[gmx-users] GPU performance, regarding

[Paul Buscemi]

What does nvidia-smi tell you?

PB

> On Dec 12, 2019, at 7:30 AM, John Whittaker <johnwhittake at zedat.fu-berlin.de> wrote:
> 
> Hi,
> 
>> Hi Users.
>> 
>> I am simulating a peptide of 40 residues with small molecules using oplsaa
>> ff in Gromacs 2018.20 installed in CUDA environment.. The workstation has
>> 16 Cores and 2 1080Ti card On execution of command gmx_mpi mdrun -v
>> -deffnm
>> md for 100ns it shows no usage of gpu card. For the command  gmx_mpi mdrun
>> -v -deffnm md -gputasks 01 -nb gpu, the job is terminated with note
>> " NB interaction on the gpu were required but not supported for these
>> simulation settings. change your settings or do not require using gpus."
> 
> You should provide the content of your .mdp file. According to the error
> message, some of your settings are not compatible with GPU acceleration.
> Without some information about your settings, no one can really help.
> 
> - John
> 
>> 
>> Could anyone explain a solution on this issue?
>> 
>> Thank you
>> 
>> --
>> *Regards,*
>> *Rahul *
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> 
> 
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