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Commit dbccf50f authored by Mark Friedrichs's avatar Mark Friedrichs
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Fix for OBC Born sum

parent f0cfae42
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Showing with 6 additions and 6 deletions
platforms/opencl/src/kernels/gbsaObc_cpu.cl
View file @ dbccf50f
......@@ -95,7 +95,7 @@ __kernel void computeBornSum(__global float* restrict global_bornSum, __global c
float ratio = LOG(u_ij * RECIP(l_ij));
bornSum += l_ij - u_ij + 0.25f*r*(u_ij2-l_ij2) + (0.50f*invR*ratio) +
(0.25f*params2.y*params2.y*invR)*(l_ij2-u_ij2);
if (params1.x < params2.x-r)
if (params1.x < params2.y-r)
bornSum += 2.0f*(RECIP(params1.x)-l_ij);
}
}
......@@ -146,7 +146,7 @@ __kernel void computeBornSum(__global float* restrict global_bornSum, __global c
float ratio = LOG(u_ij * RECIP(l_ij));
bornSum += l_ij - u_ij + 0.25f*r*(u_ij2-l_ij2) + (0.50f*invR*ratio) +
(0.25f*params2.y*params2.y*invR)*(l_ij2-u_ij2);
if (params1.x < params2.x-r)
if (params1.x < params2.y-r)
bornSum += 2.0f*(RECIP(params1.x)-l_ij);
}
float rScaledRadiusI = r+params1.y;
......@@ -158,7 +158,7 @@ __kernel void computeBornSum(__global float* restrict global_bornSum, __global c
float ratio = LOG(u_ij * RECIP(l_ij));
float term = l_ij - u_ij + 0.25f*r*(u_ij2-l_ij2) + (0.50f*invR*ratio) +
(0.25f*params1.y*params1.y*invR)*(l_ij2-u_ij2);
if (params2.x < params1.x-r)
if (params2.x < params1.y-r)
term += 2.0f*(RECIP(params2.x)-l_ij);
localData[j].bornSum += term;
}
......
platforms/opencl/src/kernels/gbsaObc_default.cl
View file @ dbccf50f
......@@ -90,7 +90,7 @@ void computeBornSum(__global float* restrict global_bornSum, __global const floa
float ratio = LOG(u_ij * RECIP(l_ij));
bornSum += select(0.0f, l_ij - u_ij + 0.25f*r*(u_ij2-l_ij2) + (0.50f*invR*ratio) +
(0.25f*params2.y*params2.y*invR)*(l_ij2-u_ij2), includeInteraction);
bornSum += select(0.0f, 2.0f*(RECIP(params1.x)-l_ij), includeInteraction && params1.x < params2.x-r);
bornSum += select(0.0f, 2.0f*(RECIP(params1.x)-l_ij), includeInteraction && params1.x < params2.y-r);
}
// Sum the forces and write results.
......@@ -153,7 +153,7 @@ void computeBornSum(__global float* restrict global_bornSum, __global const floa
unsigned int includeTerm = (includeInteraction && params1.x < rScaledRadiusJ);
bornSum += select(0.0f, l_ij - u_ij + 0.25f*r*(u_ij2-l_ij2) + (0.50f*invR*ratio) +
(0.25f*params2.y*params2.y*invR)*(l_ij2-u_ij2), includeTerm);
bornSum += select(0.0f, 2.0f*(RECIP(params1.x)-l_ij), includeTerm && params1.x < params2.x-r);
bornSum += select(0.0f, 2.0f*(RECIP(params1.x)-l_ij), includeTerm && params1.x < params2.y-r);
}
float rScaledRadiusI = r+params1.y;
{
......@@ -164,7 +164,7 @@ void computeBornSum(__global float* restrict global_bornSum, __global const floa
float ratio = LOG(u_ij * RECIP(l_ij));
float term = l_ij - u_ij + 0.25f*r*(u_ij2-l_ij2) + (0.50f*invR*ratio) +
(0.25f*params1.y*params1.y*invR)*(l_ij2-u_ij2);
term += select(0.0f, 2.0f*(RECIP(params2.x)-l_ij), params2.x < params1.x-r);
term += select(0.0f, 2.0f*(RECIP(params2.x)-l_ij), params2.x < params1.y-r);
localData[baseLocalAtom+tj+forceBufferOffset].bornSum += select(0.0f, term, includeInteraction && params2.x < rScaledRadiusI);
}
barrier(CLK_LOCAL_MEM_FENCE);
......
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