<div dir="ltr">Dear all, thank you so much for your help!! The problem was related with the hard drive access (we don't know what exactly yet), but when I use an other independent storage system calculations went fast again. And this is consistent with the fact that writing routines (such as write_mo_set_to_restart, write_mo_set_low, md_output, md_write_output,write_trajectory,cp_fm_write_unformatted) moved up to the more time consuming routines in the buggy storage system. Here I'm posting the Timing tables for both storage systems for future reference: Good Storage System: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.010 599.391 599.392 qs_mol_dyn_low 1 2.0 0.180 0.197 599.034 599.034 velocity_verlet 9000 3.0 0.662 1.528 595.269 596.953 qs_forces 9001 4.0 0.717 0.742 567.994 567.997 qs_energies 9001 5.0 0.246 0.261 551.228 551.289 scf_env_do_scf 9001 6.0 0.239 1.819 424.181 424.284 dbcsr_multiply_generic 505522 12.2 14.745 15.233 307.841 311.138 scf_env_do_scf_inner_loop 27090 7.0 0.619 2.523 288.842 291.719 qs_scf_new_mos 27090 8.0 0.085 0.088 250.800 251.407 qs_scf_loop_do_ot 27090 9.0 0.082 0.086 250.715 251.323 ot_scf_mini 27090 10.0 0.508 0.548 231.762 232.060 ot_mini 27090 11.0 0.086 0.089 157.113 157.814 qs_ot_get_derivative 27090 12.0 0.182 0.188 134.510 134.850 make_m2s 1011044 13.2 9.277 9.474 124.272 127.361 init_scf_loop 9001 7.0 0.106 0.114 126.428 126.742 multiply_cannon 505522 13.2 33.604 35.248 106.197 114.395 prepare_preconditioner 9001 8.0 0.014 0.018 95.925 96.168 make_preconditioner 9001 9.0 0.035 0.040 95.911 96.154 make_images 1011044 14.2 16.678 17.593 91.118 93.597 init_scf_run 9001 6.0 0.197 1.708 92.415 92.532 scf_env_initial_rho_setup 9001 7.0 0.100 0.693 92.201 92.422 wfi_extrapolate 9001 8.0 0.519 3.147 90.370 90.544 make_full_single_inverse 9001 10.0 0.306 0.327 86.393 86.653 copy_dbcsr_to_fm 108031 10.3 1.141 1.179 67.756 69.861 dbcsr_complete_redistribute 234064 11.5 7.835 8.949 60.482 61.557 cp_dbcsr_sm_fm_multiply 44993 9.4 0.551 0.579 60.769 61.297 qs_ot_get_derivative_taylor 27061 13.0 0.243 0.251 56.202 56.424 dbcsr_sym_m_v_mult 526492 13.0 7.007 7.334 46.943 48.687 arnoldi_generalized_ev 9001 11.0 0.102 0.106 41.654 41.718 dbcsr_create_new 7243687 14.2 23.194 24.523 38.770 41.294 gev_build_subspace 9004 12.0 0.939 1.071 36.235 36.296 mp_sum_dv 2375242 14.2 32.523 35.477 32.523 35.477 qs_ot_get_orbitals 27090 11.0 0.079 0.084 33.879 34.692 qs_ot_get_p 36091 10.5 0.121 0.131 32.562 33.987 make_images_sizes 1011044 15.2 0.953 1.005 22.001 28.224 qs_energies_compute_matrix_w 9001 6.0 0.027 0.032 26.787 27.449 calculate_w_matrix_ot 9001 7.0 0.168 0.186 26.760 27.422 mp_alltoall_i44 1011044 16.2 21.048 27.300 21.048 27.300 calculate_dm_sparse 36091 9.7 0.083 0.085 26.464 26.954 mp_sum_l 2239277 13.4 19.550 26.234 19.550 26.234 lnhc_particles 18000 4.0 0.065 0.070 24.401 26.060 arnoldi_normal_ev 45092 12.2 0.520 0.560 24.467 25.905 md_output 9000 3.0 0.017 0.018 2.420 25.679 md_write_output 9001 4.0 1.457 20.026 2.306 25.562 cp_dbcsr_sm_fm_multiply_core 44993 10.4 0.071 0.076 24.407 24.951 write_mo_set_to_restart 27090 8.0 1.214 14.124 23.238 24.266 apply_preconditioner_dbcsr 36091 13.0 0.035 0.036 23.291 24.072 apply_single 36091 14.0 0.055 0.057 23.256 24.037 make_images_data 1011044 15.2 7.650 9.213 20.594 23.868 rebuild_ks_matrix 36091 8.3 0.053 0.057 22.631 23.781 build_dftb_ks_matrix 36091 9.3 0.398 0.422 22.578 23.724 mp_alltoall_i22 378244 12.8 18.876 22.998 18.876 22.998 cp_gemm 98983 9.0 0.187 0.204 22.533 22.794 