[CP2K:5789] Re: CP2K running slow
Tanmoy Paul
tanmo... at gmail.com
Thu Oct 30 05:30:18 UTC 2014
Dear CP2K users,
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...
-------------------------------------------------------------------------------
---- MULTIGRID INFO
----
-------------------------------------------------------------------------------
count for grid 1: 317951 cutoff [a.u.]
125.00
count for grid 2: 302978 cutoff [a.u.]
31.25
count for grid 3: 76551 cutoff [a.u.]
7.81
count for grid 4: 684 cutoff [a.u.]
1.95
total gridlevel count : 698164
-------------------------------------------------------------------------------
-
-
- MESSAGE PASSING
PERFORMANCE -
-
-
-------------------------------------------------------------------------------
ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE
[MB/s]
MP_Group 6 0.000
MP_Bcast 1834 0.213 5713507.
49195.17
MP_Allreduce 10132 130.663 142451.
11.05
MP_Sync 101392 0.269
MP_Alltoall 9590 652.514 46235404.
679.52
MP_SendRecv 15776 87.207 294912.
53.35
MP_ISendRecv 23730 0.566 4071645.
170706.96
MP_Wait 24093 402.879
MP_ISend 275 0.038 728596.
5272.74
MP_IRecv 264 0.001 746667.
197120.00
MP_Recv 76412 0.793 3234.
311.65
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
-
-
- T I M I N
G -
-
-
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF
TIME TOTAL TIME
AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 1.346
1.804 9476.129 9476.130
qs_mol_dyn_low 1 2.0
0.095 0.314 9465.241 9465.854
qs_forces 11 3.9 0.027
0.040 8706.050 8706.055
qs_energies_scf 11 4.9 0.001
0.002 8569.698 8569.705
scf_env_do_scf 11 5.9
0.004 0.004 8453.922 8453.929
scf_env_do_scf_inner_loop 639 6.5 0.218
0.273 8289.159 8289.172
velocity_verlet 10 3.0
0.894 3.202 5147.091 5147.116
qs_ks_build_kohn_sham_matrix 650 8.5 12.649 13.425
4123.288 4123.607
qs_rho_update_rho 650 7.5
0.026 0.031 4077.287 4077.571
calculate_rho_elec 1300 8.5 592.558
649.730 4077.261 4077.552
qs_ks_update_qs_env 651 7.5 0.014
0.027 3995.187 3995.463
fft_wrap_pw1pw2 9590 11.0 0.464
0.476 3630.990 3654.319
fft_wrap_pw1pw2_130 3630 11.8 366.371
376.203 3397.033 3418.254
density_rs2pw 1300 9.5 0.135
0.159 3331.163 3383.539
fft3d_ps 9590 13.0 1685.880
1712.933 2797.864 2836.568
qs_vxc_create 650 9.5
0.047 0.054 1589.974 1590.199
sum_up_and_integrate 336 9.4 46.390
55.122 1355.401 1368.971
integrate_v_rspace 672 10.4 301.274
329.909 1309.006 1315.670
xc_rho_set_and_dset_create 650 11.5 202.175
205.516 1171.640 1217.797
potential_pw2rs 672 11.4 0.450
0.575 1007.402 1032.221
xc_vxc_pw_create 336 10.4 118.323
123.799 1030.731 1030.957
rs_pw_transfer 7954 11.1
0.263 0.272 886.089 941.457
qs_ks_ddapc 650 9.5 0.014
0.016 682.186 683.086
rs_pw_transfer_RS2PW_130 1311 11.5 529.773 582.666
529.773 582.666
x_to_yz 3696 14.5
561.963 566.914 561.963 566.914
yz_to_x 5894 13.7
549.928 566.657 549.928 566.657
xc_exc_calc 314 10.5 30.516
71.193 559.196 559.200
xc_functional_eval 1300 12.5 0.114
0.123 501.124 543.504
pw_nn_compose_r 7920 12.1 443.318
502.878 443.318 502.878
cp_dbcsr_multiply_d 18824 11.3 0.056
0.060 440.552 455.131
dbcsr_multiply_anytype 18824 13.3 6.863
8.968 438.921 453.471
qmmm_forces 11 3.9
5.057 7.224 418.833 418.835
qmmm_forces_with_gaussian 11 4.9 8.177
8.259 402.521 404.942
qs_scf_loop_do_ot 639 7.5 0.006
0.010 397.926 398.436
cp_ddapc_apply_CD 650 10.5 65.894
68.079 357.733 357.740
ot_scf_mini 639 8.5 0.129
0.142 357.246 357.589
qmmm_force_with_gaussian_low 11 5.9 0.000 0.000
345.037 345.171
