StartDate: 2022-01-20 19:19:06+00:00 CpuId: 64x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm CommitSHA: 2113ae84166846f21ac23000eb6c0415c77e7e05 CommitTime: 2022-01-20 19:05:01 +0100 CommitAuthor: Matthias Krack CommitSubject: Retire ARMv7l regression tester Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-perf-openmp... success :-) #################### Running Image cp2k-perf-openmp #################### ========== Fetching Git Commit ========== CommitSHA: 2113ae84166846f21ac23000eb6c0415c77e7e05 CommitTime: 2022-01-20 19:05:01 +0100 CommitAuthor: Matthias Krack CommitSubject: Retire ARMv7l regression tester ========== 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 0.041 0.041 170.749 170.749 qs_mol_dyn_low 1 2.0 0.004 0.004 169.843 169.843 qs_forces 11 3.9 0.002 0.002 169.781 169.781 qs_energies 11 4.9 0.001 0.001 158.728 158.728 scf_env_do_scf 11 5.9 0.001 0.001 128.323 128.323 velocity_verlet 10 3.0 0.002 0.002 119.035 119.035 scf_env_do_scf_inner_loop 108 6.5 0.011 0.011 85.226 85.226 init_scf_loop 11 6.9 0.000 0.000 42.898 42.898 prepare_preconditioner 11 7.9 0.000 0.000 38.750 38.750 make_preconditioner 11 8.9 0.000 0.000 38.750 38.750 make_full_inverse_cholesky 11 9.9 0.000 0.000 36.443 36.443 rebuild_ks_matrix 119 8.3 0.001 0.001 34.089 34.089 qs_ks_build_kohn_sham_matrix 119 9.3 0.021 0.021 34.088 34.088 qs_ks_update_qs_env 119 7.6 0.001 0.001 31.833 31.833 qs_scf_new_mos 108 7.5 0.001 0.001 30.516 30.516 qs_scf_loop_do_ot 108 8.5 0.001 0.001 30.515 30.515 qs_rho_update_rho 119 7.7 0.001 0.001 29.173 29.173 calculate_rho_elec 119 8.7 1.557 1.557 29.172 29.172 ot_scf_mini 108 9.5 0.004 0.004 28.451 28.451 dbcsr_multiply_generic 2286 12.5 0.214 0.214 25.894 25.894 grid_collocate_task_list 119 9.7 22.616 22.616 22.616 22.616 sum_up_and_integrate 119 10.3 0.403 0.403 21.093 21.093 integrate_v_rspace 119 11.3 0.594 0.594 20.690 20.690 cp_fm_cholesky_invert 11 10.9 20.522 20.522 20.522 20.522 grid_integrate_task_list 119 12.3 17.414 17.414 17.414 17.414 ot_mini 108 10.5 0.001 0.001 17.093 17.093 init_scf_run 11 5.9 0.001 0.001 14.509 14.509 scf_env_initial_rho_setup 11 6.9 0.001 0.001 14.508 14.508 make_m2s 4572 13.5 0.074 0.074 14.458 14.458 wfi_extrapolate 11 7.9 0.001 0.001 13.668 13.668 cp_gemm 81 9.0 0.000 0.000 11.958 11.958 cp_gemm_cosma 81 10.0 11.957 11.957 11.957 11.957 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.761 11.761 qs_ot_get_derivative 108 11.5 0.002 0.002 8.844 8.844 cp_fm_cholesky_decompose 22 10.9 8.689 8.689 8.689 8.689 pw_transfer 1439 11.6 0.107 0.107 8.511 8.511 ot_diis_step 108 11.5 0.006 0.006 8.245 8.245 fft_wrap_pw1pw2 1201 12.6 0.011 0.011 8.184 8.184 make_images 4572 14.5 2.792 2.792 7.408 7.408 dbcsr_complete_redistribute 329 12.2 3.352 3.352 7.283 7.283 dbcsr_make_dense_low 5837 15.5 0.116 0.116 7.197 7.197 make_dense_data 5837 16.5 6.307 6.307 7.057 7.057 qs_ot_get_p 119 10.4 0.001 0.001 7.050 7.050 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 7.002 7.002 apply_single 119 13.6 0.001 0.001 7.002 7.002 fft_wrap_pw1pw2_140 487 13.2 0.720 0.720 6.944 6.944 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 6.844 6.844 qs_env_update_s_mstruct 11 6.9 0.000 0.000 6.561 6.561 dbcsr_make_images_dense 3978 14.8 0.030 0.030 6.515 6.515 multiply_cannon 2286 13.5 1.132 1.132 6.256 6.256 copy_dbcsr_to_fm 153 11.3 0.004 0.004 6.045 6.045 qs_create_task_list 11 7.9 0.000 0.000 5.984 5.984 generate_qs_task_list 11 8.9 4.056 4.056 5.984 5.984 dbcsr_copy 2102 12.0 0.273 0.273 5.896 5.896 dbcsr_copy_into_existing 22 7.9 5.561 5.561 5.561 5.561 qs_ot_p2m_diag 50 11.0 0.234 0.234 5.300 5.300 pw_poisson_solve 119 10.3 2.266 2.266 5.105 5.105 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 5.099 5.099 density_rs2pw 119 9.7 0.007 0.007 4.999 4.999 cp_dbcsr_syevd 50 12.0 0.005 0.005 4.677 4.677 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.524 4.524 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.494 4.494 cp_fm_diag_elpa_base 50 14.0 4.439 4.439 4.493 4.493 multiply_cannon_loop 2286 14.5 0.070 0.070 4.479 4.479 multiply_cannon_multrec 2286 15.5 4.334 4.334 4.407 4.407 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.206 4.206 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 3.944 3.944 calculate_w_matrix_ot 11 6.9 0.008 0.008 3.944 3.944 copy_fm_to_dbcsr 176 11.2 0.002 0.002 3.735 3.735 fft3d_s 1202 14.6 3.638 3.638 3.646 3.646 dbcsr_finalize 5186 13.8 0.250 0.250 3.457 3.457 ------------------------------------------------------------------------------- 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 0.019 0.024 82.384 82.385 qs_mol_dyn_low 1 2.0 0.005 0.006 82.237 82.243 qs_forces 11 3.9 0.002 0.002 82.180 82.181 qs_energies 11 4.9 0.001 0.002 76.798 76.801 scf_env_do_scf 11 5.9 0.001 0.001 69.694 69.695 scf_env_do_scf_inner_loop 108 6.5 0.003 0.010 64.740 64.740 velocity_verlet 10 3.0 0.002 0.002 48.414 48.416 rebuild_ks_matrix 119 8.3 0.001 0.001 31.750 31.780 qs_ks_build_kohn_sham_matrix 119 9.3 0.020 0.021 31.750 31.779 qs_ks_update_qs_env 119 7.6 0.001 0.001 28.271 28.300 qs_rho_update_rho 119 7.7 0.001 0.001 24.797 24.826 calculate_rho_elec 119 8.7 0.048 0.050 24.796 24.825 sum_up_and_integrate 119 10.3 0.069 0.078 24.209 24.251 integrate_v_rspace 119 11.3 0.004 0.004 24.139 24.182 dbcsr_multiply_generic 2286 12.5 0.146 0.149 20.998 21.072 grid_collocate_task_list 119 9.7 16.801 17.485 16.801 17.485 grid_integrate_task_list 119 12.3 16.427 16.908 16.427 16.908 qs_scf_new_mos 108 7.5 0.001 0.001 16.813 16.862 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.812 16.861 ot_scf_mini 108 9.5 0.003 0.004 15.750 15.804 multiply_cannon 2286 13.5 0.241 0.247 14.263 14.588 multiply_cannon_loop 2286 14.5 0.235 0.244 12.995 13.389 mp_waitall_1 169478 16.3 11.423 11.996 11.423 11.996 rs_pw_transfer 974 11.9 0.016 0.017 8.275 9.624 ot_mini 108 10.5 0.001 0.001 9.419 9.478 density_rs2pw 119 9.7 0.008 0.009 7.258 8.589 multiply_cannon_metrocomm3 18288 15.5 0.084 0.087 7.518 7.996 pw_transfer 1439 11.6 0.127 0.133 7.300 7.403 fft_wrap_pw1pw2 1201 12.6 0.013 0.014 6.977 7.076 fft_wrap_pw1pw2_140 487 13.2 0.693 0.741 6.105 6.331 potential_pw2rs 119 12.3 0.009 0.011 6.285 6.309 fft3d_ps 1201 14.6 3.036 3.239 5.423 5.519 init_scf_loop 11 6.9 0.000 0.000 4.935 4.935 init_scf_run 11 5.9 0.001 0.002 4.935 4.935 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.934 4.935 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 4.855 4.908 apply_single 119 13.6 0.001 0.001 4.854 4.908 ot_diis_step 108 11.5 0.005 0.006 4.900 4.900 make_m2s 