From c0cfceb95c1cb8cf889cf607331bf358f36169f6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 29 May 2019 14:03:00 -0400 Subject: [PATCH] fix off-by-one errors --- src/USER-QUIP/pair_quip.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/USER-QUIP/pair_quip.cpp b/src/USER-QUIP/pair_quip.cpp index 55bc587094..c05f2d6871 100644 --- a/src/USER-QUIP/pair_quip.cpp +++ b/src/USER-QUIP/pair_quip.cpp @@ -107,14 +107,14 @@ void PairQUIP::compute(int eflag, int vflag) jnum = numneigh[i]; for (jj = 0; jj < jnum; jj++) { - quip_neigh[iquip] = (jlist[jj] & NEIGHMASK) + 1; - iquip++; + quip_neigh[iquip] = (jlist[jj] & NEIGHMASK) + 1; + iquip++; } } atomic_numbers = new int[ntotal]; for (ii = 0; ii < ntotal; ii++) - atomic_numbers[ii] = map[type[ii]-1]; + atomic_numbers[ii] = map[type[ii]]; quip_local_e = new double [ntotal]; quip_force = new double [ntotal*3]; @@ -239,7 +239,7 @@ void PairQUIP::allocate() setflag = memory->create(setflag,n+1,n+1,"pair:setflag"); cutsq = memory->create(cutsq,n+1,n+1,"pair:cutsq"); - map = new int[n]; + map = new int[n+1]; } void PairQUIP::coeff(int narg, char **arg)