From 763a00e8b02e902afe8ccad7c81884b6b12cf387 Mon Sep 17 00:00:00 2001
From: Tim Mattox <timothy.mattox@engilitycorp.com>
Date: Fri, 3 Mar 2017 09:29:17 -0500
Subject: [PATCH] USER-DPD: pair_multi_lucy_rx bugfix for systems with multiple
atom types
---
src/USER-DPD/pair_multi_lucy_rx.cpp | 16 ++++++++--------
1 file changed, 8 insertions(+), 8 deletions(-)
diff --git a/src/USER-DPD/pair_multi_lucy_rx.cpp b/src/USER-DPD/pair_multi_lucy_rx.cpp
index 0a15796666..43d4114741 100644
--- a/src/USER-DPD/pair_multi_lucy_rx.cpp
+++ b/src/USER-DPD/pair_multi_lucy_rx.cpp
@@ -923,15 +923,15 @@ void PairMultiLucyRX::computeLocalDensity()
rho_i += factor;
if (newton_pair || j < nlocal)
rho[j] += factor;
- } else if (rsq < cutsq[itype][jtype]) {
- const double rcut = sqrt(cutsq[itype][jtype]);
- const double tmpFactor = 1.0-sqrt(rsq)/rcut;
- const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor;
- const double factor = (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4;
- rho_i += factor;
- if (newton_pair || j < nlocal)
- rho[j] += factor;
}
+ } else if (rsq < cutsq[itype][jtype]) {
+ const double rcut = sqrt(cutsq[itype][jtype]);
+ const double tmpFactor = 1.0-sqrt(rsq)/rcut;
+ const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor;
+ const double factor = (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4;
+ rho_i += factor;
+ if (newton_pair || j < nlocal)
+ rho[j] += factor;
}
}
--
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