nwchem works with srun

CADES/NWCHEM/input

@@ -10,4 +10,5 @@ start h2o
    H library 6-31g  
    O library 6-31g  
  end
+ set scf:pstat t
  task scf
\ No newline at end of file

CADES/NWCHEM/nwchem.slurm

@@ -13,13 +13,9 @@ module load env/cades-cnms
 module load PE-gnu/3.0
 module load nwchem/6.6_p3
 export OMP_NUM_THREADS=1
+export SLURM_CPU_BIND="verbose" 
 
 echo $SLURM_JOB_NODELIST
 echo $SLURM_NTASKS
 
-HOSTFILE="nodes.$SLURM_JOB_ID"
-srun -l /bin/hostname | sort -n | awk '{print $2}' | sed -e 's/.ornl.gov//' > $HOSTFILE
-
-mpirun -hostfile $HOSTFILE -v --report-bindings nwchem input 2>&1 >nwchem_out
-
-# mpirun -v --report-bindings ${LAMMPS_MPI_FLAGS} $LAMMPS -in in.micelle 2>&1 >lammps_out
+srun --cpu-bind=cores nwchem input 2>&1 >nwchem_out