[gmx-users] Restart a simulation from a power source failure
luisp2005 at gmail.com
Mon Aug 8 22:45:16 CEST 2011
I'm trying to restart a simulation from a power source failure, but mdrun
complains about a missing .trr file:
Program mdrun, VERSION 4.0.7
> Source code file: ../../../../src/gmxlib/gmxfio.c, line: 737
> Can not open file:
The manual says that there is no need to supply more information than:
mdrun -s topol.tpr -cpi state.cpt -append
Do I have to write all the output files in the above command line? Or there
was something wrong when gromacs wrote the checkpoint file?
Any help is appreciated.
Thanks in advance,
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