[gmx-users] GPU efficiency

Albert mailmd2011 at gmail.com
Sun Jan 24 07:46:57 CET 2016


Dear all:

I just noticed that GROMACS GPU efficiency seems to be slower than other 
software these days. Three years ago, it is the fastest one comparing 
with other tools for MD simulation.

Recently I tested an all-atom system with amber FF, ~5'5000 atoms, NPT 
ensemble, vdw & electrostatic cutoff=10 A:

1x GTX 780 Ti
Gromacs-5.0.7: 30 ns/day
Amber-14: 44 ns/day
Desmond-2015v4: 90 ns/day

2x GTX 780Ti
Gromacs-5.0.7:  55 ns/day
Amber-14:  75 ns/day
Desmond-2015v4: NA (not support multiple GPU running)

I am just wondering why?

regards

Albert



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