CP2K| version string: CP2K version 2023.2 (Development Version) CP2K| source code revision number: git:15ad1db CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi_f08 scalapack cosma x CP2K| smm spglib sirius libvori libbqb libvdwxc GLOBAL| Total number of message passing processes 48 GLOBAL| Number of threads for this process 1 GLOBAL| CPU model name AMD EPYC 7401 24-Core Processor MD| *************************************************************************** MD| Step number 10 MD| Time [fs] 5.000000 MD| Conserved quantity [hartree] -0.110101136939E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 19.175876 24.825771 MD| Energy drift per atom [K] -0.129279868774E+01 -0.441960124962E+00 MD| Potential energy [hartree] -0.110128217795E+04 -0.110126151501E+04 MD| Kinetic energy [hartree] 0.270808556930E+00 0.250657908968E+00 MD| Temperature [K] 298.479849 276.270202 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 295 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.035 248.509 248.533 qs_mol_dyn_low 1 2.0 0.004 0.006 248.264 248.288 qs_forces 11 3.9 0.002 0.002 248.208 248.232 qs_energies 11 4.9 0.001 0.001 226.614 226.635 scf_env_do_scf 11 5.9 0.000 0.002 216.095 216.116 scf_env_do_scf_inner_loop 106 6.8 0.003 0.008 197.841 197.861 velocity_verlet 10 3.0 0.001 0.002 197.710 197.730 rebuild_ks_matrix 117 8.5 0.000 0.001 149.937 150.138 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.026 149.937 150.138 qs_ks_update_qs_env 119 7.8 0.001 0.002 129.715 129.897 sum_up_and_integrate 117 10.5 0.246 0.300 88.342 88.373 integrate_v_rspace 234 11.5 0.009 0.011 88.096 88.161 qs_rho_update_rho_low 117 7.9 0.001 0.002 82.960 82.991 calculate_rho_elec 234 8.9 0.219 0.245 82.959 82.989 grid_integrate_task_list 234 12.5 64.781 67.099 64.781 67.099 grid_collocate_task_list 234 9.9 57.123 58.477 57.123 58.477 pw_transfer 3287 12.5 0.389 0.462 54.419 57.003 fft_wrap_pw1pw2 3053 13.6 0.052 0.057 53.609 56.225 qs_vxc_create 117 10.5 0.003 0.004 54.738 54.939 xc_vxc_pw_create 117 11.5 0.339 0.440 54.735 54.936 fft_wrap_pw1pw2_400 1649 14.9 9.733 10.332 50.474 53.044 fft3d_ps 3053 15.6 18.660 20.539 35.075 38.116 xc_rho_set_and_dset_create 117 12.5 0.362 0.465 35.210 38.051 xc_pw_derive 702 13.5 0.013 0.014 26.314 29.454 density_rs2pw 234 9.9 0.016 0.018 24.802 26.421 xc_functional_eval 234 13.5 0.003 0.004 22.784 25.560 libxc_lda_eval 234 14.5 22.775 25.551 22.781 25.557 xc_pw_divergence 117 12.5 0.008 0.010 18.617 21.497 potential_pw2rs 234 12.5 0.026 0.028 20.300 20.367 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 20.266 20.284 init_scf_loop 13 6.8 0.000 0.000 18.236 18.238 mp_alltoall_z22v 3053 17.6 11.155 16.315 11.155 16.315 yz_to_x 1298 16.3 2.809 3.372 10.005 13.881 dbcsr_multiply_generic 2100 12.6 0.084 0.091 11.081 11.452 transfer_pw2rs 947 13.5 0.022 0.029 11.393 11.422 transfer_rs2pw 947 10.9 0.024 0.032 9.410 10.712 qs_scf_new_mos 106 7.8 0.001 0.001 8.850 9.058 qs_scf_loop_do_ot 106 8.8 0.001 0.001 8.850 9.057 init_scf_run 11 5.9 0.000 0.001 8.990 8.990 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.989 8.990 multiply_cannon 2100 13.6 0.168 0.205 7.847 8.792 mp_waitany 21076 14.1 6.976 8.702 6.976 8.702 ot_scf_mini 106 9.8 0.002 0.003 8.287 8.457 wfi_extrapolate 11 7.9 0.001 0.001 8.176 8.177 multiply_cannon_loop 2100 14.6 0.121 0.136 7.193 8.151 mp_waitall_1 193828 16.5 6.071 7.865 6.071 7.865 x_to_yz 1287 17.0 2.172 2.591 6.081 6.714 transfer_rs2pw_400 245 11.8 2.018 2.410 5.240 6.640 transfer_pw2rs_400 245 14.3 3.113 3.223 6.056 6.232 mp_alltoall_d11v 2347 13.5 3.255 6.047 3.255 6.047 rs_gather_matrices 234 12.5 0.077 0.086 2.976 5.759 multiply_cannon_metrocomm3 25200 15.6 0.058 0.065 3.915 5.550 ot_mini 106 10.8 0.001 0.001 5.040 5.230 pw_gather_p 1532 15.1 4.683 4.962 4.683 4.962 pw_scatter_p 1521 16.1 3.732 3.975 3.732 3.975 qs_ot_get_derivative 106 11.8 0.001 0.001 3.259 3.426 multiply_cannon_multrec 25200 15.6 2.161 3.301 2.171 3.311 transfer_pw2rs_140 234 14.5 1.279 1.371 3.086 3.229 fft_wrap_pw1pw2_140 468 14.2 