fix off-by-one bug

2022-05-28 09:23:08 -04:00
parent a8eb248b1e
commit e8dfb2fc38
1 changed files with 5 additions and 5 deletions
--- 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