#!/bin/bash -l
#SBATCH --no-requeue
#SBATCH -N 1
#SBATCH -J nieZdam
#SBATCH -o stdout
#SBATCH -e stderr
#SBATCH --exclusive
#SBATCH -p msys

module load namd/2.12-multicore
namd2 +p32 min.conf > min.out
namd2 +p32 dyn.conf > dyn.out
# namd2 +p32 min1.conf > min1.out
# namd2 +p32 dyn1.conf > dyn1.out
# namd2 +p32 min2.conf > min2.out
# namd2 +p32 min2a.conf > min2a.out
# namd2 +p32 min2b.conf > min2b.out
# namd2 +p32 min2c.conf > min2c.out
# namd2 +p32 min2d.conf > min2d.out




###do ostatniego etapu:
# module unload namd/2.12-multicore
# module load namd/2.12-multicore-CUDA
# namd2 +idlepoll +p32 dyn2.conf > dyn2.out
