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Commit 43d61cd1 authored by Peter Eastman's avatar Peter Eastman
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Minor optimization: replaced a few divisions by RECIP() calls

parent b5858a8e
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Showing with 23 additions and 23 deletions
platforms/opencl/src/kernels/gbsaObc_default.cl
View file @ 43d61cd1
...@@ -75,7 +75,7 @@ void computeBornSum(__global float* global_bornSum, __global float4* posq, __glo ...@@ -75,7 +75,7 @@ void computeBornSum(__global float* global_bornSum, __global float4* posq, __glo
float u_ij = RECIP(rScaledRadiusJ); float u_ij = RECIP(rScaledRadiusJ);
float l_ij2 = l_ij*l_ij; float l_ij2 = l_ij*l_ij;
float u_ij2 = u_ij*u_ij; float u_ij2 = u_ij*u_ij;
float ratio = LOG(u_ij / l_ij); float ratio = LOG(u_ij * RECIP(l_ij));
bornSum += l_ij - u_ij + 0.25f*r*(u_ij2-l_ij2) + (0.50f*invR*ratio) + 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); (0.25f*params2.y*params2.y*invR)*(l_ij2-u_ij2);
if (params1.x < params2.x-r) if (params1.x < params2.x-r)
...@@ -143,7 +143,7 @@ void computeBornSum(__global float* global_bornSum, __global float4* posq, __glo ...@@ -143,7 +143,7 @@ void computeBornSum(__global float* global_bornSum, __global float4* posq, __glo
float u_ij = RECIP(rScaledRadiusJ); float u_ij = RECIP(rScaledRadiusJ);
float l_ij2 = l_ij*l_ij; float l_ij2 = l_ij*l_ij;
float u_ij2 = u_ij*u_ij; float u_ij2 = u_ij*u_ij;
float ratio = LOG(u_ij / l_ij); float ratio = LOG(u_ij * RECIP(l_ij));
bornSum += l_ij - u_ij + 0.25f*r*(u_ij2-l_ij2) + (0.50f*invR*ratio) + 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); (0.25f*params2.y*params2.y*invR)*(l_ij2-u_ij2);
if (params1.x < params2.x-r) if (params1.x < params2.x-r)
...@@ -155,7 +155,7 @@ void computeBornSum(__global float* global_bornSum, __global float4* posq, __glo ...@@ -155,7 +155,7 @@ void computeBornSum(__global float* global_bornSum, __global float4* posq, __glo
float u_ij = RECIP(rScaledRadiusI); float u_ij = RECIP(rScaledRadiusI);
float l_ij2 = l_ij*l_ij; float l_ij2 = l_ij*l_ij;
float u_ij2 = u_ij*u_ij; float u_ij2 = u_ij*u_ij;
float ratio = LOG(u_ij / l_ij); 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) + 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); (0.25f*params1.y*params1.y*invR)*(l_ij2-u_ij2);
if (params2.x < params1.x-r) if (params2.x < params1.x-r)
...@@ -247,12 +247,12 @@ void computeGBSAForce1(__global float4* forceBuffers, __global float* energyBuff ...@@ -247,12 +247,12 @@ void computeGBSAForce1(__global float4* forceBuffers, __global float* energyBuff
float r = RECIP(invR); float r = RECIP(invR);
float bornRadius2 = localData[baseLocalAtom+j].bornRadius; float bornRadius2 = localData[baseLocalAtom+j].bornRadius;
float alpha2_ij = bornRadius1*bornRadius2; float alpha2_ij = bornRadius1*bornRadius2;
float D_ij = r2/(4.0f*alpha2_ij); float D_ij = r2*RECIP(4.0f*alpha2_ij);
float expTerm = EXP(-D_ij); float expTerm = EXP(-D_ij);