4572 13.5 0.080 0.085 4.629 4.703 qs_ot_get_derivative 108 11.5 0.002 0.002 4.475 4.534 wfi_extrapolate 11 7.9 0.001 0.001 4.476 4.477 mp_waitany 9880 13.7 2.990 4.438 2.990 4.438 multiply_cannon_multrec 18288 15.5 4.042 4.242 4.062 4.264 rs_pw_transfer_RS2PW_140 130 11.5 0.645 0.706 2.666 4.034 make_images 4572 14.5 0.192 0.199 3.862 3.942 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.750 3.757 rs_pw_transfer_PW2RS_140 130 13.9 1.443 1.547 3.070 3.124 mp_alltoall_d11v 2130 13.8 1.780 2.696 1.780 2.696 rs_gather_matrices 119 12.3 0.168 0.181 1.368 2.305 make_images_data 4572 15.5 0.064 0.069 1.899 2.048 qs_ot_get_p 119 10.4 0.001 0.001 1.958 2.008 mp_alltoall_z22v 1201 16.6 1.609 1.913 1.609 1.913 hybrid_alltoall_any 4725 16.4 0.129 0.428 1.681 1.789 prepare_preconditioner 11 7.9 0.000 0.000 1.637 1.649 make_preconditioner 11 8.9 0.000 0.000 1.637 1.649 ------------------------------------------------------------------------------- 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=85.21699999999998, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=22.616, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=20.522, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=17.414, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="cp_gemm_cosma", label="cp_gemm_cosma", y=11.957, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=8.689, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=4.334, 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="fft3d_ps", label="fft3d_ps", 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=30.655, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=16.801, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=16.427, 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="multiply_cannon_multrec", label="multiply_cannon_multrec", y=4.042, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=11.423, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=3.036, 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 0.038 0.038 227.531 227.531 qs_mol_dyn_low 1 2.0 0.005 0.005 226.597 226.597 qs_forces 11 3.9 0.002 0.002 226.535 226.535 qs_energies 11 4.9 0.001 0.001 211.653 211.653 scf_env_do_scf 11 5.9 0.001 0.001 175.872 175.872 velocity_verlet 10 3.0 0.002 0.002 153.378 153.378 scf_env_do_scf_inner_loop 96 6.5 0.010 0.010 128.513 128.513 rebuild_ks_matrix 107 8.3 0.001 0.001 64.144 64.144 qs_ks_build_kohn_sham_matrix 107 9.3 0.019 0.019 64.143 64.143 qs_ks_update_qs_env 107 7.6 0.001 0.001 57.874 57.874 qs_rho_update_rho 107 7.7 0.001 0.001 57.045 57.045 calculate_rho_elec 107 8.7 1.395 1.395 57.044 57.044 sum_up_and_integrate 107 10.3 0.377 0.377 52.495 52.495 integrate_v_rspace 107 11.3 0.504 0.504 52.117 52.117 grid_collocate_task_list 107 9.7 51.130 51.130 51.130 51.130 grid_integrate_task_list 107 12.3 49.132 49.132 49.132 49.132 init_scf_loop 11 6.9 0.001 0.001 47.118 47.118 prepare_preconditioner 11 7.9 0.000 0.000 39.374 39.374 make_preconditioner 11 8.9 0.000 0.000 39.374 39.374 make_full_inverse_cholesky 11 9.9 0.000 0.000 36.989 36.989 qs_scf_new_mos 96 7.5 0.001 0.001 26.482 26.482 qs_scf_loop_do_ot 96 8.5 0.001 0.001 26.481 26.481 ot_scf_mini 96 9.5 0.003 0.003 24.643 24.643 dbcsr_multiply_generic 1966 12.4 0.192 0.192 22.172 22.172 cp_fm_cholesky_invert 11 10.9 20.802 20.802 20.802 20.802 init_scf_run 11 5.9 0.001 0.001 18.107 18.107 scf_env_initial_rho_setup 11 6.9 0.001 0.001 18.106 18.106 wfi_extrapolate 11 7.9 0.001 0.001 16.964 16.964 ot_mini 96 10.5 0.001 0.001 14.391 14.391 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.302 13.302 cp_gemm 81 9.0 0.000 0.000 12.322 12.322 cp_gemm_cosma 81 10.0 12.321 12.321 12.321 12.321 make_m2s 3932 13.4 0.065 0.065 12.182 12.182 cp_fm_cholesky_decompose 22 10.9 8.874 8.874 8.874 8.874 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 8.058 8.058 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.946 7.946 qs_ot_get_derivative 96 11.5 0.002 0.002 7.904 7.904 pw_transfer 1295 11.6 0.103 0.103 7.776 7.776 dbcsr_complete_redistribute 317 12.2 3.422 3.422 7.682 7.682 fft_wrap_pw1pw2 1081 12.6 0.011 0.011 7.473 7.473 qs_create_task_list 11 7.9 0.000 0.000 7.353 7.353 generate_qs_task_list 11 8.9 5.364 5.364 7.352 7.352 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 6.821 6.821 qs_ot_get_p 107 10.4 0.001 0.001 6.550 6.550 ot_diis_step 96 11.5 0.006 0.006 6.482 6.482 make_images 3932 14.4 2.394 2.394 6.439 6.439 fft_wrap_pw1pw2_140 439 13.2 0.644 0.644 6.372 6.372 copy_dbcsr_to_fm 147 11.2 0.004 0.004 6.249 6.249 dbcsr_copy 1855 11.9 0.255 0.255 6.217 6.217 dbcsr_make_dense_low 4961 15.5 0.100 0.100 5.924 5.924 dbcsr_copy_into_existing 22 7.9 5.906 5.906 5.906 5.906 make_dense_data 4961 16.5 5.133 5.133 5.802 5.802 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 5.557 5.557 apply_single 107 13.6 0.000 0.000 5.557 5.557 multiply_cannon 1966 13.4 0.962 0.962 5.539 5.539 dbcsr_make_images_dense 3386 14.7 0.025 0.025 5.274 5.274 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 5.126 5.126 qs_ot_p2m_diag 44 11.0 0.207 0.207 5.013 5.013 pw_poisson_solve 107 10.3 2.061 2.061 4.663 4.663 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.624 4.624 ------------------------------------------------------------------------------- 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 0.009 0.016 135.350 135.351 qs_mol_dyn_low 1 2.0 0.005 0.006 135.196 135.202 qs_forces 11 3.9 0.002 0.002 135.122 135.123 qs_energies 11 4.9 0.001 0.001 125.989 125.991 scf_env_do_scf 11 5.9 0.001 0.001 116.246 116.247 scf_env_do_scf_inner_loop 96 6.5 0.003 0.009 108.058 108.058 velocity_verlet 10 3.0 0.002 0.002 80.350 80.352 rebuild_ks_matrix 107 8.3 0.001 0.001 61.194 61.255 qs_ks_build_kohn_sham_matrix 107 9.3 0.018 0.020 61.193 61.254 sum_up_and_integrate 107 10.3 0.045 0.052 55.478 55.502 integrate_v_rspace 107 11.3 0.004 0.004 55.432 55.454 qs_ks_update_qs_env 107 7.6 0.001 0.001 53.870 53.928 qs_rho_update_rho 107 7.7 0.001 0.001 51.464 51.481 calculate_rho_elec 107 8.7 0.043 0.045 51.463 51.480 grid_integrate_task_list 107 12.3 48.315 49.694 48.315 49.694 grid_collocate_task_list 107 9.7 44.414 45.891 44.414 45.891 dbcsr_multiply_generic 1966 12.4 0.125 0.129 17.438 17.509 qs_scf_new_mos 96 7.5 0.001 0.001 14.120 14.174 qs_scf_loop_do_ot 96 8.5 0.001 0.001 14.119 14.173 ot_scf_mini 96 9.5 0.003 0.003 13.239 13.276 multiply_cannon 1966 13.4 0.210 0.218 11.711 11.935 multiply_cannon_loop 1966 14.4 0.200 0.213 10.606 10.918 mp_waitall_1 146670 16.2 9.158 9.682 9.158 9.682 rs_pw_transfer 878 11.9 0.015 0.016 7.657 