[gmx-users] gpu-performance reduces during FEP calculation

[Szilárd Páll]

No, the free energy kernels run on the CPU. This large change must mean
that you have a relatively large fraction of the system participating in
perturbed interactions.

What compiler are you using? The free energy kernel is a bit "sensitive"
(to put it mildly) and I do remember seeing much better performance with
some compilers than others.

--
Szilárd

On Tue, Mar 15, 2016 at 2:18 PM, jagannath mondal <jm3745 at columbia.edu>
wrote:

> Dear Gromacs users
>   I am trying to perform Free energy peturbation calculation in presence of
> distance, angle and dihedral-restraint for a protein-ligand system.
> However, I am finding, on turning on the FEP calculation, the performance
> of gromacs5.1.1. in a gpu-based workstation significantly gets reduced. the
> gpu/cpu ratio reduces from 1 to 0.234 on turning on FEP module. I was
> wondering whether FEP-module is still not using gpu-based optimization.
> Jagannath
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