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Commit 70099528 authored by Mark Friedrichs's avatar Mark Friedrichs
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Accumulation of Born force was incorrect in USE_OUTPUT_BUFFER_PER_WARP block... 

Accumulation of Born force was incorrect in USE_OUTPUT_BUFFER_PER_WARP block w/ cell coordinates  x != y
parent 0a5680a7
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Showing with 6 additions and 2 deletions
platforms/cuda/src/kernels/kCalculateCDLJObcGbsaForces1.h
View file @ 70099528
......@@ -124,6 +124,7 @@ __global__ void METHOD_NAME(kCalculateCDLJObcGbsa, Forces1_kernel)(unsigned int*
#endif
#else
float factorX = apos.w * psA[j].q * invR;
dEdR += factorX;
/* E */
CDLJObcGbsa_energy += factorX;
......@@ -214,6 +215,7 @@ __global__ void METHOD_NAME(kCalculateCDLJObcGbsa, Forces1_kernel)(unsigned int*
#endif
#else
float factorX = apos.w * psA[j].q * invR;
dEdR += factorX;
/* E */
CDLJObcGbsa_energy += factorX;
......@@ -361,6 +363,7 @@ __global__ void METHOD_NAME(kCalculateCDLJObcGbsa, Forces1_kernel)(unsigned int*
#endif
#else
float factorX = apos.w * psA[tj].q * invR;
dEdR += factorX;
/* E */
CDLJObcGbsa_energy += factorX;
......@@ -449,6 +452,7 @@ __global__ void METHOD_NAME(kCalculateCDLJObcGbsa, Forces1_kernel)(unsigned int*
#endif
#else
float factorX = apos.w * psA[j].q * invR;
dEdR += factorX;
/* E */
CDLJObcGbsa_energy += factorX;
......@@ -664,7 +668,7 @@ __global__ void METHOD_NAME(kCalculateCDLJObcGbsa, Forces1_kernel)(unsigned int*
of.z += af.z;
of.w += af.w;
cSim.pForce4a[offset] = of;
cSim.pBornForce[offset] = af.w;
cSim.pBornForce[offset] = of.w;
offset = y + tgx + warp*cSim.stride;
of = cSim.pForce4a[offset];
of.x += sA[threadIdx.x].fx;
......@@ -672,7 +676,7 @@ __global__ void METHOD_NAME(kCalculateCDLJObcGbsa, Forces1_kernel)(unsigned int*
of.z += sA[threadIdx.x].fz;
of.w += sA[threadIdx.x].fb;
cSim.pForce4a[offset] = of;
cSim.pBornForce[offset] = af.w;
cSim.pBornForce[offset] = of.w;
#else
unsigned int offset = x + tgx + (y >> GRIDBITS) * cSim.stride;
cSim.pForce4a[offset] = af;
......
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