9.226 init_scf_loop 11 6.9 0.000 0.001 8.170 8.171 density_rs2pw 107 9.7 0.007 0.008 6.529 8.103 ot_mini 96 10.5 0.001 0.001 7.930 7.969 init_scf_run 11 5.9 0.000 0.001 7.687 7.687 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.687 7.687 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 7.497 7.510 wfi_extrapolate 11 7.9 0.001 0.001 7.054 7.054 multiply_cannon_metrocomm3 15728 15.4 0.072 0.077 6.011 6.423 mp_waitany 8968 13.7 3.586 5.129 3.586 5.129 pw_transfer 1295 11.6 0.119 0.122 4.913 5.013 rs_pw_transfer_RS2PW_140 118 11.5 0.440 0.481 3.248 4.815 fft_wrap_pw1pw2 1081 12.6 0.011 0.012 4.677 4.789 potential_pw2rs 107 12.3 0.008 0.008 4.610 4.626 mp_alltoall_d11v 1998 13.7 2.737 4.226 2.737 4.226 fft_wrap_pw1pw2_140 439 13.2 0.437 0.489 3.991 4.172 qs_ot_get_derivative 96 11.5 0.001 0.002 3.968 4.005 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.922 3.980 apply_single 107 13.6 0.001 0.001 3.922 3.980 ot_diis_step 96 11.5 0.005 0.005 3.919 3.919 rs_gather_matrices 107 12.3 0.128 0.141 2.460 3.908 make_m2s 3932 13.4 0.069 0.073 3.792 3.852 fft3d_ps 1081 14.6 1.901 2.063 3.551 3.662 multiply_cannon_multrec 15728 15.4 3.417 3.531 3.434 3.548 make_images 3932 14.4 0.169 0.172 3.134 3.201 ------------------------------------------------------------------------------- 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=85.27200000000002, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=51.13, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=49.132, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=20.802, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="cp_gemm_cosma", label="cp_gemm_cosma", y=12.321, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=8.874, 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=26.459999999999994, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=44.414, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=48.315, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=0.0, 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="mp_waitall_1", label="mp_waitall_1", y=9.158, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=3.417, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitany", label="mp_waitany", y=3.586, 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 0.456 0.456 267.485 267.485 qs_energies 1 2.0 0.000 0.000 266.051 266.051 scf_env_do_scf 1 3.0 0.000 0.000 263.387 263.387 qs_ks_update_qs_env 8 5.0 0.000 0.000 245.258 245.258 rebuild_ks_matrix 7 6.0 0.000 0.000 245.144 245.144 qs_ks_build_kohn_sham_matrix 7 7.0 0.002 0.002 245.144 245.144 hfx_ks_matrix 7 8.0 0.000 0.000 175.194 175.194 integrate_four_center 7 9.0 2.583 2.583 175.165 175.165 integrate_four_center_main 7 10.0 1.210 1.210 161.266 161.266 integrate_four_center_bin 449 11.0 160.056 160.056 160.056 160.056 scf_env_do_scf_inner_loop 7 4.0 0.001 0.001 149.756 149.756 init_scf_loop 1 4.0 0.000 0.000 113.614 113.614 cp_gemm 129 10.3 0.001 0.001 53.965 53.965 cp_gemm_cosma 129 11.3 53.965 53.965 53.965 53.965 admm_mo_calc_rho_aux 7 8.0 0.000 0.000 33.657 33.657 admm_fit_mo_coeffs 7 9.0 0.000 0.000 31.929 31.929 admm_mo_merge_derivs 7 8.0 0.000 0.000 26.939 26.939 merge_mo_derivs_diag 7 9.0 0.023 0.023 26.939 26.939 purify_mo_diag 7 10.0 0.001 0.001 17.937 17.937 prepare_preconditioner 1 5.0 0.000 0.000 14.205 14.205 make_preconditioner 1 6.0 0.000 0.000 14.205 14.205 fit_mo_coeffs 7 10.0 0.000 0.000 13.992 13.992 integrate_four_center_load 7 10.0 0.001 0.001 10.910 10.910 hfx_load_balance 1 11.0 0.002 0.002 10.909 10.909 arnoldi_normal_ev 11 9.3 0.002 0.002 8.422 8.422 estimate_cond_num 1 7.0 0.000 0.000 8.341 8.341 build_subspace 28 9.5 0.016 0.016 8.314 8.314 hfx_load_balance_bin 1 12.0 5.446 5.446 5.446 5.446 qs_vxc_create 14 8.0 0.000 0.000 5.441 5.441 xc_vxc_pw_create 14 9.0 1.022 1.022 5.441 5.441 hfx_load_balance_count 1 12.0 5.425 5.425 5.425 5.425 ------------------------------------------------------------------------------- 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 0.210 0.217 192.828 192.829 qs_energies 1 2.0 0.000 0.001 192.458 192.459 scf_env_do_scf 1 3.0 0.000 0.000 191.879 191.880 qs_ks_update_qs_env 8 5.0 0.000 0.000 188.581 188.581 rebuild_ks_matrix 7 6.0 0.000 0.000 188.571 188.571 qs_ks_build_kohn_sham_matrix 7 7.0 0.002 0.002 188.571 188.571 hfx_ks_matrix 7 8.0 0.000 0.000 176.982 176.983 integrate_four_center 7 9.0 0.118 0.425 176.969 176.971 integrate_four_center_main 7 10.0 0.005 0.005 161.742 164.039 integrate_four_center_bin 448 11.0 161.737 164.034 161.737 164.034 scf_env_do_scf_inner_loop 7 4.0 0.000 0.001 111.327 111.327 init_scf_loop 1 4.0 0.000 0.000 80.551 80.551 integrate_four_center_load 7 10.0 0.000 0.000 11.000 11.008 hfx_load_balance 1 11.0 0.001 0.002 11.000 11.007 mp_sync 70 11.3 3.313 6.213 3.313 6.213 hfx_load_balance_count 1 12.0 5.387 5.519 5.387 5.519 hfx_load_balance_bin 1 12.0 5.373 5.484 5.373 5.484 cp_gemm 129 10.3 0.000 0.001 4.246 4.253 cp_gemm_cosma 129 11.3 4.246 4.253 4.246 4.253 ------------------------------------------------------------------------------- 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=40.00999999999999, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center_bin", label="integrate_four_center_bin", y=160.056, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="cp_gemm_cosma", label="cp_gemm_cosma", y=53.965, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=5.446, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_count", label="hfx_load_balance_count", y=5.425, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center", label="integrate_four_center", y=2.583, 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=12.654000000000025, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center_bin", label="integrate_four_center_bin", y=161.737, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="cp_gemm_cosma", label="cp_gemm_cosma", y=4.246, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=5.373, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_count", label="hfx_load_balance_count", y=5.387, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center", label="integrate_four_center", y=0.118, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="mp_sync", label="mp_sync", y=3.313, 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 0.017 0.017 365.805 365.805 qs_energies 1 2.0 0.000 0.000 365.219 365.219 mp2_main 1 3.0 0.000 0.000 358.630 358.630 mp2_gpw_main 1 4.0 0.000 0.000 358.127 358.127 rpa_ri_compute_en 1 5.0 0.000 0.000 344.948 344.948 rpa_num_int 1 6.0 