[CP2K:3115] Re: Something about MC project

Igor Ying Zhang wenx... at gmail.com
Tue Mar 1 08:59:41 UTC 2011

Hi Matt:

    Thank you for your kindly and quick reply!

    I adopt your suggestion to split the psf file. However the situation 
doesn't change. The seperated psf files and the corresponding input and 
output files could be found in the attachment.

    By the way, what does difference between the keywords of "PMTRANS" 
could not understand them clearly based on the brief information in the 
CP2K_INPUT manual.

Best wishes!


On 03/01/2011 03:42 PM, Matt McGrath wrote:
> Hello Igor.  It seems to me that the problem is arising because you
> have two molecules in the PSF file.  Due to some of the quirks of MC,
> each molecule must be in its own PSF file (see some of the example
> inputs in tests/MC/regtest to see how multiple molecules are dealt
> with).  In addition, there should be only one molecule in the .psf
> file even if there are multiple types of that molecule in the
> simulation (NMOL tells CP2K to use the molecule specification in
> the .psf file NMOL times).  The TOPOLOGY section should be something
> like this:
>      &TOPOLOGY
>        &MOL_SET
>          &MOLECULE
>            NMOL 1
>            CONN_FILE_NAME topology_atoms_GLY.psf
>          &END
>          &MOLECULE
>            NMOL 1
>            CONN_FILE_NAME topology_atoms_H2O.psf
>          &END
>        &END
>      &END
> where the glycine molecule comes first in the COORD section, followed
> by the water (if you have multiple molecules of water, they all come
> after the glycine...if you have multiple glycine molecules, they all
> come before the water).  This is so that MC knows which coordinates
> belong to which molecule number (since MC moves choose a molecule type
> at random, and then a molecule number at random, it cares much more
> about molecules than MD).  The molecule name in the .psf file should
> match the molecule name in the title of the psf file.  The psf file
> will not change, no matter how many molecules of that type you have in
> the simulation.
> I hope this helps.
>                                         Cheers, Matt
> On Feb 28, 10:22 am, Igor Ying Zhang<wenx... at gmail.com>  wrote:
>> Dear all:
>>       Recently, I want to use the Montecarlo module of CP2K to do some
>> comformation analysis. At first time, I try a system only contains 1
>> glycine and 1 water. However, the cp2k terminated abnormally without any
>> error information. The attachment pleas find the input file and the
>> corresponding psf file.
>>       Any suggestions are wellcome :)
>>       Best wishes!
>> Igor Ying Zhang.
>>   gly_h2o_1.psf
>> 3KViewDownload
>>   gly_h2o_1_mc.inp
>> 2KViewDownload

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