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

jagannath mondal jm3745 at columbia.edu
Tue Mar 15 14:18:10 CET 2016

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.

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