From 3767b63907a63b8ad2ac7278dbc7ca0d7993d173 Mon Sep 17 00:00:00 2001 From: Berk Hess Date: Thu, 14 Mar 2013 12:13:09 +0100 Subject: [PATCH] corrected grompp rvdw charge-group radii check The grompp note for charge-group radii larger than the buffer size for VdW interactions only checked for rlist, not rlistlong. Fixes #1164 Change-Id: I85a615e6c004503440bcae52c220540a843107d0 --- src/kernel/readir.c | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/kernel/readir.c b/src/kernel/readir.c index e984b2e58a..4b322fda19 100644 --- a/src/kernel/readir.c +++ b/src/kernel/readir.c @@ -3806,11 +3806,12 @@ void check_chargegroup_radii(const gmx_mtop_t *mtop, const t_inputrec *ir, * not be zero at the cut-off. */ if (EVDW_IS_ZERO_AT_CUTOFF(ir->vdwtype) && - rvdw1 + rvdw2 > ir->rlist - ir->rvdw) + rvdw1 + rvdw2 > ir->rlistlong - ir->rvdw) { - sprintf(warn_buf, "The sum of the two largest charge group radii (%f) is larger than rlist (%f) - rvdw (%f)\n", + sprintf(warn_buf, "The sum of the two largest charge group radii (%f) is larger than %s (%f) - rvdw (%f)\n", rvdw1+rvdw2, - ir->rlist, ir->rvdw); + ir->rlistlong > ir->rlist ? "rlistlong" : "rlist", + ir->rlistlong, ir->rvdw); if (ir_NVE(ir)) { warning(wi, warn_buf); -- 2.22.0