[gmx-users] gromacs cpu v/s gpu

Pratiti Bhadra pratiti.bhadra at gmail.com
Wed Jan 15 11:00:23 CET 2014

Hi Gurunath,

We can try at first bench mark example.
Look at this:


On Wed, Jan 15, 2014 at 2:35 PM, Gurunath Katagi
<gurunath.katagi at gmail.com>wrote:

> 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
> Gurunath
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Pratiti Bhadra
PhD Student of Indian Institute of Science
BIC & CSA (IMI Phd Prgm)

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