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Commit 9294047f authored by Mark Friedrichs's avatar Mark Friedrichs
Browse files

Fix for GbsaObc Born force w/ cutoffs

parent b9b7b40d
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Showing with 10 additions and 5 deletions
platforms/opencl/src/kernels/gbsaObc_default.cl
View file @ 9294047f
...@@ -274,12 +274,13 @@ void computeGBSAForce1(__global float4* forceBuffers, __global float* energyBuff ...@@ -274,12 +274,13 @@ void computeGBSAForce1(__global float4* forceBuffers, __global float* energyBuff
float tempEnergy = (PREFACTOR*posq1.w*posq2.w)*RECIP(denominator); float tempEnergy = (PREFACTOR*posq1.w*posq2.w)*RECIP(denominator);
float Gpol = tempEnergy*RECIP(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 += select(0.0f, dGpol_dalpha2_ij*bornRadius2, includeInteraction);
float dEdR = Gpol*(1.0f - 0.25f*expTerm); float dEdR = Gpol*(1.0f - 0.25f*expTerm);
#ifdef USE_CUTOFF #ifdef USE_CUTOFF
dEdR = select(dEdR, 0.0f, r2 > CUTOFF_SQUARED); dEdR = select(dEdR, 0.0f, r2 > CUTOFF_SQUARED);
tempEnergy = select(tempEnergy, 0.0f, r2 > CUTOFF_SQUARED); tempEnergy = select(tempEnergy, 0.0f, r2 > CUTOFF_SQUARED);
dGpol_dalpha2_ij = select(dGpol_dalpha2_ij, 0.0f, r2 > CUTOFF_SQUARED);
#endif #endif
force.w += select(0.0f, dGpol_dalpha2_ij*bornRadius2, includeInteraction);
energy += select(0.0f, 0.5f*tempEnergy, includeInteraction); energy += select(0.0f, 0.5f*tempEnergy, includeInteraction);
delta.xyz *= select(0.0f, dEdR, includeInteraction); delta.xyz *= select(0.0f, dEdR, includeInteraction);
force.xyz -= delta.xyz; force.xyz -= delta.xyz;
...@@ -342,12 +343,13 @@ void computeGBSAForce1(__global float4* forceBuffers, __global float* energyBuff ...@@ -342,12 +343,13 @@ void computeGBSAForce1(__global float4* forceBuffers, __global float* energyBuff
float tempEnergy = (PREFACTOR*posq1.w*posq2.w)*RECIP(denominator); float tempEnergy = (PREFACTOR*posq1.w*posq2.w)*RECIP(denominator);
float Gpol = tempEnergy*RECIP(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 += select(0.0f, dGpol_dalpha2_ij*bornRadius2, includeInteraction);
float dEdR = Gpol*(1.0f - 0.25f*expTerm); float dEdR = Gpol*(1.0f - 0.25f*expTerm);
#ifdef USE_CUTOFF #ifdef USE_CUTOFF
dEdR = select(dEdR, 0.0f, r2 > CUTOFF_SQUARED); dEdR = select(dEdR, 0.0f, r2 > CUTOFF_SQUARED);
tempEnergy = select(tempEnergy, 0.0f, r2 > CUTOFF_SQUARED); tempEnergy = select(tempEnergy, 0.0f, r2 > CUTOFF_SQUARED);
dGpol_dalpha2_ij = select(dGpol_dalpha2_ij, 0.0f, r2 > CUTOFF_SQUARED);
#endif #endif
force.w += select(0.0f, dGpol_dalpha2_ij*bornRadius2, includeInteraction);
energy += select(0.0f, tempEnergy, includeInteraction); energy += select(0.0f, tempEnergy, includeInteraction);
delta.xyz *= select(0.0f, dEdR, includeInteraction); delta.xyz *= select(0.0f, dEdR, includeInteraction);
force.xyz -= delta.xyz; force.xyz -= delta.xyz;
......
