[gmx-users] mdrun parallel problem
Mark.Abraham at anu.edu.au
Wed Dec 10 10:41:24 CET 2008
> when I run mdrun command every thing is Ok and the mdrun go ahead.
> but when I use mpimdrun -np 4 mdrungromacs_mpi (parallel mode) for that
> system this error ocurres:
Please copy and paste your *actual* command line, not some garbled
> I go back to my structure and again I minimize it but this error come again.
> It is my surprise why dos'nt It occure when I do mdrun in non parallel
The most likely explanation is that you are not using the right
post-minimization structure as input to grompp.
> I do mdrun as parallel also for Energy minimization, but the error come that
> my structure should be minimize.
> Even I do this process for the file in gromacs tutorial, again this promlem
We can't tell unless you tell us exactly what you're doing to produce
More information about the gromacs.org_gmx-users