[gmx-developers] MPI distance restraints problem
lpulagam at uos.de
Thu Feb 26 15:04:20 CET 2004
Dear gromacs developers,
I have a problem with a distance restrained MD run on cluster.
1. can i do the distance restraints when running MD on parallel computers?
2.if i use -np 1 or 2 --- MD stopped
3. if i use -np 4 ----- MD is running but it is giving time to finish the
run is 12 days ( which i could finish in one
days on my PC)
4. if i use -np 8 ---- MD is running- time to finish is 23 days
5. if i use -np 5 or 6 -- MD is not running
So is it possible to use the distance restraints ?
if i use the constraints = all-bonds (in md.mdp file) i could not use more
than one processor to run on cluster.
i will be very much thankful to you for your suggestions.
More information about the gromacs.org_gmx-developers