From 811757462b8b51b084d48cc4b88187163004e3ca Mon Sep 17 00:00:00 2001 From: Berk Hess Date: Mon, 9 Mar 2015 17:27:34 +0100 Subject: [PATCH] Added update x copy-back to update timer Change-Id: I0f5c17722512e21bbb3cbddd022b1a8769b08595 --- src/gromacs/mdlib/update.cpp | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/src/gromacs/mdlib/update.cpp b/src/gromacs/mdlib/update.cpp index d5d18d2ab4..140c2e3d37 100644 --- a/src/gromacs/mdlib/update.cpp +++ b/src/gromacs/mdlib/update.cpp @@ -1721,6 +1721,13 @@ void update_constraints(FILE *fplog, if (!(bFirstHalf)) /* in the first half of vv, no shift. */ { + /* NOTE This part of the update actually does not belong with + * the constraints, since we also call it without constraints. + * But currently we always integrate to a temporary buffer and + * then copy the results back here. + */ + wallcycle_start_nocount(wcycle, ewcUPDATE); + if (graph && (graph->nnodes > 0)) { unshift_x(graph, state->box, state->x, upd->xp); @@ -1745,6 +1752,7 @@ void update_constraints(FILE *fplog, copy_rvec(upd->xp[i], state->x[i]); } } + wallcycle_stop(wcycle, ewcUPDATE); dump_it_all(fplog, "After unshift", state->natoms, state->x, upd->xp, state->v, force); -- 2.22.0