[gmx-users] GROMACS performance :installation

Nikhil Maroli scinikhil at gmail.com
Thu Aug 18 18:03:47 CEST 2016

Dear all,
We have following  workstations

2 x 12 core processor + 3 x GTX 980 Ti
2 x 12 core processor + 3 x GTX 1070
2 x 8 core processor + 2 xGTX 1070 and Tesla K20

and a Desktop system with Single  i7 processor (8 core) + GTX 1070

Previously I installed with flag DGMX_GPU=ON
-DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda    (8 core System with tesla k20)

i used to run single job;
 gmx mdrun -nt X -deffnm XX -gpu_id 0

can I proceed with the same installation set for the above systems? or
should I compile with CUDA+MPI? or any other options?

I planned to run at least two Gromacs jobs in one workstation ,Which will
give the best performance.?

Nikhil Maroli

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