[gmx-users] To invoke GPU in gromacs version 4.6.4

Alex nedomacho at gmail.com
Mon Mar 6 09:02:36 CET 2017

Well, the info you received is sufficient to figure out what happened. 
Install latest CUDA driver, install the latest version of Gromacs with 
GPU support.


Files do not get attached here and your mdp is irrelevant in this case 


On 3/6/2017 12:42 AM, vinshal shalini wrote:
>   i am trying to invoke GPU for my final mdrun step using the command
>         mdrun -v -deffnm md -gup_id
>      Got the following : GPU ID string set, but mdrun was compiled without
> GPU support.
> I have also included cutoff-scheme = Verlet in the md.mdp file. Kindly help
> me to troubleshoot this issue.
> Thanks
> Shalini.M

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