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

[jagannath mondal]

Hi
  It is a small ligand decoupling from its native protein and there are
orientational restraints near high decoupled region.
I am using gcc and gfortran compilers .
Jagannath

On Tue, Mar 15, 2016 at 6:54 PM, Szilárd Páll <pall.szilard at gmail.com>
wrote:

> 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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