[gmx-users] PME

kiana moghaddam ki_moghaddam at yahoo.com
Fri Feb 28 17:24:26 CET 2014

Dear GMX users

I run gromacs 4.6.3 in parallel for my system. My simulation box is triclinic.
My MD simulation is computed on in-house Linux 64-bit Intel Core-i7. 
As far as I know, for triclinic box, the optimal setup will have a PME load of 0.25, so I change pme order and grid spacing in my mdp file to get this value. 
According to manual, I should change pme order to 6/8/10 when running in parallel.
when I change it to 6, PME load become 0.33 (> 0.25). I do not know if it is correct.
Please help me about this issue.
Best Regards

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