Problem with input for NWChem 6.1.1 and 6.5


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Here is the result: HOSTNAME

Submission script was
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#!/bin/bash

#SBATCH -J water_test                # jobname
#SBATCH -A CORRADEF # project name
#SBATCH -N 16 # number of nodes
#SBATCH -n 16 # number of tasks
#SBATCH -o %j.out # strout filename (%j is jobid)
#SBATCH -e %j.err # stderr filename (%j is jobid)
#SBATCH -t 24:00:00 # execute time
# mpirun -np
export ARMCI_DEFAULT_SHMMAX=8192
export NWC_RANKS_PER_DEVICE=0
export OMP_NUM_THREADS=4
export MIC_USE_2MB_BUFFER=16K
export ARMCI_OPENIB_DEVICE=mlx4_0
module load intel bullxmpi srun

mpirun /bin/hostname