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Article ID: 51 - Last Modified: July 22, 2013

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 job types can be run in parallel. Jobs that only run on a single processor include fully analytic Jaguar and QSite calculations.

In the 2013-1 release, parallelization with OpenMP was introduced, allowing more of Jaguar to be run in parallel. The job types that cannot be run in parallel are summarized below.

Jobs that cannot be run with MPI include:

  • Jobs that use all-analytic (i.e., non-pseudospectral) SCF methods
  • LMP2 jobs other than closed-shell single-point calculations
  • LMP2 jobs with more processors than LMP2 orbitals
  • Jobs using more processors than there are atoms in the input structure
  • CIS/TDDFT jobs
  • Calculation of NMR shieldings and polarizabilities
  • PBF solvation jobs

Jobs that cannot be run with OpenMP include:

  • LMP2 jobs of any kind
  • PBF solvation jobs
  • HF/DFT ESP charge fitting

The running of jobs is more fault tolerant: you can choose multiple processors for some jobs that cannot be run in parallel and the job or the job stage runs, but only uses one processor. Examples are NMR shieldings and PBF solvation for MPI; and LMP2 energies, ESP charge fitting, PBF solvation, and non-pseudospectral jobs for OpenMP.

Keywords: CPUs, CPU

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