Page History

#$ -N amber-cpu-parallel
#$ -q p28.q
#$ -pe *mpi 14
#$ -cwd

module load amber/16

mpirun -np $NSLOTS -genv MV2_ENABLE_AFFINITY 0 -machinefile $TMPDIR/machines pmemd.MPI -O -i MD.in -o MDp.out -p ionic_gelator.prmtop -c HEAT.rst -r MDp.rst -x MDp.mdcrd -inf MD.info

#$ -N amber-cpu-parallel
#$ -q p28.q
#$ -pe *mpi 14
#$ -cwd
 
module load amber/16

mpirun -np $NSLOTS -genv MV2_ENABLE_AFFINITY 0 -machinefile $TMPDIR/machines MMPBSA.py.MPI -O -i mmpbsa.in -o rezultat.dat -sp ionicbox_C5_BF4.prmtop -cp com.top -rp rec.top -lp lig.top -y MD.mdcrd