| 7:56:48 AM PDT - Sat, Jun 6th 2020 |
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Quote:Edoapra Jun 5th 10:38 amOne way to fix this is to add the line
print dipole
in the rt_tddft input section
Thanks Edoapra, that gets it working on the Debian system with nwchem 7.0.0.
The print problem must have been introduced in nwchem 7, the CRAY supercomputer with nwchem 6.8 doesn't need the extra line. The problem there was just a hardware configuration problem. We're supposed to have 24 processors available on the nodes, but apparently rt_tddft can use only 16 of them. Other nwchem tasks (e.g. task dft optimize) have been working fine with 24. The example script runs fine on the CRAY if I restrict to 16 processes per node.
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