Commit abdaaa99 authored by Doak, Peter W's avatar Doak, Peter W
Browse files

work to get working lammps example

parent 8bcd2712
#!/bin/bash
#PBS -S /bin/bash
#PBS -m be
#PBS -M youremail@ornl.gov
#PBS -N sample_job
#PBS -q batch
#PBS -l nodes=1:ppn=32:hw32
#PBS -l walltime=0:10:00
#PBS -l naccesspolicy=singlejob
#PBS -A cnms
#PBS -W group_list=cades-cnms
#PBS -l qos=std
#!/bin/bash -l
#SBATCH -J sample_job
#SBATCH -p batch
#SBATCH --nodes 2
#SBATCH --ntasks-per-node 32
#SBATCH --cpus-per-task 1
#SBATCH --exclusive
#SBATCH --mem=100g
#SBATCH -A cnms
#SBATCH -t 00:30:00
module purge
module load env/cades-cnms
module load lammps/MIN-MEAM-30MAR18
export OMP_NUM_THREADS=1
cd $PBS_O_WORKDIR
echo $SLURM_JOB_NODELIST
echo $SLURM_NTASKS
#this can be useful to see from outside shells
cat $PBS_NODEFILE >pbs_nodefile
HOSTFILE="nodes.$SLURM_JOB_ID"
srun -l /bin/hostname | sort -n | awk '{print $2}' | sed -e 's/.ornl.gov//' > $HOSTFILE
module load env/cades-cnms
module load lammps/24OCT17
mpirun -hostfile $HOSTFILE -v --report-bindings ${LAMMPS_MPI_FLAGS} $LAMMPS -in in.micelle 2>&1 >lammps_out
mpirun -v --report-bindings ${LAMMPS_MPI_FLAGS} $LAMMPS -in in.micelle 2>&1 >lammps_out
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