Unable to read energy minimized data file

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1

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.

thanks,
Granite

in.nick3 (1.05 KB)

minimized.out (8.93 KB)

npt.out (8.92 KB)

2

The input script reads a data file named “minimize.open” and yet your attached file is named “minimize.out”.