Halved the cost of the pull communication
authorBerk Hess <hess@kth.se>
Mon, 11 Aug 2014 16:11:17 +0000 (18:11 +0200)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Sun, 17 Aug 2014 18:52:08 +0000 (20:52 +0200)
commit0a5a594e3eb093bc0e4183066ac5ccee1ba32c57
tree277b412a36d463402e4edf4a2047ba794ab065bb
parent51fc276f2d6b5427324488b00a8c360ab0fe1a88
Halved the cost of the pull communication

With DD the PBC reference coordinates are now only communicated
after DD repartitioning. This reduces the number of MPI_alltoall
calls from 2 to 1 per step, which can significantly improve
performance at high parallelization.

Added a cycle counter for pull potential.

Added checks for zero pull vectors to avoid div by 0.

Change-Id: Ib89ba9e14eaa887f59a5087135580bc29a20d7d0
src/gromacs/legacyheaders/types/inputrec.h
src/gromacs/mdlib/sim_util.c
src/gromacs/pulling/pull.c
src/gromacs/pulling/pullutil.c
src/gromacs/timing/wallcycle.c
src/gromacs/timing/wallcycle.h