Article ID: 51 - Last Modified: August 9, 2011
When I try and run a Jaguar calculation on multiple processors I get errors like this one:
ERROR: fatal error
All-analytic calculations cannot be run in parallel. Please run again with a single processor.
Why is this?
Not all kinds of Jaguar and QSite calculations can be run in parallel. Fully analytic calculations cannot be run on more than one processor. The following jobs may be run in parallel:
HF and DFT single-point calculations
HF and DFT geometry optimizations
HF and DFT second derivative calculations (vibrational frequencies)
Closed-shell LMP2 single-point calculations
Keywords: Jaguar, QSite, parallel, fully analytic, CPUs, CPU
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