[CP2K:4712] speed slow down on running CP2K

[Huan Wang]

Hi Sandeep,

Thanks for your response. I checked the .out file,

 *** SCF run converged in    8 steps ***    before 12282 steps.
 *** SCF run converged in    46 steps ***  after 12285 steps.

So, the speed gets slower because of the increasing of SCF cycles, right?

Huan



On Thu, Oct 10, 2013 at 10:21 AM, Sandeep Kumar Reddy
<kuma... at gmail.com>wrote:

> 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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