Hello,
we are trying to do a npt run on a BMIM TF2N system. we minimized the initial data file using the minimize command. this was successful. however, the npt run doesn’t complete with our minimized data file. there is no error code as such. please find attached both our files, as well as the input file for the npt run. any help would be appreciated.
(apologies for the previous email, I had attached the incorrect files.)
thanks,
Granite
npt.out (8.92 KB)
in.nick3 (1.05 KB)
minimized.out (6.67 KB)
Hello,
we are trying to do a npt run on a BMIM TF2N system. we minimized the initial data file using the minimize command. this was successful. however, the npt run doesn’t complete with our minimized data file. there is no error code as such. please find attached both our files, as well as the input file for the npt run. any help would be appreciated.
the data file reads fine. how else could you explain, that running your input creates a new file npt.out, where the write_data command comes after the read_data.
the problem lies with fix shake, which does not seem to like your input topology/geometry. i would suggest to rather than making the origin a corner of your box, to make it the center. then you don’t have to mess with image flags.
axel.
Thank you for your feedback.