[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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