vivek sharma wrote:
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.
THis is normal.
In a computer (a+b)+c is not equal to a+(b+c).
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 ?
This will be fixed in 4.0
With Thanks,
Vivek
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