[CP2K:4714] speed slow down on running CP2K

Huan Wang huan... at mail.huji.ac.il
Thu Oct 10 11:29:10 CEST 2013


Thank you very much.
I saw the trajectory of my file with VMD, the protonated water molecule
rotates on the benzene ring. So may be that is the reason why CP2K takes
more time for SCF converging.

Huan




On Thu, Oct 10, 2013 at 11:24 AM, Sandeep Kumar Reddy
<kuma... at gmail.com>wrote:

> yes.
>
>
> On Thu, Oct 10, 2013 at 2:53 PM, Huan Wang <huan... at mail.huji.ac.il>wrote:
>
>> 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 extensionof
>>>> .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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