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Commit 68446fd0 authored by Mark Friedrichs's avatar Mark Friedrichs
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Zero force contribution if index i or j > no. particles

parent 7943a339
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Showing with 4 additions and 4 deletions
platforms/cuda/src/kernels/kCalculateObcGbsaForces2.h
View file @ 68446fd0
......@@ -120,7 +120,7 @@ void METHOD_NAME(kCalculateObcGbsa, Forces2_kernel)(unsigned int* workUnit)
#elif defined USE_CUTOFF
if (a.x >= rScaledRadiusJ || r2 > cSim.nonbondedCutoffSqr)
#else
if (a.x >= rScaledRadiusJ)
if (a.x >= rScaledRadiusJ || i >= cSim.atoms || x+j >= cSim.atoms )
#endif
{
dE = 0.0f;
......@@ -222,7 +222,7 @@ void METHOD_NAME(kCalculateObcGbsa, Forces2_kernel)(unsigned int* workUnit)
#elif defined USE_CUTOFF
if (a.x >= rScaledRadiusJ || r2 > cSim.nonbondedCutoffSqr)
#else
if (a.x >= rScaledRadiusJ)
if (a.x >= rScaledRadiusJ || i >= cSim.atoms || y+tj >= cSim.atoms )
#endif
{
dE = 0.0f;
......@@ -250,7 +250,7 @@ void METHOD_NAME(kCalculateObcGbsa, Forces2_kernel)(unsigned int* workUnit)
#elif defined USE_CUTOFF
if (rj >= rScaledRadiusI || r2 > cSim.nonbondedCutoffSqr)
#else
if (rj >= rScaledRadiusI)
if (rj >= rScaledRadiusI || i >= cSim.atoms || y+tj >= cSim.atoms )
#endif
{
dE = 0.0f;
......@@ -320,7 +320,7 @@ void METHOD_NAME(kCalculateObcGbsa, Forces2_kernel)(unsigned int* workUnit)
#elif defined USE_CUTOFF
if (a.x >= rScaledRadiusJ || r2 > cSim.nonbondedCutoffSqr)
#else
if (a.x >= rScaledRadiusJ)
if (a.x >= rScaledRadiusJ || i >= cSim.atoms || y+j >= cSim.atoms )
#endif
{
dE = 0.0f;
......
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