[CP2K:4683] speed slow down on running CP2K

Sandeep Kumar Reddy kuma... at gmail.com
Thu Oct 10 10:21:35 CEST 2013


Hi,
     How many SCF cycles are done at each time? Is time consumed for one
SCF cycle is same through out the file or different?


-Sandeep



On Thu, Oct 10, 2013 at 1:37 PM, <huan... at mail.huji.ac.il> wrote:

> 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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