Instructions to build with OpenMPI are outdated

Viewed 87 times, With a total of 3 Posts

Just Got Here

Threads 2
Posts 3

2:11:45 AM PST - Sat, Jan 19th 2019
Here http://www.nwchem-sw.org/index.php/Compiling_NWChem#Method_.232:_using_gfortran_and_openmp... it recommends to use "-lmpi_f90 -lmpi_f77" which openmpi-1.10.7 doesn't install. Also 'ga' doesn't even have an option to build with OpenMPI, it just links with mpich when --with-mpi is given. How can nwchem use OpenMPI if ga uses only mpich?

Forum Vet

Threads 9
Posts 1570

9:59:33 AM PST - Mon, Jan 21st 2019
Those instructions are indeed obsolete. Since NWChem 6.6 we do not recommend setting any MPI env. variable, but to simply point PATH to the mpif90 in use https://github.com/nwchemgit/nwchem/wiki/Compiling-NWChem#how-to-linux-platforms

Just Got Here

Threads 2
Posts 3

11:52:23 AM PST - Mon, Jan 21st 2019
What about ga? Can NWChem use OpenMPI when ga doesn't seem to support it? I don't think different MPI implementations can be safely mixed in one process.
Edited On 3:39:51 PM PST - Mon, Jan 21st 2019 by Yurivict

Forum Vet

Threads 9
Posts 1570

3:48:48 PM PST - Mon, Jan 21st 2019
Quote:Yurivict Jan 21st 11:52 am What about ga? Can NWChem use OpenMPI when ga doesn't seem to support it? I don't think different MPI implementations can be safely mixed in one process. We do ship GA with NWChem. That's the model we can directly support.

Who's here now Members 0 Guests 1 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC