[CP2K:4714] speed slow down on running CP2K
Huan Wang
huan... at mail.huji.ac.il
Thu Oct 10 09:29:10 UTC 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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