I only have a few Desmond licenses, but I want to run FEP jobs. I keep getting error messages about unavailable licenses. What should I do?

The formula for determining how many CPUs (i.e. licenses) a Desmond job will use is:

cpus = (max_simultaneous_sub_jobs) * (cpus_per_sub_job)

Consider also that selecting both 'In complex' and 'In pure solvent' jobs in the Desmond FEP panels will start two simultaneous FEP jobs. Hence, the formula above is applied twice, once for each job type.

If you are using a queuing system (LSF, SGE or PBS Pro), it is highly recommended that you make use of the license checking facility, outlined in section 6.4 of the Installation Guide.

Keywords: FEP license subjobs

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