| 3:20:41 AM PDT - Mon, Aug 14th 2017 |
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Hi again
one more problem. Have been attempting to ignore scf convergence failure using the following keyword combo.
task dft energy ignore
set dft:converged true
task dft gradient
Normally this works fine, but especially when run through a batch queues I find nwchem ignoring the dft:converged line and failing.
This problem is not reproducible, i.e I can run the same job from the front end and there is no problem, so I am very aware this problem is likely due to the cluster set up. However if anyone has any clues that would be greatly appreciated.
Many thanks
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