[gmx-users] Using GPU to run gromacs 5.1.5

Justin Lemkul jalemkul at vt.edu
Thu May 17 18:16:40 CEST 2018

On 5/17/18 11:18 AM, Sabreen Farnaz wrote:
> Dear all,
> Currently I am using GPU acceleration to run Gromacs V5.1.5. Energy groups
> are still not created for V5.1.5, similar to previous versions, with the
> message "NOTE: With GPUs, reporting energy group contributions is not
> supported". My question is if this is supported in more recent versions
> like 2018.1 or if it will be implemented in future versions?

No. Treat interaction energies as analysis (one that may or may not have 
any physical meaning, depending on the force field you use); there is no 
need to compute them on-the-fly during the actual simulation. 
Post-process your trajectory on CPU only with mdrun -rerun and a 
suitable .tpr file that specifies the desired groups.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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