merzlab / QUICK

QUICK: A GPU-enabled ab intio quantum chemistry software package
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Update Fortran MPI support #316

Open agoetz opened 6 months ago

agoetz commented 6 months ago

Use of mpif.h is deprecated. Replace

implicit none
include 'mpif.h'

with

use mpi_f08
implicit none

See https://www.mpi-forum.org/docs/mpi-3.1/mpi31-report/node408.htm

ohearnk commented 6 months ago

@agoetz I took a stab at this in #328. However, going from the legacy MPI Fortran include directives to using the mpi_f08 module is more involved (see the details in the next paragraph). As a first attempt, the mentioned PR instead changes to the mpi module.

As to converting to mpi_f08 usage, the following issues came up:

agoetz commented 6 months ago

OK, we can change to the mpi module and then work on using mpi_f08 when we have more time.

agoetz commented 6 months ago

I re-opened this issue as a reminder to look into transitioning to mpi_f08 after the release of QUICK-24.03 and AmberTools 24.