[gmx-users] GPU

Mark Abraham Mark.Abraham at anu.edu.au
Mon Jun 11 07:54:39 CEST 2012

On 11/06/2012 2:32 AM, ifat shub wrote:
> Hi,
> If I understand correctly, currently the Gromacs GPU acceleration does
> not support energy minimization. Is this so? Are there any plans to
> include it in the 4.6 version or in a later one (i.e. to allow, say,
> integrator = steep or cg in mdrun-gpu)? I would find such options
> extremely useful.

EM is normally so quick that it's not worth putting much effort into 
accelerating it, compared to the CPU-months that are spent doing 
subsequent MD.


More information about the gromacs.org_gmx-users mailing list