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https://github.com/cp2k/cp2k.git
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141 lines
11 KiB
Text
141 lines
11 KiB
Text
CP2K| version string: CP2K version 2023.2 (Development Version)
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CP2K| source code revision number: git:15ad1db
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CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi_f08 scalapack cosma x
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CP2K| smm spglib sirius libvori libbqb libvdwxc
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GLOBAL| Total number of message passing processes 48
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GLOBAL| Number of threads for this process 1
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GLOBAL| CPU model name AMD EPYC 7401 24-Core Processor
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HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 349
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HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 3831517656
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HFX_MEM_INFO| Number of sph. ERI's calculated: 1313217004
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HFX_MEM_INFO| Number of sph. ERI's stored in-core: 1298991352
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HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
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HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
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HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 2217
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HFX_MEM_INFO| Whereof max-vals [MiB]: 194
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HFX_MEM_INFO| Total compression factor ERI's RAM: 4.47
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HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
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HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
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HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 4
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HFX_MEM_INFO| Size of buffers [MiB]: 3
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HFX_MEM_INFO| Number of periodic image cells considered: 27
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HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 349
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MD| ***************************************************************************
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MD| Step number 10
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MD| Time [fs] 5.000000
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MD| Conserved quantity [hartree] -0.110123863493E+04
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MD| ---------------------------------------------------------------------------
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MD| Instantaneous Averages
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MD| CPU time per MD step [s] 91.364253 130.573164
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MD| Energy drift per atom [K] -0.138320451453E+01 -0.572168334182E+00
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MD| Potential energy [hartree] -0.110151044271E+04 -0.110148923645E+04
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MD| Kinetic energy [hartree] 0.271807777884E+00 0.251089492272E+00
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MD| Temperature [K] 299.581171 276.745885
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MD| ***************************************************************************
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MD| Estimated peak process memory after this step [MiB] 350
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-------------------------------------------------------------------------------
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- -
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- T I M I N G -
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- -
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-------------------------------------------------------------------------------
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SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
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MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
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CP2K 1 1.0 0.011 0.031 1306.096 1306.177
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qs_mol_dyn_low 1 2.0 0.005 0.005 1305.737 1305.818
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qs_forces 11 3.9 0.002 0.002 1305.679 1305.760
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rebuild_ks_matrix 115 8.5 0.000 0.001 1257.918 1257.983
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qs_ks_build_kohn_sham_matrix 115 9.5 0.025 0.029 1257.918 1257.983
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hfx_ks_matrix 115 10.5 0.006 0.006 1164.668 1164.740
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qs_energies 11 4.9 0.001 0.001 1130.980 1131.048
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scf_env_do_scf 11 5.9 0.001 0.002 1125.267 1125.336
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qs_ks_update_qs_env 117 7.8 0.002 0.002 1085.045 1085.113
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integrate_four_center 115 11.5 0.190 0.558 1082.420 1082.487
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integrate_four_center_main 115 12.5 0.072 0.078 1033.483 1053.688
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integrate_four_center_bin 7360 13.5 1033.411 1053.615 1033.411 1053.615
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velocity_verlet 10 3.0 0.002 0.002 1004.733 1004.796
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scf_env_do_scf_inner_loop 104 6.8 0.003 0.008 790.874 790.923
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init_scf_loop 13 6.8 0.000 0.001 334.374 334.395
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qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 172.912 172.927
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derivatives_four_center 11 8.9 0.009 0.390 82.190 82.195
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derivatives_four_center_main 11 9.9 0.015 0.016 72.142 72.147
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derivatives_four_center_bin 727 10.9 70.036 71.221 70.036 71.221
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mp_sync 706 13.3 34.058 53.657 34.058 53.657
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calculate_rho_elec 230 10.2 0.075 0.096 45.346 45.373
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sum_up_and_integrate 115 10.5 0.067 0.087 44.739 44.747
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integrate_v_rspace 230 11.5 0.007 0.008 44.655 44.670
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grid_collocate_task_list 230 11.2 33.703 34.709 33.703 34.709
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grid_integrate_task_list 230 12.5 31.455 33.860 31.455 33.860
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qs_rho_update_rho_low 115 7.9 0.001 0.001 32.317 32.344
