biod.pnpi.spb.ru / alexxy / gromacs.git / commit
? search:
summary | shortlog | log | commit | commitdiff | tree
(parent: 0a3916a) | patch
fixed parallel normal modes with PME
authorBerk Hess <hess@kth.se>
Mon, 12 Aug 2013 09:08:13 +0000 (11:08 +0200)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Tue, 20 Aug 2013 17:48:54 +0000 (19:48 +0200)
commit7b5c0b8343190b55bcdfa6e88036b51ae31c7afc
treeda7c381e1ae873e0e64a11f67451d353686a62detree | snapshot
parent0a3916ae50d5107ca68cacb8a1bea6ebfe50418bcommit | diff
fixed parallel normal modes with PME

When doing a normal mode calculation with PME and (thread-)MPI,
the PME forces were incorrect. Also fixed some EM/NM output layout.
Fixes #1308

Change-Id: Ia7862fa62e235336c546824afdcbe28f37b145c5
src/kernel/runner.c diff | blob | history
src/mdlib/minimize.c diff | blob | history
Local GROMACS mirror with custom stuff