PBE+CCSD calculation memory problem

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Hi Edoapra,

Thank you for this fast response: ARMCI_NETWORK was set to OPENIB.

Here is the relevant part of the script:
  1. !/bin/bash
export NWCHEM_TOP=/usr/local/src/nwchem-6.8
export NWCHEM_MODULES=all
export NWCHEM_TARGET=LINUX64
export NWCHEM_LONG_PATHS=y
export ARMCI_NETWORK=OPENIB

However ARMCI_OPENIB_DEVICE was not set. I noticed in your website that when ARMCI_NETWORK=OPENIB, ARMCI_OPENIB_DEVICE=mlx4_0 should be included. Should we recompile?

In addition kernel.shmmax = 68719476736 and I do not alter ARMCI_DEFAULT_SHMMAX in my job script.

Let me know if you need further info.


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