[Wien] Speedup for NL-vdW functionals in MPI (for WIEN2k_19)

Tran, Fabien fabien.tran at tuwien.ac.at
Fri Feb 21 10:25:21 CET 2020


Dear WIEN2k users,

If you are using the nonlocal van der Waals functionals in parallel MPI mode,
then you should copy the two attached Fortran files in $WIENROOT/SRC_nlvdw/
and recompile:
make all
cp nlvdw ..
cp nlvdw_mpi ..

The scaling with the number of processors was extremely inefficient, and
with these updates this problem is gone. Note that this will work only if you
are using WIEN2k_19.

F. Tran
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