speed slow down on running CP2K
huan... at mail.huji.ac.il
huan... at mail.huji.ac.il
Thu Oct 10 08:07:26 UTC 2013
Dear All
I am newbie in CP2K and trying to run MD simulation on the benzene-water
cluster with BLYP functional. I found a strange phenomenon when I check one
of the NVE output files with the filename extension of .ener.
The CPU time slowed down significantly after step 12283 and maintained atabout 150 second per step, which is about 5 times slower then before. It's
really strange.
Step Nr. Time[fs] Kin.[a.u.]
Temp[K] Pot.[a.u.] Cons Qty[a.u.]
UsedTime[s]
12277 2455.400000 0.004615105
53.975302012 -93.209237077 -93.204621972 32.676000000
12278 2455.600000 0.004554319
53.264389062 -93.209175336 -93.204621017 25.941000000
12279 2455.800000 0.004477901
52.370652066 -93.209100361 -93.204622460 27.608000000
12280 2456.000000 0.004389585
51.337767916 -93.209016032 -93.204626447 31.057000000
12281 2456.200000 0.004294098
50.221008923 -93.208930688 -93.204636591 35.537000000
12282 2456.400000 0.004195678
49.069951491 -93.208874337 -93.204678659 42.166000000
12283 2456.600000 0.004098685
47.935580829 -93.208858546 -93.204759862 1520.481000000
12284 2456.800000 0.004007606
46.870382332 -93.209547310 -93.205539704 1178.503000000
12285 2457.000000 0.003928017
45.939562457 -93.209440855 -93.205512838 159.525000000
12286 2457.200000 0.003863711
45.187480563 -93.209381444 -93.205517733 100.369000000
12287 2457.400000 0.003816545
44.635855919 -93.209341414 -93.205524869 180.518000000
12288 2457.600000 0.003787950
44.301429998 -93.209313620 -93.205525670 177.989000000
12289 2457.800000 0.003777429
44.178378817 -93.209302005 -93.205524576 183.117000000
12290 2458.000000 0.003783800
44.252896955 -93.209306256 -93.205522455 167.403000000
12291 2458.200000 0.003804956
44.500317791 -93.209323936 -93.205518981 170.942000000
12292 2458.400000 0.003838006
44.886855625 -93.209362127 -93.205524121 164.687000000
12293 2458.600000 0.003879900
45.376822142 -93.209396261 -93.205516361 169.787000000
12294 2458.800000 0.003927307
45.931252941 -93.209449982 -93.205522676 171.395000000
12295 2459.000000 0.003977013
46.512588588 -93.209491677 -93.205514664 164.978000000
Is that a normal phenomenon? If it is abnormal, does anyone has some
suggestion to help me fix this problem? Thanks a lot.
Best regards,
Huan
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