archer_lsdmap_test

#!/bin/bash --login

# PBS job options (name, compute nodes, job time)
#PBS -N Example_MPI_Job
#PBS -l select=1
#PBS -l walltime=00:10:00

# Replace [budget code] below with your project code (e.g. t01)
#PBS -A e290

# Make sure any symbolic links are resolved to absolute path
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)

# Change to the directory that the job was submitted from
# (remember this should be on the /work filesystem)
cd $PBS_O_WORKDIR

# Set the number of threads to 1
#   This prevents any system libraries from automatically 
#   using threading.
export OMP_NUM_THREADS=1


module load numpy scipy python lsdmap
cd /home/e290/e290/vb224/lsdmap-git/examples/lsdmap
# Launch the parallel job
aprun -n 4 lsdmap -f config.ini -c aladip_1000.gro