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Commit bf11baa7 authored by peastman's avatar peastman
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Merge pull request #1509 from peastman/nan 

Fixed error with PME when particles are exactly on top of each other
parents 88eee8cd 04165dc1
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platforms/cuda/src/kernels/coulombLennardJones.cu
View file @ bf11baa7
...@@ -25,6 +25,8 @@ ...@@ -25,6 +25,8 @@
tempForce = -prefactor*(erfAlphaR-alphaR*expAlphaRSqr*TWO_OVER_SQRT_PI); tempForce = -prefactor*(erfAlphaR-alphaR*expAlphaRSqr*TWO_OVER_SQRT_PI);
tempEnergy += -prefactor*erfAlphaR; tempEnergy += -prefactor*erfAlphaR;
} }
else
includeInteraction = false;
} }
else { else {
#if HAS_LENNARD_JONES #if HAS_LENNARD_JONES
......
platforms/opencl/src/kernels/coulombLennardJones.cl
View file @ bf11baa7
...@@ -30,6 +30,8 @@ ...@@ -30,6 +30,8 @@
tempForce = -prefactor*(erfAlphaR-alphaR*expAlphaRSqr*TWO_OVER_SQRT_PI); tempForce = -prefactor*(erfAlphaR-alphaR*expAlphaRSqr*TWO_OVER_SQRT_PI);
tempEnergy += -prefactor*erfAlphaR; tempEnergy += -prefactor*erfAlphaR;
} }
else
includeInteraction = false;
} }
else { else {
#if HAS_LENNARD_JONES #if HAS_LENNARD_JONES
......
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