[gmx-users] OpenMP multithreading mdrun
smithi4 at ccf.org
Wed Jul 25 16:27:31 CEST 2018
Good Morning Gromacs Users,
Gromacs 2018.2 was recently installed on our intel-based HPC cluster using OpenMP (without MPI).
Can I still utilize multiple threads within one node when utilizing mdrun? If so, do I need to call openmp and export OMP_NUM_THREADS in my script?
For example when using 20 threads:
module load openmpi/gcc/64/3.1.1
module load gromacs/2018.2
gmx mdrun -ntomp 20 -s wt.tpr -deffnm wt -v
Iris Nira Smith | Postdoctoral Fellow | Genomic Medicine Institute
Cleveland Clinic | 9500 Euclid Ave. / NE5-255 | Cleveland, OH 44195 | (216) 445-7885
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