FIST method halts without printing any error
Aman Jindal
amanjin... at gmail.com
Sun Nov 27 17:40:03 UTC 2016
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161127/c91ecce4/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: my_Nacl_water.in
Type: application/octet-stream
Size: 22353 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161127/c91ecce4/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: my_Nacl_water.out
Type: application/octet-stream
Size: 10456 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161127/c91ecce4/attachment-0001.obj>
More information about the CP2K-user
mailing list