[gmx-users] GPU performance, regarding

[RAHUL SURESH]

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."

Could anyone explain a solution on this issue?

Thank you

-- 
*Regards,*
*Rahul *