biod.pnpi.spb.ru / alexxy / gromacs.git / commit
? search:
summary | shortlog | log | commit | commitdiff | tree
(parent: fdf3b7d) | patch
Reduced cost of Berendsen pressure coupling
authorBerk Hess <hess@kth.se>
Mon, 9 Mar 2015 14:47:49 +0000 (15:47 +0100)
committerSzilárd Páll <pall.szilard@gmail.com>
Wed, 11 Mar 2015 00:04:40 +0000 (01:04 +0100)
commitd18dc3014c5c968f9a680f0e7707e716eec567ca
treeec9d01382391f9b37175de80cf18bdec8e0354d0tree | snapshot
parentfdf3b7d136c5638244bd6eadc175a5731682e180commit | diff
Reduced cost of Berendsen pressure coupling

The coordinate and box scaling for Berendsen pressure coupling is now
done only every nstpcouple steps. It now also uses OpenMP threading.

Partially solves #1694

Change-Id: Id6abbb7f60960076e683707277ebbe5ff8e75453
src/gromacs/mdlib/coupling.cpp diff | blob | history
src/gromacs/mdlib/update.cpp diff | blob | history
Local GROMACS mirror with custom stuff