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 at about 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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