0.000 0.000 344.922 344.922 compute_mat_P_omega 1 7.0 0.002 0.002 182.586 182.586 compute_mat_P_omega_contract 10 8.0 13.175 13.175 181.249 181.249 dbt_total 2336 9.6 0.020 0.020 174.232 174.232 cp_gemm 105 8.4 0.000 0.000 129.218 129.218 cp_gemm_cosma 105 9.4 129.218 129.218 129.218 129.218 dbt_contract 787 11.0 51.363 51.363 106.037 106.037 GW_matrix_operations 10 7.0 0.005 0.005 93.698 93.698 dbt_copy 1103 10.7 22.470 22.470 66.802 66.802 compute_mat_P_omega_calc_M_occ 250 9.0 13.205 13.205 65.542 65.542 dbt_tas_total 1149 12.2 0.304 0.304 51.696 51.696 dbt_tas_multiply 807 12.1 0.004 0.004 50.334 50.334 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 44.776 44.776 contract_P_omega_with_mat_L 10 8.0 0.000 0.000 42.774 42.774 dbt_tas_dbm 807 14.1 0.005 0.005 40.463 40.463 dbm_multiply 807 16.1 40.450 40.450 40.450 40.450 compute_mat_P_omega_calc_M_vir 250 9.0 0.002 0.002 39.780 39.780 dbt_tas_mm_1N 524 15.1 0.002 0.002 24.079 24.079 compute_QP_energies 1 7.0 0.000 0.000 21.801 21.801 compute_self_energy_cubic_gw 1 8.0 0.105 0.105 21.801 21.801 dbt_tas_copy 574 11.4 17.958 17.958 21.096 21.096 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 19.226 19.226 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 15.559 15.559 dbt_tas_mm_2 251 15.0 0.002 0.002 14.545 14.545 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 13.514 13.514 dbt_copy_nocomm 251 12.0 11.817 11.817 13.445 13.445 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 13.162 13.162 dbt_tas_reserve_blocks_index 3261 13.7 7.608 7.608 12.284 12.284 dbt_reserve_blocks_index 2280 12.5 1.620 1.620 10.415 10.415 dbt_reserve_blocks_index_array 2222 11.6 0.012 0.012 10.382 10.382 cp_fm_cholesky_invert 10 8.0 9.831 9.831 9.831 9.831 contract_cubic_gw 21 9.0 0.000 0.000 9.344 9.344 ------------------------------------------------------------------------------- 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 0.007 0.010 58.007 58.009 qs_energies 1 2.0 0.001 0.001 57.884 57.885 mp2_main 1 3.0 0.000 0.001 56.373 56.374 mp2_gpw_main 1 4.0 0.000 0.001 56.316 56.316 rpa_ri_compute_en 1 5.0 0.000 0.000 54.475 54.476 rpa_num_int 1 6.0 0.000 0.001 54.467 54.468 dbt_total 2336 9.6 0.018 0.020 43.550 43.552 compute_mat_P_omega 1 7.0 0.001 0.002 42.030 42.037 compute_mat_P_omega_contract 10 8.0 0.727 0.760 41.745 41.750 dbt_contract 787 11.0 2.054 2.207 31.913 31.923 dbt_tas_total 1149 12.2 0.080 0.088 27.720 27.721 dbt_tas_multiply 807 12.1 0.003 0.004 27.630 27.633 dbt_tas_dbm 807 14.1 0.005 0.006 18.971 18.973 dbm_multiply 807 16.1 15.116 15.962 15.116 15.962 compute_mat_P_omega_calc_M_occ 250 9.0 0.712 0.752 13.914 13.915 dbt_copy 1111 10.7 4.385 4.711 9.967 10.505 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 10.338 10.338 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 8.841 8.841 mp_sync 8696 11.6 7.143 8.566 7.143 8.566 dbt_tas_mm_1N 524 15.1 0.002 0.003 7.571 8.282 dbt_tas_mm_2 251 15.0 0.002 0.003 7.970 7.971 cp_gemm 105 8.4 0.000 0.000 7.323 7.333 cp_gemm_cosma 105 9.4 7.322 7.333 7.322 7.333 GW_matrix_operations 10 7.0 0.001 0.002 4.731 4.739 compute_QP_energies 1 7.0 0.000 0.000 4.551 4.552 compute_self_energy_cubic_gw 1 8.0 0.005 0.005 4.549 4.551 dbt_communicate_buffer 1098 11.7 0.095 0.106 3.969 4.089 mp_waitall_2 3776 14.7 3.764 4.027 3.764 4.027 contract_cubic_gw 21 9.0 0.000 0.000 3.485 3.485 dbt_reserve_blocks_index 2849 12.4 0.108 0.120 2.631 3.199 dbt_reserve_blocks_index_array 2791 11.4 0.012 0.014 2.629 3.198 dbt_tas_reserve_blocks_index 3300 13.8 0.264 0.288 2.586 3.146 dbm_reserve_blocks 3696 14.8 2.403 2.948 2.403 2.948 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 2.785 2.794 contract_P_omega_with_mat_L 10 8.0 0.000 0.000 2.659 2.669 dbt_tas_replicate 396 14.1 1.227 1.467 2.334 2.389 convert_to_new_pgrid 2421 14.1 0.035 0.041 1.807 2.122 dbm_copy 1608 15.1 1.762 2.081 1.762 2.081 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 1.888 1.893 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 1.836 1.838 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.002 1.677 1.681 mp_max_i 1992 9.8 1.237 1.504 1.237 1.504 scf_env_do_scf 1 3.0 0.000 0.000 1.453 1.453 scf_env_do_scf_inner_loop 17 4.0 0.001 0.002 1.453 1.453 dbm_add 807 14.1 1.220 1.330 1.220 1.330 ------------------------------------------------------------------------------- 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=104.346, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="cp_gemm_cosma", label="cp_gemm_cosma", y=129.218, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbt_contract", label="dbt_contract", y=51.363, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=40.45, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbt_copy", label="dbt_copy", y=22.47, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbt_tas_copy", label="dbt_tas_copy", y=17.958, 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=18.223, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="cp_gemm_cosma", label="cp_gemm_cosma", y=7.322, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbt_contract", label="dbt_contract", y=2.054, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=15.116, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbt_copy", label="dbt_copy", y=4.385, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbt_tas_copy", label="dbt_tas_copy", y=0.0, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=3.764, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_sync", label="mp_sync", y=7.143, 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 0.022 0.022 832.795 832.795 qs_forces 1 2.0 0.000 0.000 831.935 831.935 rebuild_ks_matrix 7 6.6 0.000 0.000 821.856 821.856 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 821.856 821.856 hfx_ks_matrix 7 8.6 0.000 0.000 818.897 818.897 dbt_total 1342 10.2 0.013 0.013 710.970 710.970 dbt_contract 445 11.1 194.624 194.624 478.932 478.932 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 459.185 459.185 hfx_ri_update_ks 7 9.6 0.000 0.000 412.025 412.025 hfx_ri_update_ks_Pmat 7 10.6 70.162 70.162 412.019 412.019 hfx_ri_update_forces 1 7.0 0.024 0.024 406.866 406.866 qs_energies 1 3.0 0.000 0.000 372.670 372.670 scf_env_do_scf 1 4.0 0.000 0.000 372.238 372.238 qs_ks_update_qs_env 8 6.0 0.000 0.000 362.677 362.677 dbt_tas_total 805 12.2 3.149 3.149 271.903 271.903 dbt_tas_multiply 456 12.2 0.002 0.002 262.682 262.682 dbt_tas_dbm 456 14.2 0.003 0.003 238.165 238.165 dbm_multiply 456 16.2 238.157 238.157 238.157 238.157 dbt_copy 441 11.6 106.415 106.415 222.798 222.798 