Fixed error with PME when particles are exactly on top of each other

04165dc1 · peastman · 88eee8cd · 04165dc1 · 04165dc1
Commit 04165dc1 authored Jun 06, 2016 by peastman
Showing with 4 additions and 0 deletions

platforms/cuda/src/kernels/coulombLennardJones.cu platforms/cuda/src/kernels/coulombLennardJones.cu +2 -0

platforms/opencl/src/kernels/coulombLennardJones.cl platforms/opencl/src/kernels/coulombLennardJones.cl +2 -0

No files found.
--- a/platforms/cuda/src/kernels/coulombLennardJones.cu
+++ b/platforms/cuda/src/kernels/coulombLennardJones.cu
@@ -25,6 +25,8 @@
            tempForce = -prefactor*(erfAlphaR-alphaR*expAlphaRSqr*TWO_OVER_SQRT_PI);
            tempEnergy += -prefactor*erfAlphaR;
        }
+        else
+            includeInteraction = false;
    }
    else {
 #if HAS_LENNARD_JONES

--- a/platforms/opencl/src/kernels/coulombLennardJones.cl
+++ b/platforms/opencl/src/kernels/coulombLennardJones.cl
@@ -30,6 +30,8 @@
            tempForce = -prefactor*(erfAlphaR-alphaR*expAlphaRSqr*TWO_OVER_SQRT_PI);
            tempEnergy += -prefactor*erfAlphaR;
        }
+        else
+            includeInteraction = false;
    }
    else {
 #if HAS_LENNARD_JONES