[gmx-developers] MPI distance restraints problem

Lakshmi Padmavathi 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.


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