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GAMESS semiempirical jobs on multicor... Log Out | Topics | Search
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WebMO Support Forum » Running WebMO Jobs » Job Options » GAMESS semiempirical jobs on multicore processor « Previous Next »

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Mark Iannone
Unregistered guest
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?
JR Schmidt
Username: Schmidt

Post Number: 158
Registered: 11-2006
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.
Mark Iannone
Unregistered guest
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?

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