From 85b07ef0d4284ea2462a215c0b7cdd7663acace6 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 18 Mar 2015 22:02:37 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13254 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/fix_ave_chunk.cpp | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp index 751596d243..4f5ecc02ff 100644 --- a/src/fix_ave_chunk.cpp +++ b/src/fix_ave_chunk.cpp @@ -719,6 +719,8 @@ void FixAveChunk::end_of_step() // exception is scaleflag = NOSCALE : no normalize by atom count // check last so other options can take precedence + double mvv2e = force->mvv2e; + if (normflag == ALL) { for (m = 0; m < nchunk; m++) { count_many[m] += count_one[m]; @@ -731,7 +733,8 @@ void FixAveChunk::end_of_step() if (count_many[m] > 0.0) for (j = 0; j < nvalues; j++) { if (which[j] == TEMPERATURE) - values_many[m][j] += values_one[m][j] / (cdof + adof*count_many[m]); + values_many[m][j] += mvv2e*values_one[m][j] / + (cdof + adof*count_many[m]); else if (which[j] == DENSITY_NUMBER || which[j] == DENSITY_MASS || scaleflag == NOSCALE) values_many[m][j] += values_one[m][j]; @@ -780,7 +783,7 @@ void FixAveChunk::end_of_step() if (count_sum[m] > 0.0) for (j = 0; j < nvalues; j++) { if (which[j] == TEMPERATURE) - values_sum[m][j] /= (cdof + adof*count_sum[m]); + values_sum[m][j] *= mvv2e / (cdof + adof*count_sum[m]); else if (which[j] == DENSITY_MASS) values_sum[m][j] *= mv2d/repeat; else if (which[j] == DENSITY_NUMBER || scaleflag == NOSCALE)