float denominator2 = r2 + alpha2_ij*expTerm; float denominator2 = r2 + alpha2_ij*expTerm;
float denominator = SQRT(denominator2); float denominator = SQRT(denominator2);
float tempEnergy = (PREFACTOR*posq1.w*posq2.w)/denominator; float tempEnergy = (PREFACTOR*posq1.w*posq2.w)*RECIP(denominator);
float Gpol = tempEnergy/denominator2; float Gpol = tempEnergy*RECIP(denominator2);
float dGpol_dalpha2_ij = -0.5f*Gpol*expTerm*(1.0f+D_ij); float dGpol_dalpha2_ij = -0.5f*Gpol*expTerm*(1.0f+D_ij);
force.w += dGpol_dalpha2_ij*bornRadius2; force.w += dGpol_dalpha2_ij*bornRadius2;
float dEdR = Gpol*(1.0f - 0.25f*expTerm); float dEdR = Gpol*(1.0f - 0.25f*expTerm);
...@@ -321,12 +321,12 @@ void computeGBSAForce1(__global float4* forceBuffers, __global float* energyBuff ...@@ -321,12 +321,12 @@ void computeGBSAForce1(__global float4* forceBuffers, __global float* energyBuff
float r = RECIP(invR); float r = RECIP(invR);
float bornRadius2 = localData[baseLocalAtom+tj].bornRadius; float bornRadius2 = localData[baseLocalAtom+tj].bornRadius;
float alpha2_ij = bornRadius1*bornRadius2; float alpha2_ij = bornRadius1*bornRadius2;
float D_ij = r2/(4.0f*alpha2_ij); float D_ij = r2*RECIP(4.0f*alpha2_ij);
float expTerm = EXP(-D_ij); float expTerm = EXP(-D_ij);
float denominator2 = r2 + alpha2_ij*expTerm; float denominator2 = r2 + alpha2_ij*expTerm;
float denominator = SQRT(denominator2); float denominator = SQRT(denominator2);
float tempEnergy = (PREFACTOR*posq1.w*posq2.w)/denominator; float tempEnergy = (PREFACTOR*posq1.w*posq2.w)*RECIP(denominator);
float Gpol = tempEnergy/denominator2; float Gpol = tempEnergy*RECIP(denominator2);
float dGpol_dalpha2_ij = -0.5f*Gpol*expTerm*(1.0f+D_ij); float dGpol_dalpha2_ij = -0.5f*Gpol*expTerm*(1.0f+D_ij);
force.w += dGpol_dalpha2_ij*bornRadius2; force.w += dGpol_dalpha2_ij*bornRadius2;
float dEdR = Gpol*(1.0f - 0.25f*expTerm); float dEdR = Gpol*(1.0f - 0.25f*expTerm);
......
platforms/opencl/src/kernels/gbsaObc_nvidia.cl
View file @ 43d61cd1
...@@ -75,7 +75,7 @@ void computeBornSum(__global float* global_bornSum, __global float4* posq, __glo ...@@ -75,7 +75,7 @@ void computeBornSum(__global float* global_bornSum, __global float4* posq, __glo
float u_ij = RECIP(rScaledRadiusJ); float u_ij = RECIP(rScaledRadiusJ);
float l_ij2 = l_ij*l_ij; float l_ij2 = l_ij*l_ij;
float u_ij2 = u_ij*u_ij; float u_ij2 = u_ij*u_ij;
float ratio = LOG(u_ij / l_ij); float ratio = LOG(u_ij * RECIP(l_ij));
bornSum += l_ij - u_ij + 0.25f*r*(u_ij2-l_ij2) + (0.50f*invR*ratio) + 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); (0.25f*params2.y*params2.y*invR)*(l_ij2-u_ij2);
if (params1.x < params2.x-r) if (params1.x < params2.x-r)
...@@ -140,7 +140,7 @@ void computeBornSum(__global float* global_bornSum, __global float4* posq, __glo ...@@ -140,7 +140,7 @@ void computeBornSum(__global float* global_bornSum, __global float4* posq, __glo
float u_ij = RECIP(rScaledRadiusJ); float u_ij = RECIP(rScaledRadiusJ);
float l_ij2 = l_ij*l_ij; float l_ij2 = l_ij*l_ij;
float u_ij2 = u_ij*u_ij; float u_ij2 = u_ij*u_ij;
