GROMACS version:2020.3
GROMACS modification: No
Hi! Gromacs users,
I am running a 10ns Md on a system with the command
gmx mdrun -deffnm md_10
the log file shows Usage of GPU as below:
Running on 1 node with total 6 cores, 12 logical cores, 1 compatible GPU
But after a while, the run got terminated due to power issues. Now when i restarted the MD Run with the command:
gmx mdrun -v -deffnm md_10 -cpi md_10.cpt -append
the log file shows:
Changing nstlist from 20 to 80, rlist from 1.221 to 1.324
Using 1 MPI thread
Non-default thread affinity set, disabling internal thread affinity
Using 12 OpenMP threads
The simulation is taking too long. How can I make use of GPU for the run
Thanks in advance
Aparna