Check the output file from the job scheduler i.e. slurm-jobnumber.slurm
That will contain the error output information that will indicate what
has gone wrong.
Catch ya,
Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Ro
Hi gromacs users,
I am doing MD simulation of a protein (from pdb ). After equilibration
phases, I used following commands:
gmx_mpi grompp -f md.mdp -c npt.gro -t npt.cpt p topol.top -o md.tpr -n
index.ndx
gmx_mpi mdrun -v -nb gpu -deffnm md >& md.job &
But, mdrun was interrupted in step 82375