scf_env_do_scf_inner_loop 6 5.0 0.001 0.001 216.415 216.415 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 180.987 180.987 init_scf_loop 2 5.0 0.000 0.000 155.820 155.820 dbt_tas_mm_2 283 14.9 0.003 0.003 148.326 148.326 hfx_ri_forces_Pmat_3c_AO 9 8.0 0.000 0.000 64.673 64.673 hfx_ri_forces_Pmat_2c_inv_2 9 8.0 0.000 0.000 62.067 62.067 hfx_ri_forces_Pmat_3c_RI 9 8.0 0.001 0.001 61.714 61.714 dbt_tas_mm_3N 94 14.7 0.000 0.000 58.008 58.008 hfx_ri_forces_Pmat_metric 9 8.0 0.001 0.001 56.873 56.873 precalc_derivatives 1 8.0 0.009 0.009 56.361 56.361 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 48.246 48.246 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 47.279 47.279 dbt_tas_reserve_blocks_index 2010 14.3 19.762 19.762 41.795 41.795 dbt_tas_copy 290 12.3 32.049 32.049 39.778 39.778 dbt_reserve_blocks_index 1344 13.2 4.357 4.357 37.888 37.888 dbt_reserve_blocks_index_array 1323 12.2 0.013 0.013 37.576 37.576 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 37.491 37.491 hfx_ri_forces_Pmat_PQ_der 9 8.0 1.538 1.538 32.560 32.560 dbt_tas_mm_3T 77 17.1 0.000 0.000 31.631 31.631 hfx_ri_forces_Pmat_2c_inv_1 1 8.0 4.860 4.860 30.813 30.813 build_3c_derivatives 2 9.0 1.323 1.323 29.646 29.646 hfx_ri_forces_Pmat_Pmat_2 9 8.0 0.000 0.000 29.388 29.388 dbt_communicate_buffer 151 13.0 23.575 23.575 23.576 23.576 dbt_split_blocks_generic 138 11.8 19.139 19.139 22.872 22.872 dbt_split_copyback 69 11.8 19.625 19.625 22.075 22.075 dbm_reserve_blocks 2364 15.0 17.698 17.698 17.698 17.698 ------------------------------------------------------------------------------- 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 0.017 0.019 120.517 120.518 qs_forces 1 2.0 0.000 0.001 120.308 120.308 rebuild_ks_matrix 7 6.6 0.000 0.000 119.170 119.172 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 119.170 119.172 hfx_ks_matrix 7 8.6 0.001 0.001 117.518 117.518 dbt_total 1342 10.2 0.012 0.013 109.575 109.577 dbt_contract 445 11.1 7.009 7.368 87.812 87.831 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 80.275 80.275 dbt_tas_total 805 12.2 0.143 0.215 79.226 79.231 hfx_ri_update_forces 1 7.0 0.003 0.003 75.078 75.078 dbt_tas_multiply 456 12.2 0.002 0.003 74.916 74.917 dbt_tas_dbm 456 14.2 0.003 0.003 58.338 58.340 dbm_multiply 456 16.2 51.200 53.187 51.200 53.187 hfx_ri_update_ks 7 9.6 0.000 0.000 42.438 42.438 hfx_ri_update_ks_Pmat 7 10.6 2.722 2.941 42.436 42.436 qs_energies 1 3.0 0.000 0.001 40.011 40.011 scf_env_do_scf 1 4.0 0.000 0.000 39.783 39.783 qs_ks_update_qs_env 8 6.0 0.000 0.000 38.897 38.898 dbt_tas_mm_2 283 14.9 0.003 0.004 29.052 29.054 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 22.560 22.561 hfx_ri_forces_Pmat_metric 9 8.0 0.001 0.001 18.401 18.401 dbt_copy 469 11.6 5.946 6.162 16.861 17.259 init_scf_loop 2 5.0 0.000 0.000 17.222 17.222 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 15.837 15.837 mp_sync 5251 12.1 11.557 15.825 11.557 15.825 dbt_tas_mm_3T 77 17.1 0.000 0.001 12.824 13.620 dbt_tas_mm_3N 94 14.7 0.001 0.001 12.674 13.228 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 11.682 11.683 hfx_ri_forces_Pmat_2c_inv_2 9 8.0 0.000 0.001 11.179 11.179 hfx_ri_forces_Pmat_3c_RI 9 8.0 0.001 0.001 10.953 10.953 hfx_ri_forces_Pmat_PQ_der 9 8.0 0.072 0.077 9.171 9.171 dbt_tas_reserve_blocks_index 2058 14.4 0.646 0.686 7.102 7.552 dbm_reserve_blocks 2417 15.1 6.912 7.371 6.912 7.371 hfx_ri_forces_Pmat_Pmat_2 9 8.0 0.000 0.000 7.263 7.263 mp_waitall_2 1948 15.2 6.495 7.008 6.495 7.008 dbt_reserve_blocks_index 1523 13.2 0.187 0.198 6.165 6.569 dbt_reserve_blocks_index_array 1502 12.2 0.010 0.011 6.126 6.528 precalc_derivatives 1 8.0 0.002 0.003 6.086 6.086 dbt_tas_replicate 359 14.0 1.834 2.401 5.217 5.359 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 5.139 5.139 hfx_ri_forces_Pmat_2c_inv_1 1 8.0 0.164 0.172 4.737 4.741 convert_to_new_pgrid 1368 14.2 0.046 0.057 4.277 4.586 hfx_ri_forces_Pmat_3c_AO 9 8.0 0.001 0.001 4.538 4.538 dbm_copy 902 15.2 4.171 4.486 4.171 4.486 dbt_tas_communicate_buffer 728 14.9 0.032 0.036 3.597 3.976 dbt_communicate_buffer 330 12.4 0.022 0.023 3.364 3.479 build_3c_derivatives 2 9.0 0.614 0.659 3.428 3.443 dbt_tas_merge 232 12.1 1.406 1.944 2.484 3.033 dbt_tas_copy 144 13.2 1.625 1.715 2.662 2.889 mp_max_i 1316 8.7 1.674 2.864 1.674 2.864 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 2.846 2.857 dbm_add 456 14.2 2.453 2.686 2.453 2.686 dbt_tas_replicate_communicate_ 127 15.0 0.003 0.005 2.362 2.669 dbt_tas_reshape 369 13.1 0.008 0.009 2.148 2.522 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 2.507 2.507 hfx_ri_forces_Pmat_Pmat_1 3 8.0 0.000 0.000 2.469 2.470 ------------------------------------------------------------------------------- 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=173.68999999999994, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=238.157, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbt_contract", label="dbt_contract", y=194.624, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbt_copy", label="dbt_copy", y=106.415, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=70.162, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbt_tas_copy", label="dbt_tas_copy", y=32.049, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.698, 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 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="mp_sync", label="mp_sync", 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=27.050999999999988, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=51.2, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbt_contract", label="dbt_contract", y=7.009, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbt_copy", label="dbt_copy", y=5.946, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=2.722, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbt_tas_copy", label="dbt_tas_copy", y=1.625, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=6.912, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=6.495, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="mp_sync", label="mp_sync", y=11.557, 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 0.114 0.114 203.099 203.099 qs_energies 1 2.0 0.000 0.000 201.018 201.018 scf_env_do_scf 1 3.0 0.000 0.000 190.379 190.379 scf_env_do_scf_inner_loop 15 4.0 0.002 0.002 190.379 190.379 qs_scf_new_mos 15 5.0 0.000 0.000 84.813 84.813 qs_ks_update_qs_env 15 5.0 0.000 0.000 72.635 72.635 rebuild_ks_matrix 15 6.0 0.000 0.000 72.215 72.215 qs_ks_build_kohn_sham_matrix 15 7.0 0.002 0.002 72.215 72.215 eigensolver 