FIST method halts without printing any error
MattWa... at gmail.com
Mon Nov 28 15:57:13 CET 2016
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
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