0.277 0.323 2.239 2.576 mp_sum_d 3889 11.5 1.392 2.304 1.392 2.304 transfer_rs2pw_140 234 11.9 1.035 1.116 2.178 2.274 pw_derive 702 14.5 2.133 2.199 2.133 2.199 multiply_cannon_metrocomm4 23100 15.6 0.057 0.061 0.817 2.183 mp_irecv_dv 65990 16.0 0.777 2.131 0.777 2.131 make_m2s 4200 13.6 0.056 0.059 1.991 2.091 prepare_preconditioner 13 7.8 0.000 0.000 2.021 2.047 make_preconditioner 13 8.8 0.000 0.000 2.021 2.047 transfer_pw2rs_50 234 14.5 0.411 0.472 1.728 1.881 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 1.633 1.840 apply_single 119 13.8 0.000 0.000 1.633 1.840 pw_copy 1872 13.4 1.735 1.837 1.735 1.837 qs_ot_get_derivative_taylor 89 12.9 0.002 0.002 1.634 1.775 make_images 4200 14.6 0.120 0.134 1.599 1.755 ot_diis_step 106 11.8 0.005 0.005 1.745 1.745 mp_sendrecv_dv 21996 12.9 1.599 1.655 1.599 1.655 mp_sum_l 10276 13.2 0.815 1.497 0.815 1.497 transfer_rs2pw_50 234 11.9 0.275 0.321 1.446 1.474 pw_axpy 1521 11.7 1.400 1.461 1.400 1.461 rs_grid_zero 490 15.3 1.388 1.420 1.388 1.420 qs_ot_get_p 119 10.6 0.001 0.001 1.161 1.412 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 1.330 1.330 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.185 1.285 pw_poisson_solve 117 10.5 0.230 0.251 1.164 1.165 make_full_single_inverse 13 9.8 0.001 0.001 1.084 1.110 make_full_inverse_cholesky 13 9.8 0.000 0.000 0.893 0.904 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.776 0.812 cp_dbcsr_sm_fm_multiply 45 9.4 0.001 0.001 0.788 0.792 fft_wrap_pw1pw2_50 468 14.2 0.045 0.055 0.588 0.763 make_images_sizes 4200 15.6 0.004 0.004 0.473 0.743 make_images_data 4200 15.6 0.041 0.050 0.630 0.741 mp_alltoall_i44 4200 16.6 0.469 0.739 0.469 0.739 qs_ot_get_orbitals 106 10.8 0.000 0.000 0.685 0.708 mp_irecv_dm3 5748 14.1 0.336 0.688 0.336 0.688 calculate_rho_core 11 7.9 0.051 0.058 0.647 0.681 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 0.603 0.680 calculate_dm_sparse 117 9.7 0.000 0.001 0.627 0.673 build_core_ppl_forces 11 5.9 0.547 0.631 0.547 0.631 hybrid_alltoall_any 4338 16.5 0.043 0.088 0.513 0.618 dbcsr_dot_sd 1134 12.2 0.036 0.044 0.330 0.598 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 0.512 0.573 pw_zero 702 12.6 0.517 0.564 0.517 0.564 transfer_rs2pw_20 234 11.9 0.093 0.100 0.522 0.541 mp_isendrecv_dv 21996 15.5 0.318 0.523 0.318 0.523 transfer_pw2rs_20 234 14.5 0.090 0.108 0.501 0.515 pw_integral_ab 117 11.5 0.395 0.415 0.474 0.508 mp_allgather_i34 2100 14.6 0.282 0.501 0.282 0.501 dbcsr_sym_m_v_mult 1206 12.5 0.016 0.021 0.458 0.463 arnoldi_generalized_ev 13 10.8 0.000 0.000 0.452 0.456 qs_ot_get_derivative_diag 17 12.0 0.000 0.000 0.424 0.454 cp_fm_cholesky_invert 13 10.8 0.422 0.427 0.422 0.427 parallel_gemm_fm 95 8.9 0.000 0.000 0.411 0.417 parallel_gemm_fm_cosma 95 9.9 0.411 0.417 0.411 0.417 gev_build_subspace 22 11.5 0.003 0.008 0.413 0.414 copy_dbcsr_to_fm 138 10.8 0.002 0.003 0.303 0.393 dbcsr_make_images_dense 3508 14.9 0.033 0.034 0.288 0.388 cp_fm_cholesky_decompose 26 10.6 0.379 0.382 0.379 0.382 dbcsr_make_dense_low 8616 15.8 0.037 0.040 0.259 0.377 qs_ot_p2m_diag 19 11.0 0.003 0.004 0.367 0.370 build_kinetic_matrix_low 22 6.9 0.329 0.363 0.332 0.366 mp_alltoall_i22 619 13.6 0.195 0.363 0.195 0.363 build_overlap_matrix_low 22 6.9 0.317 0.352 0.320 0.356 make_basis_sm 13 9.4 0.000 0.001 0.352 0.355 dbcsr_complete_redistribute 312 11.8 0.064 0.076 0.315 0.344 rs_scatter_matrices 256 9.9 0.084 0.113 0.309 0.334 make_dense_data 8616 16.8 0.180 0.287 0.204 0.321 make_images_pack 4200 15.6 0.201 0.310 0.210 0.320 integrate_v_core_rspace 11 7.9 0.040 0.047 0.306 0.318 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.304 0.304 pw_scale 468 12.0 0.244 0.297 0.244 0.297 fft_wrap_pw1pw2_20 468 14.2 0.012 0.014 0.256 0.285 build_core_ppl 11 7.9 0.244 0.280 0.244 0.280 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.276 0.277 reorthogonalize_vectors 10 9.0 0.000 0.000 0.269 0.272 cp_fm_redistribute_end 19 14.0 0.135 0.261 0.137 0.263 -------------------------------------------------------------------------------