work to get working lammps example

CADES/LAMMPS/micelle/lammps_job.slurm

-#!/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