FIST method halts without printing any error
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.
On Monday, November 28, 2016 at 8:27:13 PM UTC+5:30, Matt W wrote:
> 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)
> 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]:
>> CELL_TOP| Angle (a,c), beta [degree]:
>> CELL_TOP| Angle (a,b), gamma [degree]:
>> CELL_TOP| Numerically orthorhombic:
>> GENERATE| Preliminary Number of Bonds generated:
>> 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.
>> Aman Jindal
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user