From c24e316baaa68e684d0bdd12c97f94301406bcd5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 22 Jul 2017 23:15:01 -0400
Subject: [PATCH] avoid floating point overflows in iterative solvers of fix
shake
---
src/RIGID/fix_shake.cpp | 20 ++++++++++++++++++++
1 file changed, 20 insertions(+)
diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index 36f56aa295..f08228f3d3 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -1617,6 +1617,12 @@ void FixShake::shake3(int m)
lamda01 = lamda01_new;
lamda02 = lamda02_new;
+
+ // stop iterations before we have a floating point overflow
+ // max double is < 1.0e308, so 1e150 is a reasonable cutoff
+
+ if (fabs(lamda01) > 1e150 || fabs(lamda02) > 1e150) done = 1;
+
niter++;
}
@@ -1854,6 +1860,13 @@ void FixShake::shake4(int m)
lamda01 = lamda01_new;
lamda02 = lamda02_new;
lamda03 = lamda03_new;
+
+ // stop iterations before we have a floating point overflow
+ // max double is < 1.0e308, so 1e150 is a reasonable cutoff
+
+ if (fabs(lamda01) > 1e150 || fabs(lamda02) > 1e150
+ || fabs(lamda03) > 1e150) done = 1;
+
niter++;
}
@@ -2097,6 +2110,13 @@ void FixShake::shake3angle(int m)
lamda01 = lamda01_new;
lamda02 = lamda02_new;
lamda12 = lamda12_new;
+
+ // stop iterations before we have a floating point overflow
+ // max double is < 1.0e308, so 1e150 is a reasonable cutoff
+
+ if (fabs(lamda01) > 1e150 || fabs(lamda02) > 1e150
+ || fabs(lamda12) > 1e150) done = 1;
+
niter++;
}
--
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