[gmx-users] Gromacs in Parallel

Shrivastava, Indira indira at ccbb.pitt.edu
Wed Aug 17 21:34:05 CEST 2005



I am doing some GROMACS simulation test runs on AMD Opteron 246 nodes
cluster. I ran the job on one node and two nodes.
The trajectories of the one node and two nodes jobs are slightly
different, even though the initial system was identical in all respects
for both the jobs (one node and two nodes) as seen from the rmsd's and
rmsf's for the protein, over a period of less than 1ns (600 ps). 

Can anyone tell me whether this is a hardware or software problem?






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