PCM isn't threading

1

I can’t seem to get my PCM calculation to thread over the CPUs – it simply uses one core.

Here’s the main portion of PCM code and related:

set {
    pcm true
    pcm_scf_type total
}

pcm = {
    Units =  Angstrom
    Medium {
    SolverType = IEFPCM
    Solvent = Water
    }

    Cavity {
    RadiiSet = UFF
    Type = GePol
    Scaling = false
    Area = 0.3
    Mode = Implicit
    }
}

set scf_type df
set basis aug-cc-pVTZ
set reference rks
set_num_threads(62)


mol.update_geometry()
mol.symmetrize(1e-3)

optimize('b3lyp-d3bj/aug-cc-pVTZ')

mol.print_out()
print_variables()
2

Yes, the PCM calculation is currently single threaded and slow. We are working on improving this.

3

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