| 2:36:14 PM PDT - Thu, Apr 7th 2011 |
|
It's not the basis set, I have no problem running it. We have discussed this, and you're running out of memory, but it is unclear why. I am digging into the code to see what is up. My fix of using 800 mb instead did not change your problem, which is surprising. Waiting for your output files for 1, 2, and 4 processors.
Bert
Quote: Apr 3rd 7:15 pmI have already posted to the mailing list, but I'm wondering if different people frequent this forum than those on the mail list.
I have been trying to get NWCHEM to run a single-point dft calculation on a Ni dimer. I am attempting to use the aug-cc-pvdz basis to do so. However, the calculation will not run in parallel when using the aug-cc or cc basis sets. I have tried two separate clusters, and neither works. The same input runs in serial without problems. Also, The same input file on the same clusters works in parallel with basis sets like 6-31G**. Is there something special about the cc basis sets that I'm not aware of? |