float ratio = LOG(u_ij / l_ij); float ratio = LOG(u_ij * RECIP(l_ij));
bornSum += l_ij - u_ij + 0.25f*r*(u_ij2-l_ij2) + (0.50f*invR*ratio) + 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); (0.25f*params2.y*params2.y*invR)*(l_ij2-u_ij2);
if (params1.x < params2.x-r) if (params1.x < params2.x-r)
...@@ -152,7 +152,7 @@ void computeBornSum(__global float* global_bornSum, __global float4* posq, __glo ...@@ -152,7 +152,7 @@ void computeBornSum(__global float* global_bornSum, __global float4* posq, __glo
float u_ij = RECIP(rScaledRadiusI); float u_ij = RECIP(rScaledRadiusI);
float l_ij2 = l_ij*l_ij; float l_ij2 = l_ij*l_ij;
float u_ij2 = u_ij*u_ij; float u_ij2 = u_ij*u_ij;
float ratio = LOG(u_ij / l_ij); 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) + 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); (0.25f*params1.y*params1.y*invR)*(l_ij2-u_ij2);
if (params2.x < params1.x-r) if (params2.x < params1.x-r)
...@@ -208,7 +208,7 @@ void computeBornSum(__global float* global_bornSum, __global float4* posq, __glo ...@@ -208,7 +208,7 @@ void computeBornSum(__global float* global_bornSum, __global float4* posq, __glo
float u_ij = RECIP(rScaledRadiusJ); float u_ij = RECIP(rScaledRadiusJ);
float l_ij2 = l_ij*l_ij; float l_ij2 = l_ij*l_ij;
float u_ij2 = u_ij*u_ij; float u_ij2 = u_ij*u_ij;
float ratio = LOG(u_ij / l_ij); float ratio = LOG(u_ij * RECIP(l_ij));
bornSum += l_ij - u_ij + 0.25f*r*(u_ij2-l_ij2) + (0.50f*invR*ratio) + 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); (0.25f*params2.y*params2.y*invR)*(l_ij2-u_ij2);
if (params1.x < params2.x-r) if (params1.x < params2.x-r)
...@@ -220,7 +220,7 @@ void computeBornSum(__global float* global_bornSum, __global float4* posq, __glo ...@@ -220,7 +220,7 @@ void computeBornSum(__global float* global_bornSum, __global float4* posq, __glo
float u_ij = RECIP(rScaledRadiusI); float u_ij = RECIP(rScaledRadiusI);
float l_ij2 = l_ij*l_ij; float l_ij2 = l_ij*l_ij;
float u_ij2 = u_ij*u_ij; float u_ij2 = u_ij*u_ij;
float ratio = LOG(u_ij / l_ij); 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) + 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); (0.25f*params1.y*params1.y*invR)*(l_ij2-u_ij2);
if (params2.x < params1.x-r) if (params2.x < params1.x-r)
...@@ -307,12 +307,12 @@ void computeGBSAForce1(__global float4* forceBuffers, __global float* energyBuff ...@@ -307,12 +307,12 @@ void computeGBSAForce1(__global float4* forceBuffers, __global float* energyBuff
float r = RECIP(invR); float r = RECIP(invR);
float bornRadius2 = localData[tbx+j].bornRadius; float bornRadius2 = localData[tbx+j].bornRadius;
float alpha2_ij = bornRadius1*bornRadius2; float alpha2_ij = bornRadius1*bornRadius2;
float D_ij = r2/(4.0f*alpha2_ij); float D_ij = r2*RECIP(4.0f*alpha2_ij);
float expTerm = EXP(-D_ij); float expTerm = EXP(-D_ij);
float denominator2 = r2 + alpha2_ij*expTerm; float denominator2 = r2 + alpha2_ij*expTerm;
float denominator = SQRT(denominator2); float denominator = SQRT(denominator2);
