<div dir="ltr"><div><div><div><div>Dear CP2K users,<br></div> I checked the output files and to be frank I have understood a very little about it . Last few lines of the output file says...<br><br>-------------------------------------------------------------------------------<br> ---- MULTIGRID INFO ----<br> -------------------------------------------------------------------------------<br> count for grid 1: 317951 cutoff [a.u.] 125.00<br> count for grid 2: 302978 cutoff [a.u.] 31.25<br> count for grid 3: 76551 cutoff [a.u.] 7.81<br> count for grid 4: 684 cutoff [a.u.] 1.95<br> total gridlevel count : 698164<br><br> -------------------------------------------------------------------------------<br> - -<br> - MESSAGE PASSING PERFORMANCE -<br> - -<br> -------------------------------------------------------------------------------<br><br> ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]<br> MP_Group 6 0.000<br> MP_Bcast 1834 0.213 5713507. 49195.17<br> MP_Allreduce 10132 130.663 142451. 11.05<br> MP_Sync 101392 0.269<br> MP_Alltoall 9590 652.514 46235404. 679.52<br> MP_SendRecv 15776 87.207 294912. 53.35<br> MP_ISendRecv 23730 0.566 4071645. 170706.96<br> MP_Wait 24093 402.879<br> MP_ISend 275 0.038 728596. 5272.74<br> MP_IRecv 264 0.001 746667. 197120.00<br> MP_Recv 76412 0.793 3234. 311.65<br> -------------------------------------------------------------------------------<br><br><br>-------------------------------------------------------------------------------<br> - -<br> - T I M I N G -<br> - -<br> ------------------------------------------------------------------------------- <br> SUBROUTINE CALLS ASD SELF TIME TOTAL TIME<br> AVERAGE MAXIMUM AVERAGE MAXIMUM<br> CP2K 1 1.0 1.346 1.804 9476.129 9476.130<br> qs_mol_dyn_low 1 2.0 0.095 0.314 9465.241 9465.854<br> qs_forces 11 3.9 0.027 0.040 8706.050 8706.055<br> qs_energies_scf 11 4.9 0.001 0.002 8569.698 8569.705<br> scf_env_do_scf 11 5.9 0.004 0.004 8453.922 8453.929<br> scf_env_do_scf_inner_loop 639 6.5 0.218 0.273 8289.159 8289.172<br> velocity_verlet 10 3.0 0.894 3.202 5147.091 5147.116<br> qs_ks_build_kohn_sham_matrix 650 8.5 12.649 13.425 4123.288 4123.607<br> qs_rho_update_rho 650 7.5 0.026 0.031 4077.287 4077.571<br> calculate_rho_elec 1300 8.5 592.558 649.730 4077.261 4077.552<br> qs_ks_update_qs_env 651 7.5 0.014 0.027 3995.187 3995.463<br> fft_wrap_pw1pw2 9590 11.0 0.464 0.476 3630.990 3654.319<br> fft_wrap_pw1pw2_130 3630 11.8 366.371 376.203 3397.033 3418.254<br> density_rs2pw 1300 9.5 0.135 0.159 3331.163 3383.539<br> fft3d_ps 9590 13.0 1685.880 1712.933 2797.864 2836.568<br> qs_vxc_create 650 9.5 0.047 0.054 1589.974 1590.199<br> sum_up_and_integrate 336 9.4 46.390 55.122 1355.401 1368.971<br> integrate_v_rspace 672 10.4 301.274 329.909 1309.006 1315.670<br> xc_rho_set_and_dset_create 650 11.5 202.175 205.516 1171.640 1217.797<br> potential_pw2rs 672 11.4 0.450 0.575 1007.402 1032.221<br> xc_vxc_pw_create 336 10.4 118.323 123.799 1030.731 1030.957<br> rs_pw_transfer 7954 11.1 0.263 0.272 886.089 941.457<br> qs_ks_ddapc 650 9.5 0.014 0.016 682.186 683.086<br> rs_pw_transfer_RS2PW_130 1311 11.5 529.773 582.666 529.773 582.666<br> x_to_yz 3696 14.5 561.963 566.914 561.963 566.914<br> yz_to_x 5894 13.7 549.928 566.657 549.928 566.657<br> xc_exc_calc 314 10.5 30.516 71.193 559.196 559.200<br> xc_functional_eval 1300 12.5 0.114 0.123 501.124 543.504<br> pw_nn_compose_r 7920 12.1 443.318 502.878 443.318 502.878<br> cp_dbcsr_multiply_d 18824 11.3 0.056 0.060 440.552 455.131<br> dbcsr_multiply_anytype 18824 13.3 6.863 8.968 438.921 453.471<br> qmmm_forces 11 3.9 5.057 7.224 418.833 418.835<br> qmmm_forces_with_gaussian 11 4.9 8.177 8.259 402.521 404.942<br> qs_scf_loop_do_ot 639 7.5 0.006 0.010 397.926 398.436<br> cp_ddapc_apply_CD 650 