From 812787acfe026b638448e523949f6f64a4e2ea5f Mon Sep 17 00:00:00 2001 From: Mark Abraham Date: Tue, 7 Jul 2015 15:08:54 +0200 Subject: [PATCH 1/1] Give bTypePerturbed a valid initial value Commit a6ae71b202 didn't do this correctly, so FEP with LJPME has had broken PME load estimates (only). Change-Id: I88235c34b499e6dfca650138d66cdc17bd40afb4 --- src/gromacs/mdlib/perf_est.c | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/gromacs/mdlib/perf_est.c b/src/gromacs/mdlib/perf_est.c index c7382ab1ed..67a12850c1 100644 --- a/src/gromacs/mdlib/perf_est.c +++ b/src/gromacs/mdlib/perf_est.c @@ -3,7 +3,7 @@ * * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2008, The GROMACS development team. - * Copyright (c) 2012,2014, by the GROMACS development team, led by + * Copyright (c) 2012,2014,2015, by the GROMACS development team, led by * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, * and including many others, as listed in the AUTHORS file in the * top-level source directory and at http://www.gromacs.org. @@ -180,6 +180,7 @@ static void pp_group_load(gmx_mtop_t *mtop, t_inputrec *ir, matrix box, nq = 0; nlj = 0; *bChargePerturbed = FALSE; + *bTypePerturbed = FALSE; for (mb = 0; mb < mtop->nmolblock; mb++) { molt = &mtop->moltype[mtop->molblock[mb].type]; @@ -294,6 +295,7 @@ static void pp_verlet_load(gmx_mtop_t *mtop, t_inputrec *ir, matrix box, nqlj = 0; nq = 0; *bChargePerturbed = FALSE; + *bTypePerturbed = FALSE; for (mb = 0; mb < mtop->nmolblock; mb++) { molt = &mtop->moltype[mtop->molblock[mb].type]; -- 2.22.0