platforms/opencl/src/kernels/gbsaObc_nvidia.cl
View file @ 9294047f
...@@ -340,14 +340,15 @@ void computeGBSAForce1(__global float4* forceBuffers, __global float* energyBuff ...@@ -340,14 +340,15 @@ void computeGBSAForce1(__global float4* forceBuffers, __global float* energyBuff
float tempEnergy = (PREFACTOR*posq1.w*posq2.w)*RECIP(denominator); float tempEnergy = (PREFACTOR*posq1.w*posq2.w)*RECIP(denominator);
float Gpol = tempEnergy*RECIP(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;
float dEdR = Gpol*(1.0f - 0.25f*expTerm); float dEdR = Gpol*(1.0f - 0.25f*expTerm);
#ifdef USE_CUTOFF #ifdef USE_CUTOFF
if (r2 > CUTOFF_SQUARED) { if (r2 > CUTOFF_SQUARED) {
dEdR = 0.0f; dEdR = 0.0f;
tempEnergy = 0.0f; tempEnergy = 0.0f;
dGpol_dalpha2_ij = 0.0f;
} }
#endif #endif
force.w += dGpol_dalpha2_ij*bornRadius2;
energy += 0.5f*tempEnergy; energy += 0.5f*tempEnergy;
delta.xyz *= dEdR; delta.xyz *= dEdR;
force.xyz -= delta.xyz; force.xyz -= delta.xyz;
...@@ -409,7 +410,6 @@ void computeGBSAForce1(__global float4* forceBuffers, __global float* energyBuff ...@@ -409,7 +410,6 @@ void computeGBSAForce1(__global float4* forceBuffers, __global float* energyBuff
float tempEnergy = (PREFACTOR*posq1.w*posq2.w)*RECIP(denominator); float tempEnergy = (PREFACTOR*posq1.w*posq2.w)*RECIP(denominator);
float Gpol = tempEnergy*RECIP(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;
float dEdR = Gpol*(1.0f - 0.25f*expTerm); float dEdR = Gpol*(1.0f - 0.25f*expTerm);
#ifdef USE_CUTOFF #ifdef USE_CUTOFF
if (atom1 >= NUM_ATOMS || y*TILE_SIZE+j >= NUM_ATOMS || r2 > CUTOFF_SQUARED) { if (atom1 >= NUM_ATOMS || y*TILE_SIZE+j >= NUM_ATOMS || r2 > CUTOFF_SQUARED) {
...@@ -417,9 +417,11 @@ void computeGBSAForce1(__global float4* forceBuffers, __global float* energyBuff ...@@ -417,9 +417,11 @@ void computeGBSAForce1(__global float4* forceBuffers, __global float* energyBuff
if (atom1 >= NUM_ATOMS || y*TILE_SIZE+j >= NUM_ATOMS) { if (atom1 >= NUM_ATOMS || y*TILE_SIZE+j >= NUM_ATOMS) {
#endif #endif
dEdR = 0.0f; dEdR = 0.0f;
dGpol_dalpha2_ij = 0.0f;
tempEnergy = 0.0f; tempEnergy = 0.0f;
} }
energy += tempEnergy; energy += tempEnergy;
force.w += dGpol_dalpha2_ij*bornRadius2;
delta.xyz *= dEdR; delta.xyz *= dEdR;
force.xyz -= delta.xyz; force.xyz -= delta.xyz;
tempBuffer[get_local_id(0)] = (float4) (delta.xyz, dGpol_dalpha2_ij*bornRadius1); tempBuffer[get_local_id(0)] = (float4) (delta.xyz, dGpol_dalpha2_ij*bornRadius1);
...@@ -472,14 +474,15 @@ void computeGBSAForce1(__global float4* forceBuffers, __global float* energyBuff ...@@ -472,14 +474,15 @@ void computeGBSAForce1(__global float4* forceBuffers, __global float* energyBuff
float tempEnergy = (PREFACTOR*posq1.w*posq2.w)*RECIP(denominator); float tempEnergy = (PREFACTOR*posq1.w*posq2.w)*RECIP(denominator);
float Gpol = tempEnergy*RECIP(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;
float dEdR = Gpol*(1.0f - 0.25f*expTerm); float dEdR = Gpol*(1.0f - 0.25f*expTerm);
#ifdef USE_CUTOFF #ifdef USE_CUTOFF
if (r2 > CUTOFF_SQUARED) { if (r2 > CUTOFF_SQUARED) {
dEdR = 0.0f; dEdR = 0.0f;
tempEnergy = 0.0f; tempEnergy = 0.0f;
dGpol_dalpha2_ij = 0.0f;
} }
#endif #endif
force.w += dGpol_dalpha2_ij*bornRadius2;
energy += tempEnergy; energy += tempEnergy;
delta.xyz *= dEdR; delta.xyz *= dEdR;
force.xyz -= delta.xyz; force.xyz -= delta.xyz;
......
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