Re: [AMBER] OpenMPI 4.0.0 support

From: David A Case <>
Date: Fri, 15 Feb 2019 08:16:01 -0500

On Fri, Feb 15, 2019, viktor drobot wrote:
>OpenMPI-4.0.0 released on 12.11.2018. This major update introduced
>long-waited removals and cleanups proposed almost 23 years ago. Because
>of this compilation of AmberTools ver. 18 (and, supposedly, 16 and
>earlier) is broken now. Just tested on GCC8 compilers suite and Arch
>Linux x64 (compilation with 3.1.3 version is fine). Due to deprecations
>in OpenMPI standard some MPI-enabled modules such as sander, mdgx and
>others are not able to be built.

I've worked on this some, but it's harder than I had hoped. It's easy
to fix the outdated calls in mdgx, but those in sander seem harder (they
invove the code that supports CHARMM forcefields). The changes
suggested by the OpenMPI team don't work for me, and they involve MPI
calls that I'm not very familiar with.

We certainly have openmpi4 compatability on the to-do list for
AmberToosl19, and will post a patch for AmberTools18 if we can get one
to work.


AMBER mailing list
Received on Fri Feb 15 2019 - 05:30:02 PST
Custom Search