|Posted on Thursday, September 02, 2010 - 9:15 pm: |
On a multicore processor, GAMESS semiempirical jobs return the error "Semiempirical jobs may not be run in parallel." They run fine if I go into Job Configure/Advanced and enter 1 in the Processors box. Is there a way to automatically set ppn=1 whenever a semiempirical basis is chosen?
Post Number: 158
|Posted on Friday, September 03, 2010 - 9:24 am: |
There is currently not a way to do this, but it could pretty easily be implemented by modifying gamess.html. I will look into adding this in the future.
|Posted on Friday, September 03, 2010 - 9:40 am: |
Thanks, JR. Although we just upgraded this summer, multicore processors seem to be pretty common. Along the same lines, could the choice of UHF for anything other than singlet be done automatically?