FIST method halts without printing any error

Aman Jindal amanjin... at gmail.com
Tue Nov 29 05:49:05 CET 2016


Thank you Matt for your helpful suggestions. It's running now.
I want to know, how can I generate topology and psf files from pdb - 
required to run classical MD on cp2k ? I tried in VMD using psfgenerator, 
but for that first I need a topology file. VMD is creating a psf file, but 
there was no parameters in that file.

Thanks,
Aman

On Monday, November 28, 2016 at 8:27:13 PM UTC+5:30, Matt W wrote:
>
> Hi,
>
> default COORD section is in Angstroms. Add a SCALED keyword.
>
> I also added IGNORE_MISSING_CRITICAL_PARAMS in the FORCEFIELD section and 
> it then ran - but better you check what it complains about (may well be 
> missing interaction should be zero)
>
> Matt
>
> On Sunday, November 27, 2016 at 5:40:04 PM UTC, Aman Jindal wrote:
>>
>> Dear cp2k users,
>>
>> I am using cp2k to study NaCl-water system. I am able to run geometry 
>> optimization for my system but while running molecular dynamics using FIST 
>> method my job stops in between without printing any error message. At the 
>> end of the output file it says that :
>>
>>  CELL_TOP| Angle (b,c), alpha [degree]:                                   
>> 90.000
>>  CELL_TOP| Angle (a,c), beta  [degree]:                                   
>> 90.000
>>  CELL_TOP| Angle (a,b), gamma [degree]:                                   
>> 90.000
>>  CELL_TOP| Numerically orthorhombic:                                     
>>     YES
>>
>>  GENERATE|  Preliminary Number of Bonds generated:                       
>>    9206
>>  GENERATE|  Achieved consistency in connectivity generation.
>>   
>> I have given the coordinated in the input file itself, but I do not have 
>> psf file for this system so I used GENERATE TOPOLOGY in the input file.
>>
>> But the problem is there are no other output files, I mean no Trajectory 
>> file etc.
>>
>> I am attaching my input as well as output file..
>>
>> Please give me some direction so that I can proceed further.
>>
>> Thanks,
>>
>> Aman Jindal
>>
>
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