 0.929 dbcsr_data_release 444 7.6 0.682 0.792 0.682 0.792 dbcsr_redistribute 9 5.0 0.408 0.472 0.724 0.776 dbcsr_destroy 111 5.9 0.010 0.101 0.592 0.678 make_images_data 18 8.0 0.001 0.001 0.515 0.604 ------------------------------------------------------------------------------- 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=8.984000000000023, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_redistribute", label="dbcsr_redistribute", y=56.83, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=16.264, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=14.15, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_alltoall_d11v", label="mp_alltoall_d11v", y=3.308, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.255, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_data_release", label="dbcsr_data_release", y=2.517, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_sum_l", label="mp_sum_l", 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=2.9959999999999987, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_redistribute", label="dbcsr_redistribute", y=0.408, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=18.109, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=0.891, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_alltoall_d11v", label="mp_alltoall_d11v", y=0.0, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_merge_all", label="dbcsr_merge_all", y=0.153, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_data_release", label="dbcsr_data_release", y=0.682, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=4.016, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=0.652, 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 0.045 0.045 147.889 147.889 qs_mol_dyn_low 1 2.0 0.005 0.005 145.968 145.968 velocity_verlet 5 3.0 0.005 0.005 117.657 117.657 qmmm_el_coupling 6 3.8 0.000 0.000 71.530 71.530 qmmm_elec_with_gaussian 6 4.8 0.188 0.188 71.524 71.524 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 69.845 69.845 qmmm_elec_gaussian_low_G 6 6.8 68.165 68.165 68.165 68.165 qs_forces 6 3.8 0.001 0.001 56.203 56.203 qs_energies 6 4.8 0.001 0.001 49.860 49.860 scf_env_do_scf 6 5.8 0.000 0.000 46.251 46.251 scf_env_do_scf_inner_loop 39 6.8 0.003 0.003 40.186 40.186 rebuild_ks_matrix 45 8.4 0.000 0.000 39.741 39.741 qs_ks_build_kohn_sham_matrix 45 9.4 0.008 0.008 39.741 39.741 qs_ks_update_qs_env 45 7.8 0.000 0.000 34.080 34.080 pw_transfer 966 11.9 0.073 0.073 24.573 24.573 fft_wrap_pw1pw2 801 13.0 0.009 0.009 24.186 24.186 fft_wrap_pw1pw2_150 507 14.3 2.488 2.488 23.634 23.634 qs_vxc_create 45 10.4 0.001 0.001 21.414 21.414 xc_vxc_pw_create 45 11.4 3.882 3.882 21.413 21.413 pw_scatter_s 429 15.4 10.820 10.820 10.820 10.820 qs_rho_update_rho 45 7.9 0.000 0.000 10.671 10.671 calculate_rho_elec 45 8.9 0.890 0.890 10.671 10.671 xc_rho_set_and_dset_create 45 12.4 0.248 0.248 10.066 10.066 fft3d_s 802 15.0 9.374 9.374 9.383 9.383 qmmm_forces 6 3.8 0.002 0.002 8.863 8.863 pw_integral_ab 2539 7.4 8.826 8.826 8.826 8.826 fist_calc_energy_force 6 3.8 0.002 0.002 8.585 8.585 qmmm_forces_with_gaussian 6 4.8 0.159 0.159 8.368 8.368 force_nonbond 6 4.8 7.290 7.290 7.290 7.290 qs_ks_ddapc 45 10.4 0.001 0.001 6.846 6.846 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 6.354 6.354 init_scf_loop 6 6.8 0.000 0.000 6.059 6.059 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.673 5.673 pw_poisson_solve 51 9.9 2.399 2.399 5.467 5.467 qmmm_forces_gaussian_low_G 6 6.8 5.290 5.290 5.290 5.290 grid_collocate_task_list 45 9.9 4.897 4.897 4.897 4.897 density_rs2pw 45 9.9 0.003 0.003 4.885 4.885 sum_up_and_integrate 45 10.4 0.239 0.239 4.538 4.538 integrate_v_rspace 45 11.4 0.010 0.010 4.299 4.299 cp_ddapc_apply_CD 45 11.4 0.007 0.007 4.224 4.224 ------------------------------------------------------------------------------- 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 0.035 0.038 91.369 91.370 qs_mol_dyn_low 1 2.0 0.006 0.006 89.785 89.880 qs_forces 6 3.8 0.001 0.001 66.619 66.619 qs_energies 6 4.8 0.001 0.001 63.363 63.363 scf_env_do_scf 6 5.8 0.000 0.001 61.747 61.748 scf_env_do_scf_inner_loop 113 6.2 0.003 0.010 59.242 59.243 rebuild_ks_matrix 