cp_gemm_fm_gemm 98983 10.0 0.140 0.151 22.346 22.605 cp_fm_gemm 98983 11.0 22.205 22.467 22.205 22.467 ot_diis_step 27090 12.0 0.342 0.361 21.376 21.392 dbcsr_make_images_dense 686684 14.8 3.822 3.920 17.689 21.195 qs_ks_update_qs_env 36091 8.0 0.101 0.110 20.180 21.189 copy_fm_to_dbcsr 126033 10.6 0.480 0.549 19.511 20.863 mp_cart_sub 216064 12.3 20.309 20.673 20.309 20.673 dbcsr_destroy 7044966 13.4 9.291 9.530 18.801 19.943 dbcsr_finalize 1560240 11.7 3.739 4.104 14.191 17.207 cp_dbcsr_plus_fm_fm_t_native 18002 9.0 0.155 0.160 16.363 16.463 dbcsr_make_dense_low 966932 15.6 5.003 5.079 11.784 16.345 build_subspace 45094 13.2 0.708 0.736 15.222 15.988 dbcsr_desymmetrize_deep 108031 11.3 1.674 1.849 14.476 15.858 write_mo_set_low 9002 9.0 0.112 1.543 15.093 15.822 cp_fm_write_unformatted 9002 10.0 14.974 15.786 14.981 15.806 ot_scf_init 9001 8.0 0.685 0.725 15.140 15.324 mp_waitall_1 ******* 15.9 12.860 15.123 12.860 15.123 reorthogonalize_vectors 9000 9.0 0.032 0.034 14.343 14.431 make_basis_sm 9001 10.0 0.096 0.102 14.314 14.405 mp_sum_d 791629 12.9 10.590 14.017 10.590 14.017 dbcsr_iterator_start 9891703 15.1 9.641 10.815 11.803 13.413 hybrid_alltoall_any 1119075 15.8 7.316 7.963 10.994 12.837 dbcsr_data_new ******* 14.9 9.573 10.182 11.426 12.351 dbcsr_copy 1801293 13.1 3.838 4.091 11.071 12.048 ------------------------------------------------------------------------------- Buggy Storage System: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.171 0.278 3945.748 3945.750 qs_mol_dyn_low 1 2.0 0.176 0.193 3944.466 3944.660 velocity_verlet 9000 3.0 0.643 1.489 3847.823 3915.148 qs_forces 9001 4.0 0.708 0.746 2837.016 2837.022 qs_energies 9001 5.0 0.252 0.293 2820.446 2820.485 scf_env_do_scf 9001 6.0 0.245 1.859 2694.366 2694.470 scf_env_do_scf_inner_loop 27090 7.0 0.606 2.484 2369.243 2563.300 write_mo_set_to_restart 27090 8.0 130.929 2089.698 2097.267 2289.501 write_mo_set_low 9002 9.0 11.970 191.268 1959.546 2077.260 cp_fm_write_unformatted 9002 10.0 1947.569 2077.236 1947.576 2077.244 mp_sum_dv 2375242 14.2 1016.794 1085.434 1016.794 1085.434 lnhc_particles 18000 4.0 0.065 0.071 1008.591 1075.896 md_output 9000 3.0 0.016 0.018 68.228 1075.670 md_write_output 9001 4.0 31.858 506.433 67.925 1075.564 write_trajectory 36004 5.0 24.029 378.166 35.957 569.013 dbcsr_multiply_generic 505522 12.2 14.565 14.965 303.194 305.824 copy_dbcsr_to_fm 108031 10.3 1.127 1.162 257.968 272.739 qs_scf_new_mos 27090 8.0 0.083 0.088 246.784 247.397 qs_scf_loop_do_ot 27090 9.0 0.080 0.081 246.701 247.313 ot_scf_mini 27090 10.0 0.499 0.541 228.128 228.478 mp_alltoall_i22 378244 12.8 209.931 226.475 209.931 226.475 dbcsr_desymmetrize_deep 108031 11.3 1.656 1.869 205.455 219.499 write_particle_coordinates 9001 6.0 11.928 190.847 11.928 190.847 ot_mini 27090 11.0 0.084 0.089 154.636 155.248 qs_ot_get_derivative 27090 12.0 0.179 0.183 132.444 132.776 make_m2s 1011044 13.2 9.192 9.398 122.520 125.393 init_scf_loop 9001 7.0 0.102 0.110 124.960 125.277 multiply_cannon 505522 13.2 33.331 34.305 104.941 111.596 prepare_preconditioner 9001 8.0 0.014 0.016 94.714 94.953 make_preconditioner 9001 9.0 0.040 0.048 94.700 94.939 make_images 1011044 14.2 16.528 17.560 89.723 92.051 init_scf_run 9001 6.0 0.197 1.733 91.409 91.521 scf_env_initial_rho_setup 9001 7.0 0.098 0.688 91.195 91.412 wfi_extrapolate 9001 8.0 0.519 3.144 89.359 89.509 make_full_single_inverse 9001 10.0 0.312 0.352 85.202 85.482 ------------------------------------------------------------------------------- Best regards, Alejandro. </div>