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#SBATCH --time=02:00:00 | #SBATCH --time=02:00:00 | ||
<!--T:52--> | |||
module purge | module purge | ||
module load StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 ambertools/23 | module load StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 ambertools/23 | ||
<!--T:53--> | |||
srun sander.quick.cuda.MPI -O -i input.in -p topol.parm7 -c coord.rst7 -o output.mdout -r restart.rst7 | srun sander.quick.cuda.MPI -O -i input.in -p topol.parm7 -c coord.rst7 -o output.mdout -r restart.rst7 | ||
}} | }} | ||