float tempEnergy = (PREFACTOR*posq1.w*posq2.w)/denominator; float tempEnergy = (PREFACTOR*posq1.w*posq2.w)*RECIP(denominator);
float Gpol = tempEnergy/denominator2; float Gpol = tempEnergy*RECIP(denominator2);
float dGpol_dalpha2_ij = -0.5f*Gpol*expTerm*(1.0f+D_ij); float dGpol_dalpha2_ij = -0.5f*Gpol*expTerm*(1.0f+D_ij);
force.w += dGpol_dalpha2_ij*bornRadius2; force.w += dGpol_dalpha2_ij*bornRadius2;
float dEdR = Gpol*(1.0f - 0.25f*expTerm); float dEdR = Gpol*(1.0f - 0.25f*expTerm);
...@@ -376,12 +376,12 @@ void computeGBSAForce1(__global float4* forceBuffers, __global float* energyBuff ...@@ -376,12 +376,12 @@ void computeGBSAForce1(__global float4* forceBuffers, __global float* energyBuff
float r = RECIP(invR); float r = RECIP(invR);
float bornRadius2 = localData[tbx+j].bornRadius; float bornRadius2 = localData[tbx+j].bornRadius;
float alpha2_ij = bornRadius1*bornRadius2; float alpha2_ij = bornRadius1*bornRadius2;
float D_ij = r2/(4.0f*alpha2_ij); float D_ij = r2*RECIP(4.0f*alpha2_ij);
float expTerm = EXP(-D_ij); float expTerm = EXP(-D_ij);
float denominator2 = r2 + alpha2_ij*expTerm; float denominator2 = r2 + alpha2_ij*expTerm;
float denominator = SQRT(denominator2); float denominator = SQRT(denominator2);
float tempEnergy = (PREFACTOR*posq1.w*posq2.w)/denominator; float tempEnergy = (PREFACTOR*posq1.w*posq2.w)*RECIP(denominator);
float Gpol = tempEnergy/denominator2; float Gpol = tempEnergy*RECIP(denominator2);
float dGpol_dalpha2_ij = -0.5f*Gpol*expTerm*(1.0f+D_ij); float dGpol_dalpha2_ij = -0.5f*Gpol*expTerm*(1.0f+D_ij);
force.w += dGpol_dalpha2_ij*bornRadius2; force.w += dGpol_dalpha2_ij*bornRadius2;
float dEdR = Gpol*(1.0f - 0.25f*expTerm); float dEdR = Gpol*(1.0f - 0.25f*expTerm);
...@@ -442,12 +442,12 @@ void computeGBSAForce1(__global float4* forceBuffers, __global float* energyBuff ...@@ -442,12 +442,12 @@ void computeGBSAForce1(__global float4* forceBuffers, __global float* energyBuff
float r = RECIP(invR); float r = RECIP(invR);
float bornRadius2 = localData[tbx+tj].bornRadius; float bornRadius2 = localData[tbx+tj].bornRadius;
float alpha2_ij = bornRadius1*bornRadius2; float alpha2_ij = bornRadius1*bornRadius2;
float D_ij = r2/(4.0f*alpha2_ij); float D_ij = r2*RECIP(4.0f*alpha2_ij);
float expTerm = EXP(-D_ij); float expTerm = EXP(-D_ij);
float denominator2 = r2 + alpha2_ij*expTerm; float denominator2 = r2 + alpha2_ij*expTerm;
float denominator = SQRT(denominator2); float denominator = SQRT(denominator2);
float tempEnergy = (PREFACTOR*posq1.w*posq2.w)/denominator; float tempEnergy = (PREFACTOR*posq1.w*posq2.w)*RECIP(denominator);
float Gpol = tempEnergy/denominator2; float Gpol = tempEnergy*RECIP(denominator2);
float dGpol_dalpha2_ij = -0.5f*Gpol*expTerm*(1.0f+D_ij); float dGpol_dalpha2_ij = -0.5f*Gpol*expTerm*(1.0f+D_ij);
force.w += dGpol_dalpha2_ij*bornRadius2; force.w += dGpol_dalpha2_ij*bornRadius2;
float dEdR = Gpol*(1.0f - 0.25f*expTerm); float dEdR = Gpol*(1.0f - 0.25f*expTerm);
......
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