[gmx-users] offloading PME to GPUs

jing liang jingliang2015 at gmail.com
Wed Feb 6 15:29:37 CET 2019


I understood from the documentation:


that PME can be now offloaded to GPUs in v2018. I'm using SLURM in a
machine with 24
cores, I wonder if the following script would be able to offload PME to GPUs

#SBATCH -n 2
#SBATCH -c 12
#SBATCH --gpu:2

slurun gmx_mpi mdrun -ntomp 12 -npme 0 -dlb yes  -v -deffnm step1

Is there some information in the log files which can allow me to see if PME
has been
offloaded and what was the performance gain upon using GPUs?


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