[gmx-users] Switching CPU to GPU in a simulation

[Mark Abraham]

Hi,

As mdrun has the "feature" that when short-range nonbonded are on the GPU,
any energygroups have zero values output each step, you can continue
happily, but of course you won't have a useful analysis. If you need those
energy groups, then you'll need to plan to do a rerun (and then recent
mdrun won't let you use the GPU because it would make no sense).

Mark

On Fri., 23 Aug. 2019, 02:41 Alex, <alexanderwien2k at gmail.com> wrote:

> Dear all,
> I have a simulation performed on CPU with energygrps, the .trr, xtc, cpt
> and log files are all available. Now I want to continue the simulation
> using GPU by which the energygrps doesn’t works, of course the normal
> append. I wonder how I can continue and append the simulation?
>
> Regards,
> Alex
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