119 8.1 0.000 0.000 44.175 44.193 qs_ks_build_kohn_sham_matrix 119 9.1 0.021 0.023 44.175 44.192 qs_ks_update_qs_env 119 7.3 0.001 0.001 41.371 41.387 velocity_verlet 5 3.0 0.002 0.003 37.854 37.858 pw_transfer 2446 11.8 0.281 0.301 28.713 28.964 fft_wrap_pw1pw2 2059 12.8 0.035 0.038 27.868 28.150 fft_wrap_pw1pw2_150 1321 14.0 2.401 2.678 27.125 27.362 qs_vxc_create 119 10.1 0.003 0.004 22.618 22.623 xc_vxc_pw_create 119 11.1 0.442 0.598 22.614 22.619 fft3d_ps 2059 14.8 12.806 14.034 21.278 21.550 qs_rho_update_rho 119 7.3 0.001 0.001 17.384 17.384 calculate_rho_elec 119 8.3 0.086 0.095 17.383 17.384 sum_up_and_integrate 119 10.1 0.095 0.104 15.753 15.811 integrate_v_rspace 119 11.1 0.004 0.005 15.657 15.706 qmmm_forces 6 3.8 0.003 0.003 12.801 12.802 rs_pw_transfer 988 11.5 0.016 0.018 12.056 12.753 qmmm_forces_with_gaussian 6 4.8 0.431 0.513 12.456 12.625 density_rs2pw 119 9.3 0.011 0.013 10.629 11.223 xc_rho_set_and_dset_create 119 12.1 0.523 0.606 10.577 10.934 potential_pw2rs 119 12.1 0.011 0.013 9.440 9.453 qmmm_el_coupling 6 3.8 0.000 0.000 9.196 9.257 qmmm_elec_with_gaussian 6 4.8 0.387 0.526 9.193 9.254 mp_alltoall_z22v 2059 16.8 5.226 6.929 5.226 6.929 grid_collocate_task_list 119 9.3 6.432 6.885 6.432 6.885 grid_integrate_task_list 119 12.1 5.774 6.066 5.774 6.066 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 5.793 5.901 rs_pw_transfer_PW2RS_150 125 13.9 2.669 2.740 5.263 5.291 rs_pw_transfer_RS2PW_150 125 11.2 2.142 2.355 4.352 5.021 pw_restrict_s3 18 5.8 2.237 2.297 4.902 5.001 x_to_yz 1095 16.3 2.018 2.200 4.741 4.989 mp_waitany 4028 12.8 3.808 4.943 3.808 4.943 qmmm_forces_gaussian_low_G 6 6.8 4.743 4.847 4.743 4.847 yz_to_x 964 15.3 1.179 1.374 3.682 4.777 qmmm_elec_with_gaussian:spline 6 5.8 0.000 0.000 3.968 4.028 pw_prolongate_s3 18 6.8 1.786 1.823 3.968 4.028 pw_integral_ab 2761 7.7 3.264 3.313 3.651 3.849 qs_scf_new_mos 113 7.2 0.001 0.001 3.614 3.623 qs_scf_loop_do_ot 113 8.2 0.001 0.001 3.613 3.622 ot_scf_mini 113 9.2 0.002 0.002 3.455 3.465 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 3.376 3.454 dbcsr_multiply_generic 2588 12.3 0.097 0.115 3.288 3.393 qs_ks_ddapc 119 10.1 0.003 0.003 3.035 3.182 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 2.815 2.816 mp_sum_dm3 33 5.7 2.586 2.706 2.586 2.706 init_scf_loop 6 6.8 0.000 0.000 2.501 2.502 qmmm_elec_gaussian_low_G 6 6.8 2.431 2.499 2.431 2.499 mp_waitall_1 188862 16.2 2.078 2.339 2.078 2.339 pw_gather_p 964 14.3 2.058 2.267 2.058 2.267 ot_mini 113 10.2 0.001 0.002 2.190 2.201 pw_scatter_p 1095 15.3 2.024 2.096 2.024 2.096 pw_derive 732 12.5 1.786 1.926 1.786 1.926 ------------------------------------------------------------------------------- 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=33.22699999999999, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=68.165, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=10.82, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_s", label="fft3d_s", y=9.374, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="pw_integral_ab", label="pw_integral_ab", y=8.826, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="force_nonbond", label="force_nonbond", y=7.29, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=5.29, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=4.897, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=0.0, 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=50.693, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=2.431, 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="fft3d_s", label="fft3d_s", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="pw_integral_ab", label="pw_integral_ab", y=3.264, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="force_nonbond", label="force_nonbond", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=4.743, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.432, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.774, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=12.806, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=5.226, yerr=0.0 Summary: Performance test works fine. Status: OK Uploading artifacts... done EndDate: 2021-10-20 12:32:26+00:00