[gmx-users] Supported features in Gromacs on GPU

Andrew DeYoung adeyoung at andrew.cmu.edu
Tue Jan 28 22:26:08 CET 2014


It seems that Gromacs support for GPU began with OpenMM (which works with
Gromacs 4.5).  But starting with Gromacs 4.6, GPU support was native.

I am interested in which features are currently implemented for GPU.  (I
know that, given the staggering amount of code and years and years of work
that have gone into Gromacs, it is a huge task to implement a lot of
features on GPU!)  The page below lists some features supported in the
OpenMM GPU-enabled Gromacs (i.e., 4.5):


But this page refers specifically to the older implementation (i.e.,
OpenMM).  My question is, have any of the features unsupported in the OpenMM
been implemented in the native GPU implementation (i.e., 4.6)?  The
following page describes the native GPU implementation in general, but I
don't see specific references to features supported:


I am particularly interested in these features:

(1) ability to compile in double precision
(2) leapfrog integration (i.e., integrator = md; in OpenMM, only velocity
Verlet is available)
(3) Nose-Hoover thermostat (in OpenMM, only Andersen is available)
(4) Ewald sum with dipole correction (i.e., ewald-geometry = 3dc)
(5) free energy calculations

Do you know if there have been any changes in support for any of (1)-(5)
above between versions 4.5 and 4.6?

But, again, I know that the developers are working hard and that it must be
an extreme amount of work to implement things on the GPU.  I'm not

Thanks so much,

Andrew DeYoung
Carnegie Mellon University

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