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Commit 5c983283 authored by peastman's avatar peastman
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Fixed a bug that could potentially cause LJ energy to be nan

parent d3469b87
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platforms/opencl/src/kernels/coulombLennardJones.cl
View file @ 5c983283
...@@ -75,7 +75,7 @@ if ((!isExcluded && r2 < CUTOFF_SQUARED) || needCorrection) { ...@@ -75,7 +75,7 @@ if ((!isExcluded && r2 < CUTOFF_SQUARED) || needCorrection) {
real sig6 = sig2*sig2*sig2; real sig6 = sig2*sig2*sig2;
real epssig6 = sig6*(sigmaEpsilon1.y*sigmaEpsilon2.y); real epssig6 = sig6*(sigmaEpsilon1.y*sigmaEpsilon2.y);
tempForce = epssig6*(12.0f*sig6 - 6.0f); tempForce = epssig6*(12.0f*sig6 - 6.0f);
real ljEnergy = select((real) 0, epssig6*(sig6-1), includeInteraction); real ljEnergy = epssig6*(sig6-1);
#if USE_LJ_SWITCH #if USE_LJ_SWITCH
if (r > LJ_SWITCH_CUTOFF) { if (r > LJ_SWITCH_CUTOFF) {
real x = r-LJ_SWITCH_CUTOFF; real x = r-LJ_SWITCH_CUTOFF;
...@@ -85,6 +85,7 @@ if ((!isExcluded && r2 < CUTOFF_SQUARED) || needCorrection) { ...@@ -85,6 +85,7 @@ if ((!isExcluded && r2 < CUTOFF_SQUARED) || needCorrection) {
ljEnergy *= switchValue; ljEnergy *= switchValue;
} }
#endif #endif
ljEnergy = select((real) 0, ljEnergy, includeInteraction);
tempEnergy += ljEnergy; tempEnergy += ljEnergy;
#endif #endif
#if HAS_COULOMB #if HAS_COULOMB
......
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