[gmx-users] Problem using MPIRUN MDRUN

Mark Abraham 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.


More information about the gromacs.org_gmx-users mailing list