[gmx-users] GTX 1070 Performance

Nikhil Maroli scinikhil at gmail.com
Sat Nov 19 11:40:34 CET 2016

Dear all,
We have 3x GTX 1070 and 2x 12 core Xeon processor.

My simulation system consists of 540 amino acids +ligand in water.Total
number of atoms excluding water is ~8000.Charmm36 ff and time step of 100ps.

i tested small time simulation in 2 GPU card with the following command

gmx mdrun -v -ntmpi 2 -ntomp 24 -deffnm md_0_1 -gpu_id 03

I got 50ns/day ,but as per the benchmark results and few previous mails in
mailing list with 2 x 1070 cards i must get ~100ns/day.

Gromacs installed with GPU=on flag ,Do i need to install with MPI+GPU on
flag to achieve better performance ? or any other advice to get better
performance with 2 and 3 GPU Cards.

I have attached the log file.


Nikhil Maroli

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