Thanks for your answer.
I'm using the VSC3 ( http://vsc.ac.at/systems/vsc-3/ ), each node has two Intel Xeon E5-2650v2, 2.6 GHz, 8 cores and about 64 GB RAM. The cluster is running Scientific Linux with SLURM as workload manager.
NWChem is version 6.6,
Typical input and used modules:
module load intel/16.0.2 intel-mkl/11.3 intel-mpi/5.1.1 python/2.7 nwchem/6.6
srun -N 5 -K1 --ntasks-per-node=16 nwchem BCN_sAz_TS12_lv3.nw &> BCN_sAz_TS12_lv3.nwo
I've also checked available memory on the node before loading modules and running the job:
total used free shared buffers cached
Mem: 66072472 1052644 65019828 28708 0 113668
-/+ buffers/cache: 938976 65133496
Swap: 0 0 0
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