From 00474ab09dcd9fbecc80287ae0ecd2e5da464a13 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 21 Jul 2017 10:30:11 -0400
Subject: [PATCH] handle one more case where allowing shifted potential with
cutoff 0.0 would create NaNs
---
src/USER-DRUDE/pair_lj_cut_thole_long.cpp | 2 +-
src/USER-MISC/pair_morse_smooth_linear.cpp | 3 ---
2 files changed, 1 insertion(+), 4 deletions(-)
diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp
index a74f51477c..ee9c0744d3 100644
--- a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp
+++ b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp
@@ -417,7 +417,7 @@ double PairLJCutTholeLong::init_one(int i, int j)
lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
- if (offset_flag) {
+ if (offset_flag && (cut_lj[i][j] > 0.0)) {
double ratio = sigma[i][j] / cut_lj[i][j];
offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
} else offset[i][j] = 0.0;
diff --git a/src/USER-MISC/pair_morse_smooth_linear.cpp b/src/USER-MISC/pair_morse_smooth_linear.cpp
index 3e776e7e1c..0035338cd9 100644
--- a/src/USER-MISC/pair_morse_smooth_linear.cpp
+++ b/src/USER-MISC/pair_morse_smooth_linear.cpp
@@ -296,7 +296,6 @@ void PairMorseSmoothLinear::read_restart(FILE *fp)
void PairMorseSmoothLinear::write_restart_settings(FILE *fp)
{
fwrite(&cut_global,sizeof(double),1,fp);
- // fwrite(&offset_flag,sizeof(int),1,fp);
fwrite(&mix_flag,sizeof(int),1,fp);
}
@@ -308,11 +307,9 @@ void PairMorseSmoothLinear::read_restart_settings(FILE *fp)
{
if (comm->me == 0) {
fread(&cut_global,sizeof(double),1,fp);
- // fread(&offset_flag,sizeof(int),1,fp);
fread(&mix_flag,sizeof(int),1,fp);
}
MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
- // MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
}
--
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