10.5 65.894 68.079 357.733 357.740<br> ot_scf_mini 639 8.5 0.129 0.142 357.246 357.589<br> qmmm_force_with_gaussian_low 11 5.9 0.000 0.000 345.037 345.171<br> lyp_lsd_eval 650 13.5 314.342 343.915 314.342 343.915<br> qmmm_forces_with_gaussian_LG 11 7.9 340.844 340.922 340.844 340.922<br> qmmm_forces_gaussian_low_R 11 6.9 0.000 0.000 340.844 340.922<br> dbcsr_mm_cannon_multiply 18824 14.3 10.537 23.151 264.680 278.647<br> qmmm_el_coupling 11 3.9 0.005 0.007 272.055 272.925<br> rs_pw_transfer_PW2RS_130 683 13.3 263.671 264.213 263.671 264.213<br> qmmm_elec_with_gaussian 11 4.9 10.833 11.870 259.977 262.493<br> pw_scatter_p 3696 13.5 250.884 255.081 250.884 255.081<br> pw_axpy 11933 9.6 219.576 219.933 219.576 219.933<br> fft_wrap_pw1pw2_40 1972 12.2 15.362 15.579 211.444 216.042<br> cp_dbcsr_mult_NS_NR 2831 11.3 0.015 0.017 202.511 214.845<br> pw_zero 12765 10.0 211.188 214.613 211.188 214.613<br> qmmm_elec_with_gaussian_low 11 5.9 0.000 0.000 203.561 204.576<br> pw_copy 5587 11.3 197.645 200.647 197.645 200.647<br> qmmm_elec_with_gaussian_LG 11 7.9 199.115 200.356 199.115 200.356<br> qmmm_elec_gaussian_low_R 11 6.9 0.000 0.000 199.115 200.356<br> pw_poisson_solve 661 9.4 115.353 117.174 200.327 200.345<br> pw_gather_p 5894 12.7 197.867 200.180 197.867 200.180<br> xb88_lsd_eval 650 13.5 186.668 199.483 186.668 199.483<br> ot_mini 639 9.5 0.017 0.022 198.207 198.562<br> -------------------------------------------------------------------------------<br><br> **** **** ****** ** PROGRAM ENDED AT 2014-10-30 00:27:35.638<br> ***** ** *** *** ** PROGRAM RAN ON user<br> ** **** ****** PROGRAM RAN BY user<br> ***** ** ** ** ** PROGRAM PROCESS ID 16608<br> **** ** ******* ** PROGRAM STOPPED IN /home/user/cp2k_run/cp2k_input/for_co<br> 2_HCA<br><br></div>Any idea ? And one more added question to it........... Where can I find the file formats of the cp2k output files?<br></div> Regards<br></div> Tanmoy <br><div><div><div><div><br></div></div></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Oct 29, 2014 at 3:37 PM, Tanmoy Paul <span dir="ltr"><<a href="mailto:tanmo...@gmail.com" target="_blank">tanmo...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Thanks Samuel and Juerg for your inputs . <br></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Oct 29, 2014 at 3:32 PM, <span dir="ltr"><<a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi<br> <br> yes, check the timing information at the end of a short run.<br> This will give some information on possible problems.<br> <br> You should also change the EWALD method from PME to SPME.<br> <br> regards<br> <br> Juerg<br> --------------------------------------------------------------<br> Juerg Hutter Phone : ++41 44 635 4491<br> Institut für Chemie C FAX : ++41 44 635 6838<br> Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a><br> Winterthurerstrasse 190<br> CH-8057 Zürich, Switzerland<br> ---------------------------------------------------------------<br> <br> -----<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> wrote: -----<br> To: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br> From: Samuel Andermatt<br> Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br> Date: 10/29/2014 10:45AM<br> Subject: [CP2K:5788] Re: CP2K running slow<br> <div><div><br> Sadly I do not know what exactly the reason for the performance issue is. An additional method to figure out the problem would be to make a short run and at the end of the output you will see the timings. It will give some information about the performance bottlenecks.<br> <br> --<br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> <br> <br> --<br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> </div></div></blockquote></div><br></div> </div></div></blockquote></div><br></div>