15 6.0 0.002 0.002 69.069 69.069 cp_fm_diag_elpa 15 7.0 0.000 0.000 54.526 54.526 cp_fm_diag_elpa_base 15 8.0 49.699 49.699 54.526 54.526 qs_vxc_create 15 8.0 0.038 0.038 48.044 48.044 calculate_dispersion_nonloc 15 9.0 9.415 9.415 42.040 42.040 pw_transfer 1191 9.8 0.098 0.098 28.170 28.170 fft_wrap_pw1pw2 1086 10.9 0.014 0.014 27.918 27.918 qs_rho_update_rho 16 5.0 0.000 0.000 25.462 25.462 calculate_rho_elec 16 6.0 0.339 0.339 25.462 25.462 grid_collocate_task_list 16 7.0 23.917 23.917 23.917 23.917 sum_up_and_integrate 15 8.0 0.090 0.090 22.473 22.473 integrate_v_rspace 15 9.0 0.027 0.027 22.383 22.383 grid_integrate_task_list 15 10.0 21.761 21.761 21.761 21.761 fft_wrap_pw1pw2_150 765 12.0 3.421 3.421 21.303 21.303 copy_dbcsr_to_fm 16 5.9 0.001 0.001 12.493 12.493 pw_scatter_s 585 13.0 11.726 11.726 11.726 11.726 dbcsr_complete_redistribute 46 8.3 4.097 4.097 11.421 11.421 fft3d_s 1087 12.8 11.122 11.122 11.134 11.134 cp_fm_cholesky_restore 45 7.0 9.970 9.970 9.970 9.970 cp_fm_upper_to_full 30 8.0 9.397 9.397 9.397 9.397 vdW_energy 15 10.0 8.880 8.880 8.880 8.880 gspace_mixing 14 5.0 0.277 0.277 8.811 8.811 broyden_mixing 14 6.0 8.020 8.020 8.021 8.021 fft_wrap_pw1pw2_200 197 11.5 0.289 0.289 6.350 6.350 xc_vxc_pw_create 15 9.0 1.629 1.629 5.966 5.966 dbcsr_finalize 159 9.9 0.020 0.020 4.981 4.981 init_scf_run 1 3.0 0.000 0.000 4.898 4.898 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 4.829 4.829 dbcsr_merge_all 91 11.1 0.074 0.074 4.824 4.824 mp_alltoall_d11v 186 9.2 4.083 4.083 4.083 4.083 ------------------------------------------------------------------------------- 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 0.014 0.015 83.682 83.683 qs_energies 1 2.0 0.000 0.001 83.289 83.290 scf_env_do_scf 1 3.0 0.000 0.000 78.060 78.060 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 78.059 78.060 qs_ks_update_qs_env 15 5.0 0.000 0.000 37.033 37.046 rebuild_ks_matrix 15 6.0 0.000 0.000 36.998 37.010 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 36.998 37.010 qs_rho_update_rho 16 5.0 0.000 0.000 24.005 24.009 calculate_rho_elec 16 6.0 0.011 0.012 24.004 24.009 grid_collocate_task_list 16 7.0 22.371 23.051 22.371 23.051 sum_up_and_integrate 15 8.0 0.009 0.011 22.857 22.897 integrate_v_rspace 15 9.0 0.001 0.001 22.848 22.889 grid_integrate_task_list 15 10.0 21.374 22.107 21.374 22.107 qs_scf_new_mos 15 5.0 0.000 0.001 17.652 17.678 eigensolver 15 6.0 0.002 0.002 16.445 16.456 qs_vxc_create 15 8.0 0.001 0.001 13.713 13.725 cp_fm_diag_elpa 15 7.0 0.001 0.001 11.962 11.969 cp_fm_diag_elpa_base 15 8.0 11.723 11.765 11.955 11.959 calculate_dispersion_nonloc 15 9.0 1.326 1.370 11.268 11.289 pw_transfer 1191 9.8 0.095 0.105 10.138 10.246 fft_wrap_pw1pw2 1086 10.9 0.014 0.016 9.935 10.052 fft3d_ps 1086 12.9 4.432 4.859 7.662 7.925 fft_wrap_pw1pw2_150 765 12.0 0.507 0.590 6.700 6.742 cp_fm_cholesky_restore 45 7.0 4.267 4.321 4.267 4.321 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 3.247 3.247 fft_wrap_pw1pw2_200 197 11.5 0.274 0.316 3.096 3.174 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 2.783 3.074 mp_alltoall_z22v 1086 14.9 2.123 2.710 2.123 2.710 xc_vxc_pw_create 15 9.0 0.045 0.059 2.444 2.473 vdW_energy 15 10.0 1.986 2.077 1.986 2.077 rs_pw_transfer 158 9.4 0.002 0.002 1.542 2.063 build_core_ppnl 1 5.0 1.855 2.060 1.855 2.060 x_to_yz 585 14.0 0.718 0.769 1.736 1.952 yz_to_x 501 13.7 0.363 0.434 1.469 1.794 density_rs2pw 16 7.0 0.001 0.001 1.495 1.762 ------------------------------------------------------------------------------- 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=74.904, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=49.699, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=23.917, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=21.761, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=11.726, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft3d_s", label="fft3d_s", y=11.122, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=9.97, 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=19.515, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=11.723, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=22.371, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=21.374, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="pw_scatter_s", label="pw_scatter_s", y=0.0, 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=4.267, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=4.432, 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 0.099 0.099 327.622 327.622 qs_energies 1 2.0 0.000 0.000 327.446 327.446 ls_scf 1 3.0 0.000 0.000 325.412 325.412 ls_scf_main 1 4.0 0.002 0.002 310.600 310.600 density_matrix_trs4 11 5.0 0.012 0.012 175.741 175.741 ls_scf_dm_to_ks 11 5.0 0.000 0.000 127.017 127.017 matrix_ls_to_qs 11 6.0 0.000 0.000 122.313 122.313 dbcsr_multiply_generic 185 6.1 0.647 0.647 107.296 107.296 multiply_cannon 185 7.1 3.143 3.143 72.810 72.810 dbcsr_complete_redistribute 23 7.5 46.786 46.786 65.119 65.119 dbcsr_copy_into_existing 11 7.0 62.922 62.922 62.922 62.922 matrix_decluster 11 7.0 0.000 0.000 59.389 59.389 multiply_cannon_loop 185 8.1 0.443 0.443 50.273 50.273 multiply_cannon_multrec 185 9.1 48.375 48.375 48.430 48.430 arnoldi_extremal 12 6.1 0.000 0.000 47.920 47.920 arnoldi_normal_ev 12 7.1 0.029 0.029 47.920 47.920 build_subspace 23 8.1 0.139 0.139 47.240 47.240 dbcsr_matrix_vector_mult 652 9.0 0.255 0.255 36.003 36.003 dbcsr_matrix_vector_mult_local 652 10.0 34.269 34.269 34.278 34.278 make_m2s 370 7.1 0.032 0.032 28.279 28.279 make_images 370 8.1 7.077 7.077 25.831 25.831 dbcsr_finalize 646 7.5 0.208 0.208 23.898 23.898 dbcsr_merge_all 597 8.5 3.870 3.870 21.723 21.723 setup_rec_index_2d 370 8.1 19.240 19.240 19.240 19.240 dbcsr_sort_indices 1103 9.9 15.980 15.980 15.980 15.980 tree_to_linear_d 110 9.4 15.908 15.908 15.908 15.908 ls_scf_init_scf 1 4.0 0.000 0.000 13.883 13.883 quick_finalize 395 10.0 0.521 0.521 13.675 13.675 ls_scf_init_matrix_S 1 5.0 0.000 0.000 13.406 13.406 dbcsr_special_finalize 370 9.1 0.003 0.003 12.609 12.609 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 12.420 12.420 dbcsr_dot_sd 144 6.3 10.489 10.489 10.490 10.490 dbcsr_frobenius_norm 142 6.1 8.595 8.595 8.598 8.598 matrix_qs_to_ls 12 5.1 0.000 0.000 8.210 8.210 matrix_cluster 12 6.1 0.000 0.000 8.210 8.210 ------------------------------------------------------------------------------- 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 0.010 81.377 81.378 qs_energies 1 2.0 0.000 0.000 81.281 81.281 ls_scf 1 3.0 0.000 0.000 81.198 81.199 ls_scf_main 1 4.0 0.000 0.002 78.025 78.026 density_matrix_trs4 11 5.0 0.007 0.011 74.455 74.521 dbcsr_multiply_generic 185 6.1 0.073 0.086 69.152 69.416 multiply_cannon 185 7.1 0.038 0.040 58.097 59.009 multiply_cannon_loop 185 8.1 0.171 0.176 55.031 56.516 multiply_cannon_multrec 1480 9.1 37.130 38.938 37.581 39.384 mp_waitall_1 11936 10.3 15.831 18.110 15.831 18.110 multiply_cannon_metrocomm3 1480 9.1 0.015 0.017 9.549 12.949 make_m2s 370 7.1 0.030 0.032 7.643 7.740 make_images 370 8.1 0.700 0.734 7.530 7.629 multiply_cannon_metrocomm1 1480 9.1 0.009 0.010 3.495 4.724 calculate_norms 2960 9.1 4.169 4.330 4.169 4.330 arnoldi_extremal 12 6.1 0.000 0.000 4.085 4.095 arnoldi_normal_ev 12 7.1 0.002 0.008 4.085 4.095 build_subspace 23 8.1 0.035 0.049 3.956 3.959 make_images_data 370 9.1 0.011 0.012 3.063 3.391 dbcsr_matrix_vector_mult 652 9.0 0.019 0.081 3.304 3.375 mp_sum_l 1039 5.9 2.152 3.140 2.152 3.140 ls_scf_dm_to_ks 11 5.0 0.000 0.000 3.085 3.134 dbcsr_complete_redistribute 23 7.5 1.909 1.985 2.755 2.854 matrix_ls_to_qs 11 6.0 0.000 0.000 2.719 2.822 hybrid_alltoall_any 393 9.9 0.215 1.087 2.530 2.803 dbcsr_matrix_vector_mult_local 652 10.0 2.584 2.753 2.588 2.758 matrix_decluster 11 7.0 0.000 0.000 2.462 2.567 ls_scf_init_scf 1 4.0 0.000 0.000 2.460 2.461 ls_scf_init_matrix_S 1 5.0 0.000 0.000 2.426 2.431 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.001 2.219 2.222 make_images_pack 370 9.1 1.956 2.157 1.960 2.160 dbcsr_multiply_generic_mpsum_f 137 7.1 0.000 0.001 1.266 2.064 dbcsr_finalize 646 7.5 0.013 0.014 1.756 1.900 dbcsr_add_d 280 6.0 0.001 0.001 1.701 1.767 dbcsr_add_anytype 280 7.0 0.926 0.989 1.700 1.766 ------------------------------------------------------------------------------- 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=116.03, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=62.922, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=48.375, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=46.786, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=34.269, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="setup_rec_index_2d", label="setup_rec_index_2d", y=19.24, 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="calculate_norms", label="calculate_norms", 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 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=17.60199999999999, 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="multiply_cannon_multrec", label="multiply_cannon_multrec", y=37.13, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=1.909, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=2.584, 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=15.831, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="calculate_norms", label="calculate_norms", y=4.169, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=2.152, 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 0.005 0.005 103.082 103.082 lib_test 1 2.0 0.000 0.000 103.076 103.076 dbcsr_run_tests 3 3.0 0.002 0.002 103.076 103.076 test_multiplies_multiproc 3 4.0 0.001 0.001 81.348 81.348 dbcsr_redistribute 9 5.0 53.707 53.707 57.590 57.590 dbcsr_multiply_generic 9 5.0 0.001 0.001 21.686 21.686 dbcsr_make_random_matrix 9 4.0 15.670 15.670 21.643 21.643 multiply_cannon 9 6.0 0.003 0.003 14.695 14.695 multiply_cannon_loop 9 7.0 0.003 0.003 14.152 14.152 multiply_cannon_multrec 9 8.0 14.148 14.148 14.149 14.149 dbcsr_finalize 27 5.7 0.004 0.004 10.114 10.114 dbcsr_merge_all 18 6.5 3.550 3.550 9.356 9.356 tree_to_linear_d 9 7.0 3.648 3.648 3.648 3.648 mp_alltoall_d11v 27 6.0 3.545 3.545 3.545 3.545 dbcsr_data_release 975 7.6 2.495 2.495 2.495 2.495 make_m2s 18 6.0 0.001 0.001 2.243 2.243 make_images 18 7.0 0.745 0.745 2.169 2.169 dbcsr_data_copy_aa2 9 7.0 2.117 2.117 2.117 2.117 ------------------------------------------------------------------------------- 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 0.005 22.521 22.522 lib_test 1 2.0 0.000 0.001 22.493 22.512 dbcsr_run_tests 3 3.0 0.001 0.001 22.492 22.511 test_multiplies_multiproc 3 4.0 0.001 0.001 21.362 21.431 dbcsr_multiply_generic 9 5.0 0.001 0.001 19.658 19.762 multiply_cannon 9 6.0 0.002 0.002 17.538 17.855 multiply_cannon_loop 9 7.0 0.003 0.003 17.189 17.564 multiply_cannon_multrec 72 8.0 14.468 14.898 14.469 14.899 mp_waitall_1 576 9.2 3.074 3.627 3.074 3.627 multiply_cannon_metrocomm1 72 8.0 0.001 0.001 2.461 3.085 dbcsr_make_random_matrix 9 4.0 0.893 0.911 1.091 1.115 mp_sum_l 310 2.7 0.466 0.954 0.466 0.954 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.462 0.949 dbcsr_finalize 27 5.7 0.000 0.001 0.864 0.921 make_m2s 18 6.0 0.001 0.001 0.784 0.846 make_images 18 7.0 0.026 0.028 0.781 0.843 dbcsr_data_release 444 7.6 0.722 0.841 0.722 0.841 multiply_cannon_metrocomm3 72 8.0 0.000 0.000 0.252 0.775 dbcsr_merge_all 18 6.5 0.132 0.141 0.737 0.769 dbcsr_destroy 111 5.9 0.004 0.056 0.601 0.684 dbcsr_redistribute 9 5.0 0.336 0.376 0.555 0.575 dbcsr_data_copy_aa2 18 7.5 0.448 0.470 0.448 0.470 make_images_data 18 8.0 0.001 0.001 0.395 0.459 ------------------------------------------------------------------------------- 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=9.864000000000004, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_redistribute", label="dbcsr_redistribute", y=53.707, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=15.67, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=14.148, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="tree_to_linear_d", label="tree_to_linear_d", y=3.648, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.55, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_data_release", label="dbcsr_data_release", y=2.495, 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=2.4299999999999997, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_redistribute", label="dbcsr_redistribute", y=0.336, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=0.893, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=14.468, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="tree_to_linear_d", label="tree_to_linear_d", y=0.0, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_merge_all", label="dbcsr_merge_all", y=0.132, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_data_release", label="dbcsr_data_release", y=0.722, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=3.074, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=0.466, 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 0.053 0.053 159.418 159.418 qs_mol_dyn_low 1 