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#!/bin/bash
#PBS -P PANDORA                             
#PBS -l select=1:ncpus=4:mpiprocs=4:mem=4GB  
#PBS -l walltime=10:00:00             

cd "$PBS_O_WORKDIR"
module load mpich                 
module load siesta            
mpirun -np 4 siesta < h2o.fdf > h2o.out

#!/bin/bash
#PBS -P PANDORA                     
#PBS -l select=5:ncpus=8:mpiprocs=8:mem=4GB   
#PBS -l walltime=10:00:00          

cd "$PBS_O_WORKDIR"
module load mpich                    
module load siesta                         
mpirun -np 40 siesta < h2o.fdf > h2o.out

#!/bin/bash
#PBS -P Project
#PBS -l select=2:ncpus=36:ngpus=4:mpiprocs=4:mem=185GB
#PBS -l walltime=10:00:00
#PBS -j oe

module load mpich
module load openmpi-gcc/3.0.0-cuda
module load cuda/9.1.85

cd "$PBS_O_WORKDIR"
/path/to/my_cuda_executable arg1 arg2 > output.log