Quote:Rpmuller Dec 15th 2:14 pmI've successfully run an NWChem DFT geometry optimization, and would now like to calculate the vibrational frequencies, but I get a segmentation fault during the frequency calculation. My input file is at the end of this message. When I run the calculation, I get...followed by a lot of binary digits. I can't tell what's going on, whether NWChem is running out of memory, and I have to put an explicit MEMORY directive in the input file, whether I'm running out of memory on the nodes, and I have to run on ones with more memory per node, or whether something else is going wrong. Can someone help me sort this out?
Here's my input file.
...
I think the problem is the line that freezes the geometries of some of the atoms:
set geometry:actlist 1:21 42:45
Removing that line makes the calculation run. Sorry for the excitement; I should have spotted that before I posted.
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