Hi There, I am running gromacs parellal version on cluster, with different -np options. 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 ?
With Thanks, Vivek
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