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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