[gmx-users] gromacs cpu v/s gpu

Gurunath Katagi gurunath.katagi at gmail.com
Wed Jan 15 10:05:30 CET 2014

Hello everyone...
I have done a MD simulation of peptide using gromacs 4.6.5 both on CPU
based system (intel based)  I have run the same simulation in the GPU
based system (NVIDIA quadra ) to test whether i get the siulialr results. I
have taken care into the necessary modifications in the mdp files lile
cut-off scheme.

But the results from the 50ns all-atom simulations with OPLS forcefield
seems to be different . i.e the conformations that are resulting from the
two runs are different...

Can anybody suggest what other things are to be taken care apart from mdp
file modifications while running on gpu, because the cpu based simulation
run is giving the expected results.
 So now i need to utilize the gpu based system for further computing, i am
just wondering how can reproduce the results in gpu based system...?

Thank you

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