lyp_lsd_eval 650 13.5
314.342 343.915 314.342 343.915
qmmm_forces_with_gaussian_LG 11 7.9 340.844
340.922 340.844 340.922
qmmm_forces_gaussian_low_R 11 6.9 0.000 0.000
340.844 340.922
dbcsr_mm_cannon_multiply 18824 14.3 10.537
23.151 264.680 278.647
qmmm_el_coupling 11 3.9 0.005
0.007 272.055 272.925
rs_pw_transfer_PW2RS_130 683 13.3 263.671
264.213 263.671 264.213
qmmm_elec_with_gaussian 11 4.9 10.833
11.870 259.977 262.493
pw_scatter_p 3696 13.5 250.884
255.081 250.884 255.081
pw_axpy 11933 9.6 219.576
219.933 219.576 219.933
fft_wrap_pw1pw2_40 1972 12.2 15.362
15.579 211.444 216.042
cp_dbcsr_mult_NS_NR 2831 11.3 0.015
0.017 202.511 214.845
pw_zero 12765 10.0
211.188 214.613 211.188 214.613
qmmm_elec_with_gaussian_low 11 5.9 0.000
0.000 203.561 204.576
pw_copy 5587 11.3
197.645 200.647 197.645 200.647
qmmm_elec_with_gaussian_LG 11 7.9 199.115 200.356
199.115 200.356
qmmm_elec_gaussian_low_R 11 6.9 0.000 0.000
199.115 200.356
pw_poisson_solve 661 9.4 115.353
117.174 200.327 200.345
pw_gather_p 5894 12.7 197.867
200.180 197.867 200.180
xb88_lsd_eval 650 13.5 186.668
199.483 186.668 199.483
ot_mini 639 9.5
0.017 0.022 198.207 198.562
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2014-10-30
00:27:35.638
***** ** *** *** ** PROGRAM RAN ON
user
** **** ****** PROGRAM RAN BY
user
***** ** ** ** ** PROGRAM PROCESS ID
16608
**** ** ******* ** PROGRAM STOPPED IN
/home/user/cp2k_run/cp2k_input/for_co
2_HCA
Any idea ? And one more added question to it........... Where can I find
the file formats of the cp2k output files?
Regards
Tanmoy
On Wed, Oct 29, 2014 at 3:37 PM, Tanmoy Paul <tanmo... at gmail.com> wrote:
> Thanks Samuel and Juerg for your inputs .
>
> On Wed, Oct 29, 2014 at 3:32 PM, <hut... at chem.uzh.ch> wrote:
>
>> Hi
>>
>> yes, check the timing information at the end of a short run.
>> This will give some information on possible problems.
>>
>> You should also change the EWALD method from PME to SPME.
>>
>> regards
>>
>> Juerg
>> --------------------------------------------------------------
>> Juerg Hutter Phone : ++41 44 635 4491
>> Institut für Chemie C FAX : ++41 44 635 6838
>> Universität Zürich E-mail: hut... at chem.uzh.ch
>> Winterthurerstrasse 190
>> CH-8057 Zürich, Switzerland
>> ---------------------------------------------------------------
>>
>> -----cp... at googlegroups.com wrote: -----
>> To: cp... at googlegroups.com
>> From: Samuel Andermatt
>> Sent by: cp... at googlegroups.com
>> Date: 10/29/2014 10:45AM
>> Subject: [CP2K:5788] Re: CP2K running slow
>>
>> 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.
>>
>> --
>> You received this message because you are subscribed to the Google
>> Groups "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send
>> an email to cp2k+uns... at googlegroups.com.
>> To post to this group, send email to cp... at googlegroups.com.
>> Visit this group at http://groups.google.com/group/cp2k.
>> For more options, visit https://groups.google.com/d/optout.
>>
>>
>> --
>> You received this message because you are subscribed to the Google Groups
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an
>> email to cp2k+uns... at googlegroups.com.
>> To post to this group, send email to cp... at googlegroups.com.
>> Visit this group at http://groups.google.com/group/cp2k.
>> For more options, visit https://groups.google.com/d/optout.
>>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20141030/e14daac5/attachment.htm>
More information about the CP2K-user
mailing list