BSSE - One atom calculations in parallel

[Ian K]

I'm trying to run BSSE calculations, and one of my fragments is one plutonium atom. So, I divided it all up, redefined the plutonium atom calculation to have the right multiplicity, and then tried running it (in parallel, using MPI), and got the following message:

it makes no sense to run one atom  calculations
parallel, routine ATGRD

Now, running the same calculation in serial works, but my other fragment is appreciably larger, and I'd like to just be able to run the whole thing off jobbsse, in parallel. While it may be a little silly running a one atom calculation in parallel, it's not exactly senseless, especially in this context, so I was wondering whether there's a way to get around this short of defining another atom with no basis functions and no charge or something similarly hacky. (Also, why does this check seemingly arbitrarily refuse calculations in this way? Does it present problems in the decomposition algorithm or something similar?)

[Arnim]

Hi Ian,

you are right! Such a case is not really considered.

If you add the following lines right under the #!/bin/sh in $TURBODIR/mpirun_scripts/ridft,
the calculations with the single atom will run sequentially:

natoms=`sdg -b coord | wc -l`
if [ "$natoms" = "1" ] ; then
    "$TURBODIR/bin/`sysname -s`/ridft"
    exit 0
fi

Hope this helps,
Arnim

[Ian K]

That appears to work nicely. Thanks, Arnim.