From e8dfb2fc38c9a40cdb1cbce011e1d8f0d242d252 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 28 May 2022 09:23:08 -0400 Subject: [PATCH] fix off-by-one bug --- src/AMOEBA/pair_amoeba.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp index d4aa4d6d80..5c12dc419c 100644 --- a/src/AMOEBA/pair_amoeba.cpp +++ b/src/AMOEBA/pair_amoeba.cpp @@ -453,11 +453,11 @@ void PairAmoeba::compute(int eflag, int vflag) // store energy components for output by compute pair command pvector[0] = ehal; - pvector[2] = erepulse; - pvector[3] = edisp; - pvector[4] = empole; - pvector[5] = epolar; - pvector[6] = eqxfer; + pvector[1] = erepulse; + pvector[2] = edisp; + pvector[3] = empole; + pvector[4] = epolar; + pvector[5] = eqxfer; // energy & virial summations