[gmx-users] Problem using MPIRUN MDRUN
Mark.Abraham at anu.edu.au
Fri Feb 13 23:11:33 CET 2009
fprisch at nimr.mrc.ac.uk wrote:
> Thanks a lot, I'll check stderr and stdout, because I think that the log file is correct (it looks like a normal dynamic that has been manually interrupted).
If you've manually interrupted the simulation, then you cannot expect
the buffered I/O to be correctly formed.
> The system is not exploded cause it does not generate the gro file and step files.
If there's no final coordinate file (.gro by default), then the
simulation did not complete correctly.
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