Make DD setup obey PME restrictions
commit4af4dbb7c2dfc4aaefc419e58820ad5abac80cff
authorBerk Hess <hess@kth.se>
Mon, 15 May 2017 06:40:19 +0000 (15 08:40 +0200)
committerKasson <kasson@gmail.com>
Tue, 23 May 2017 10:27:50 +0000 (23 12:27 +0200)
tree88c3e20ea17b6a35a44dd4353a6e7b73146d14b4
parent251611adb4e4ea50e8fe752a63d9dffb3dbd5325
Make DD setup obey PME restrictions

When running with many MPI ranks relative to the system size
combined with OpenMP, the domain decomposition could choose a setup
with to few PME grid lines per rank along x, which resulted in
a fatal error. Now the PME grid restrictions are checked during
the domain decomposition setup.

Fixes #2177.

Change-Id: I2f3ded51d9f447a0571f78e7d6ead4d262f599d5
src/gromacs/domdec/domdec_setup.cpp
src/gromacs/ewald/pme-internal.h
src/gromacs/ewald/pme-load-balancing.cpp
src/gromacs/ewald/pme.cpp
src/gromacs/ewald/pme.h