2.0 0.005 0.005 157.265 157.265 velocity_verlet 5 3.0 0.005 0.005 127.417 127.417 qmmm_el_coupling 6 3.8 0.000 0.000 75.770 75.770 qmmm_elec_with_gaussian 6 4.8 0.204 0.204 75.765 75.765 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 74.632 74.632 qmmm_elec_gaussian_low_G 6 6.8 73.217 73.217 73.217 73.217 qs_forces 6 3.8 0.001 0.001 59.351 59.351 qs_energies 6 4.8 0.001 0.001 52.707 52.707 scf_env_do_scf 6 5.8 0.001 0.001 48.656 48.656 rebuild_ks_matrix 45 8.4 0.000 0.000 41.069 41.069 qs_ks_build_kohn_sham_matrix 45 9.4 0.008 0.008 41.069 41.069 scf_env_do_scf_inner_loop 39 6.8 0.004 0.004 40.520 40.520 qs_ks_update_qs_env 45 7.8 0.001 0.001 35.171 35.171 pw_transfer 966 11.9 0.074 0.074 24.477 24.477 fft_wrap_pw1pw2 801 13.0 0.009 0.009 24.170 24.170 fft_wrap_pw1pw2_150 507 14.3 2.414 2.414 23.631 23.631 qs_vxc_create 45 10.4 0.001 0.001 21.698 21.698 xc_vxc_pw_create 45 11.4 4.353 4.353 21.697 21.697 fist_calc_energy_force 6 3.8 0.002 0.002 13.036 13.036 force_nonbond 6 4.8 11.684 11.684 11.684 11.684 pw_scatter_s 429 15.4 11.491 11.491 11.491 11.491 xc_rho_set_and_dset_create 45 12.4 0.243 0.243 10.160 10.160 qs_rho_update_rho 45 7.9 0.000 0.000 10.038 10.038 calculate_rho_elec 45 8.9 0.913 0.913 10.038 10.038 fft3d_s 802 15.0 8.851 8.851 8.862 8.862 pw_integral_ab 2539 7.4 8.275 8.275 8.275 8.275 qmmm_forces 6 3.8 0.001 0.001 8.238 8.238 init_scf_loop 6 6.8 0.000 0.000 8.129 8.129 qmmm_forces_with_gaussian 6 4.8 0.150 0.150 7.692 7.692 qs_ks_ddapc 45 10.4 0.001 0.001 7.229 7.229 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 6.422 6.422 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.911 5.911 pw_poisson_solve 51 9.9 2.622 2.622 5.884 5.884 qmmm_forces_gaussian_low_G 6 6.8 5.341 5.341 5.341 5.341 density_rs2pw 45 9.9 0.003 0.003 4.836 4.836 cp_ddapc_apply_CD 45 11.4 0.007 0.007 4.485 4.485 sum_up_and_integrate 45 10.4 0.256 0.256 4.390 4.390 grid_collocate_task_list 45 9.9 4.289 4.289 4.289 4.289 integrate_v_rspace 45 11.4 0.013 0.013 4.134 4.134 ------------------------------------------------------------------------------- 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 0.033 0.036 76.933 76.934 qs_mol_dyn_low 1 2.0 0.005 0.006 75.334 75.428 qs_forces 6 3.8 0.001 0.001 54.909 54.910 qs_energies 6 4.8 0.001 0.001 52.337 52.337 scf_env_do_scf 6 5.8 0.000 0.001 50.965 50.965 scf_env_do_scf_inner_loop 113 6.2 0.003 0.011 48.923 48.924 rebuild_ks_matrix 119 8.1 0.000 0.001 35.136 35.153 qs_ks_build_kohn_sham_matrix 119 9.1 0.020 0.021 35.135 35.153 qs_ks_update_qs_env 119 7.3 0.001 0.001 33.029 33.046 velocity_verlet 5 3.0 0.002 0.003 31.692 31.697 pw_transfer 2446 11.8 0.237 0.250 21.840 22.106 fft_wrap_pw1pw2 2059 12.8 0.027 0.028 21.221 21.526 fft_wrap_pw1pw2_150 1321 14.0 1.745 1.940 20.445 20.757 qs_vxc_create 119 10.1 0.003 0.004 17.114 17.119 xc_vxc_pw_create 119 11.1 0.349 0.460 17.111 17.116 fft3d_ps 2059 14.8 9.514 10.659 16.084 16.439 qs_rho_update_rho 119 7.3 0.001 0.001 14.380 14.382 calculate_rho_elec 119 8.3 0.089 0.098 14.379 14.381 sum_up_and_integrate 119 10.1 0.068 0.074 13.375 13.445 integrate_v_rspace 119 11.1 0.004 0.005 13.307 13.374 qmmm_forces 6 3.8 0.002 0.002 11.266 11.267 qmmm_forces_with_gaussian 6 4.8 0.275 0.353 10.874 11.030 rs_pw_transfer 988 11.5 0.014 0.015 9.081 9.526 density_rs2pw 119 9.3 0.009 0.009 8.123 8.504 xc_rho_set_and_dset_create 119 12.1 0.459 0.519 8.144 8.500 qmmm_el_coupling 6 3.8 0.000 0.000 7.902 8.013 qmmm_elec_with_gaussian 6 4.8 0.266 0.368 7.900 8.010 potential_pw2rs 119 12.1 0.009 0.011 7.095 7.104 grid_collocate_task_list 119 9.3 5.961 6.368 5.961 6.368 grid_integrate_task_list 119 12.1 5.713 6.151 5.713 6.151 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 5.826 5.931 mp_alltoall_z22v 2059 16.8 4.247 5.810 4.247 5.810 qmmm_forces_gaussian_low_G 6 6.8 4.758 4.845 4.758 4.845 yz_to_x 964 15.3 0.872 1.125 3.134 4.130 qs_scf_new_mos 113 7.2 0.001 0.001 4.005 4.016 qs_scf_loop_do_ot 113 8.2 0.001 0.001 4.004 4.015 pw_restrict_s3 18 5.8 2.085 2.148 3.722 3.840 ot_scf_mini 113 9.2 0.002 0.002 3.825 3.834 dbcsr_multiply_generic 2588 12.3 0.102 0.118 3.647 3.808 mp_waitany 4028 12.8 2.979 3.673 2.979 3.673 rs_pw_transfer_RS2PW_150 125 11.2 1.412 1.506 3.194 3.639 x_to_yz 1095 16.3 1.410 1.648 3.394 3.625 rs_pw_transfer_PW2RS_150 125 13.9 1.737 1.827 3.571 3.617 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 3.386 3.477 qmmm_elec_with_gaussian:spline 6 5.8 0.000 0.000 3.057 3.167 pw_prolongate_s3 18 6.8 1.683 1.723 3.057 3.167 qs_ks_ddapc 119 10.1 0.003 0.003 2.417 2.570 qmmm_elec_gaussian_low_G 6 6.8 2.435 2.514 2.435 2.514 ot_mini 113 10.2 0.001 0.001 2.406 2.417 pw_integral_ab 2761 7.7 1.760 1.864 2.158 2.342 mp_sum_dm3 33 5.7 2.168 2.247 2.168 2.247 mp_waitall_1 188862 16.2 2.020 2.210 2.020 2.210 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 2.119 2.120 init_scf_loop 6 6.8 0.000 0.000 2.038 2.039 pw_gather_p 964 14.3 1.752 2.037 1.752 2.037 qs_ot_get_derivative 113 11.2 0.001 0.001 1.909 1.918 pw_scatter_p 1095 15.3 1.568 1.654 1.568 1.654 mp_sum_d 5820 12.2 1.184 1.643 1.184 1.643 ------------------------------------------------------------------------------- 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=36.27000000000001, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=73.217, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="force_nonbond", label="force_nonbond", y=11.684, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=11.491, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_s", label="fft3d_s", y=8.851, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="pw_integral_ab", label="pw_integral_ab", y=8.275, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=5.341, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=4.289, 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 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", 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=42.54500000000001, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=2.435, 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="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=1.76, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=4.758, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=5.961, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=9.514, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.247, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.713, yerr=0.0 Summary: Performance test took 58 minutes. Status: OK Uploading artifacts... done EndDate: 2022-01-20 20:21:25+00:00