Hi,
I have a large NWchem 6.3 Tamn-Dancoff TD-DFT calculation (1244 electrons, 12 excitations, restart from a previous successful geometry optimization) that dies with the following error message:
tddft_transfm: failed to allocate w2 0
This happens right at the beginning of the TD-DFT calculation:
Entering Davidson iterations
Restricted singlet excited states
Iter NTrls NConv DeltaV DeltaE Time
---- ------ ------ --------- --------- ---------
tddft_transfm: failed to allocate w2 0
A Google search suggests this error message is most likely generated by the tddft_transfm routine.
What could be the reason for this error? Is it likely to be a disk or memory issue? I've never seen this error before but than again this is probably the largest system I've ever tried ti run TD-DFT on with NWChem.
Thanks,
Martijn
P.S. As a side-note, to get the geometry optimization to run without problems I needed to add set grid:eaf_size_in_dbl 8000000 to my input file.
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