Problem with input for NWChem 6.1.1 and 6.5

START Al2O3-newcluster-OD_BS
memory stack 1024 mb heap 1024 mb global 2048 mb noverify
geometry units angstroms noautosym noautoz
//
// list of 303 atoms
//
END
BASIS "ao basis" PRINT

1. BASIS SET: (3s) -> [2s]
   

H S

     5.4471780              0.1562850        

     0.8245470              0.9046910        

H S

     0.1831920              1.0000000        

1. BASIS SET: (6s,3p) -> [3s,2p]
   

O S

   322.0370000              0.0592394        

    48.4308000              0.3515000        

    10.4206000              0.7076580        

O SP

     7.4029400             -0.4044530              0.2445860        

     1.5762000              1.2215600              0.8539550        

O SP

     0.3736840              1.0000000              1.0000000        

1. BASIS SET: (9s,6p) -> [4s,3p]
   

Al S

   775.7370000              0.0668347        

   116.9520000              0.3890610        

    25.3326000              0.6694680        

Al SP

    29.4796000             -0.1079020              0.1175740        

     6.6331400              0.1462450              0.4611740        

     1.7267500              0.9237300              0.6055350        

Al SP

     0.9461600             -0.3203270              0.0519383        

     0.2025060              1.1841200              0.9726600        

Al SP

     0.0639088              1.0000000              1.0000000        

END

set fock:replicated logical .false.
set geometry:actlist 1:207
DFT

print "convergence"

direct

XC b3pw91

iterations 9999

convergence energy 1e-6

convergence damp 30

END
DRIVER

MAXITER 999

xyz Al2O3_newcluster

EPREC 1e-6

END
task dft optimize
title "Optimized geometry"
dft

XC b3pw91

mulliken

iterations 9999

end
task dft energy

#!/bin/bash

 #SBATCH -J water_test                # jobname

 #SBATCH -A CORRADEF           # project name

 #SBATCH -N 32                    # 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 -np 16 /csc/scratch2/kotomin/nwchem nwchem.nw

#!/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