[gmx-users] Gromacs parellal run:: getting difference in two trajectories
viveksharma.iitb at gmail.com
Thu Sep 11 13:10:44 CEST 2008
I am running gromacs parellal version on cluster, with different -np
On analyzing the 5 nsec trajectory using ngmx, I am finding difference in
the trajectory of two similar runs (only thing varying in two runs in -np
i.e 20 and 64 ), where mdp file and input files are same in two cases.
I am wondering why I am getting this difference in two trajectories ?
I am looking for the advice whether I did something wrong or what may be the
probable reason for this difference.
Also, I am not able to run gromacs faster by increasing the -np issue, Is
there any max limit for scaling gromacs on parellal cluster ?
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