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pw_transfer 4036 13.3 0.383 0.452 23.488 23.869
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fft_wrap_pw1pw2 3806 14.4 0.052 0.059 23.037 23.374
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hfx_load_balance 2 11.5 0.003 0.003 22.014 22.016
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fft_wrap_pw1pw2_200 2426 15.7 3.297 4.009 21.633 22.009
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qs_vxc_create 230 10.5 0.006 0.007 21.691 21.693
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xc_vxc_pw_create 230 11.5 0.180 0.242 21.685 21.687
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fft3d_ps 3806 16.4 7.795 9.263 16.540 17.422
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admm_mo_calc_rho_aux 115 10.5 0.002 0.002 15.406 15.475
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xc_pw_derive 1380 13.5 0.014 0.016 14.459 14.722
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xc_rho_set_and_dset_create 230 12.5 0.196 0.253 11.238 12.668
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integrate_four_center_load 115 12.5 0.001 0.001 12.607 12.611
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density_rs2pw 230 11.2 0.013 0.015 11.125 12.010
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dbcsr_multiply_generic 2192 12.6 0.094 0.100 11.016 11.610
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hfx_load_balance_bin 2 12.5 10.656 11.002 10.656 11.002
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hfx_load_balance_count 2 12.5 10.657 10.999 10.657 10.999
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potential_pw2rs 230 12.5 0.015 0.016 10.230 10.256
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xc_pw_divergence 230 12.5 0.007 0.008 9.898 10.133
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mp_waitall_1 223595 16.4 7.746 9.779 7.746 9.779
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derivatives_four_center_load 11 9.9 0.000 0.000 9.451 9.454
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multiply_cannon 2192 13.6 0.183 0.226 7.886 8.864
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qs_scf_new_mos 104 7.8 0.001 0.001 8.616 8.661
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qs_scf_loop_do_ot 104 8.8 0.001 0.001 8.615 8.660
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multiply_cannon_loop 2192 14.6 0.128 0.139 7.218 8.223
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mp_alltoall_z22v 3806 18.4 7.266 8.189 7.266 8.189
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ot_scf_mini 104 9.8 0.002 0.003 8.060 8.082
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parallel_gemm_fm 884 12.0 0.003 0.003 7.712 7.819
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parallel_gemm_fm_cosma 884 13.0 7.710 7.817 7.710 7.817
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transfer_pw2rs 931 13.5 0.013 0.018 7.504 7.508
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transfer_rs2pw 931 12.2 0.018 0.024 6.625 7.470
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admm_mo_merge_ks_matrix 115 10.5 0.001 0.001 6.655 6.660
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merge_ks_matrix_none 115 11.5 0.010 0.011 6.654 6.659
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yz_to_x 1621 17.3 0.602 1.049 5.020 5.540
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multiply_cannon_metrocomm3 26304 15.6 0.059 0.067 3.882 5.530
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xc_functional_eval 345 13.5 1.114 1.436 4.201 5.435
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ot_mini 104 10.8 0.001 0.001 4.820 4.825
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mp_waitany 26992 14.7 3.532 4.622 3.532 4.622
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mp_alltoall_d11v 7109 14.1 3.671 4.600 3.671 4.600
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init_scf_run 11 5.9 0.000 0.001 4.333 4.333
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scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.332 4.333
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transfer_rs2pw_200 241 13.0 0.811 1.040 3.273 4.168
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pbe_lda_eval 115 14.5 3.087 4.005 3.087 4.005
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wfi_extrapolate 11 7.9 0.001 0.001 3.945 3.945
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rs_gather_matrices 230 12.5 0.055 0.062 2.943 3.865
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x_to_yz 1725 17.5 0.648 1.053 3.474 3.739
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transfer_pw2rs_200 241 14.3 1.558 1.656 3.557 3.602
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multiply_cannon_multrec 26304 15.6 2.186 3.339 2.197 3.350
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mp_sum_lv 61 6.0 2.091 3.272 2.091 3.272
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qs_ot_get_derivative 104 11.8 0.001 0.001 3.060 3.082
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transfer_pw2rs_70 230 14.5 0.908 1.045 2.654 2.715
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mp_sendrecv_dv 32430 14.2 2.396 2.572 2.396 2.572
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pw_gather_p 1851 16.2 1.840 2.312 1.840 2.312
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mp_sum_l 10749 13.3 1.334 2.166 1.334 2.166
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transfer_rs2pw_70 230 13.2 0.760 0.872 2.098 2.163
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make_m2s 4384 13.6 0.059 0.062 2.013 2.140
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multiply_cannon_metrocomm4 24112 15.6 0.058 0.063 0.834 2.118
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prepare_preconditioner 13 7.8 0.000 0.000 2.053 2.054
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make_preconditioner 13 8.8 0.000 0.000 2.053 2.054
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mp_irecv_dv 75995 16.0 0.786 2.052 0.786 2.052
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copy_dbcsr_to_fm 631 11.6 0.012 0.016 1.596 1.965
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apply_preconditioner_dbcsr 117 12.8 0.000 0.000 1.628 1.835
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apply_single 117 13.8 0.000 0.000 1.628 1.834
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make_images 4384 14.6 0.125 0.138 1.597 1.765
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ot_diis_step 104 11.8 0.005 0.005 1.727 1.727
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build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.603 1.724
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dbcsr_complete_redistribute 1402 12.8 0.393 0.436 1.578 1.636
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mp_isendrecv_dv 43757 15.0 0.815 1.624 0.815 1.624
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qs_ot_get_derivative_taylor 87 12.9 0.002 0.002 1.482 1.501
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mp_sum_d 4613 11.9 1.022 1.486 1.022 1.486
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qs_ot_get_p 117 10.6 0.001 0.001 1.171 1.426
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-------------------------------------------------------------------------------
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