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Commit 138c1c88 authored by Peter Eastman's avatar Peter Eastman
Browse files

Fixed a bug in local force computation that produced a launch failure on Linux

parent b12bd24c
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Showing with 40 additions and 78 deletions
platforms/cuda/src/kernels/kCalculateLocalForces.cu
View file @ 138c1c88
......@@ -136,12 +136,8 @@ __global__ void kCalculateLocalForces_kernel()
dz *= dEdR;
unsigned int offsetA = atom.x + atom.z * cSim.stride;
unsigned int offsetB = atom.y + atom.w * cSim.stride;
float4 forceA = {0.0f, 0.0f, 0.0f, 0.0f};
if (atom.z < cSim.totalNonbondOutputBuffers)
forceA = cSim.pForce4[offsetA];
float4 forceB = {0.0f, 0.0f, 0.0f, 0.0f};
if (atom.w < cSim.totalNonbondOutputBuffers)
forceB = cSim.pForce4[offsetB];
float4 forceA = cSim.pForce4[offsetA];
float4 forceB = cSim.pForce4[offsetB];
forceA.x += dx;
forceA.y += dy;
forceA.z += dz;
......@@ -195,25 +191,19 @@ __global__ void kCalculateLocalForces_kernel()
c23.z *= termC;
int2 atom2 = cSim.pBondAngleID2[pos1];
unsigned int offset = atom1.x + atom1.w * cSim.stride;
float4 force = {0.0f, 0.0f, 0.0f, 0.0f};
if (atom1.w < cSim.totalNonbondOutputBuffers)
force = cSim.pForce4[offset];
float4 force = cSim.pForce4[offset];
force.x += c21.x;
force.y += c21.y;
force.z += c21.z;
cSim.pForce4[offset] = force;
offset = atom1.y + atom2.x * cSim.stride;
force.x = force.y = force.z = 0.0f;
if (atom2.x < cSim.totalNonbondOutputBuffers)
force = cSim.pForce4[offset];
force = cSim.pForce4[offset];
force.x -= (c21.x + c23.x);
force.y -= (c21.y + c23.y);
force.z -= (c21.z + c23.z);
cSim.pForce4[offset] = force;
offset = atom1.z + atom2.y * cSim.stride;
force.x = force.y = force.z = 0.0f;
if (atom2.y < cSim.totalNonbondOutputBuffers)
force = cSim.pForce4[offset];
force = cSim.pForce4[offset];
force.x += c23.x;
force.y += c23.y;
force.z += c23.z;
......@@ -264,9 +254,7 @@ __global__ void kCalculateLocalForces_kernel()
// printf("%4d: %9.4f %9.4f %9.4f %9.4f\n", pos1, ff.x, ff.y, ff.z, ff.w);
unsigned int offset = atom1.x + atom2.x * cSim.stride;
float4 force = {0.0f, 0.0f, 0.0f, 0.0f};
if (atom2.x < cSim.totalNonbondOutputBuffers)
force = cSim.pForce4[offset];
float4 force = cSim.pForce4[offset];
internalF0.x = ff.x * cp0.x;
force.x += internalF0.x;
internalF0.y = ff.x * cp0.y;
......@@ -277,9 +265,7 @@ __global__ void kCalculateLocalForces_kernel()
//printf("%4d - 0: %9.4f %9.4f %9.4f\n", pos1, cSim.pForce[offset], cSim.pForce[offset + cSim.stride], cSim.pForce[offset + cSim.stride2]);
offset = atom1.w + atom2.w * cSim.stride;
force.x = force.y = force.z = 0.0f;
if (atom2.w < cSim.totalNonbondOutputBuffers)
force = cSim.pForce4[offset];
force = cSim.pForce4[offset];
internalF3.x = ff.w * cp1.x;
force.x += internalF3.x;
internalF3.y = ff.w * cp1.y;
......@@ -293,9 +279,7 @@ __global__ void kCalculateLocalForces_kernel()
s.y = ff.y * internalF0.y - ff.z * internalF3.y;
s.z = ff.y * internalF0.z - ff.z * internalF3.z;
offset = atom1.y + atom2.y * cSim.stride;
force.x = force.y = force.z = 0.0f;
if (atom2.y < cSim.totalNonbondOutputBuffers)
force = cSim.pForce4[offset];
force = cSim.pForce4[offset];
force.x += -internalF0.x + s.x;
force.y += -internalF0.y + s.y;
force.z += -internalF0.z + s.z;
......@@ -303,9 +287,7 @@ __global__ void kCalculateLocalForces_kernel()
//printf("%4d - 1: %9.4f %9.4f %9.4f\n", pos1, cSim.pForce[offset], cSim.pForce[offset + cSim.stride], cSim.pForce[offset + cSim.stride2]);
offset = atom1.z + atom2.z * cSim.stride;
force.x = force.y = force.z = 0.0f;
if (atom2.z < cSim.totalNonbondOutputBuffers)
force = cSim.pForce4[offset];
force = cSim.pForce4[offset];
force.x += -internalF3.x - s.x;
force.y += -internalF3.y - s.y;
force.z += -internalF3.z - s.z;
......@@ -320,11 +302,11 @@ __global__ void kCalculateLocalForces_kernel()
unsigned int pos1 = pos - cSim.dihedral_offset;
if (pos1 < cSim.rb_dihedrals)
{
int4 atom1 = cSim.pRbDihedralID1[pos1];
int4 atom1 = cSim.pRbDihedralID1[pos1];
float4 atomA = cSim.pPosq[atom1.x];
float4 atomB = cSim.pPosq[atom1.y];
float4 atomC = cSim.pPosq[atom1.z];
float4 atomD = cSim.pPosq[atom1.w];
float4 atomD = cSim.pPosq[atom1.w];
A->v0.x = atomA.x - atomB.x;
A->v0.y = atomA.y - atomB.y;
A->v0.z = atomA.z - atomB.z;
......@@ -333,18 +315,18 @@ __global__ void kCalculateLocalForces_kernel()
A->v1.z = atomC.z - atomB.z;
A->v2.x = atomC.x - atomD.x;
A->v2.y = atomC.y - atomD.y;
A->v2.z = atomC.z - atomD.z;
A->v2.z = atomC.z - atomD.z;
float3 cp0, cp1;
float dihedralAngle, cosPhi;
// printf("%4d - 0 : %9.4f %9.4f %9.4f\n", pos1, A->v0.x, A->v0.y, A->v0.z);
// printf("%4d - 1 : %9.4f %9.4f %9.4f\n", pos1, A->v1.x, A->v1.y, A->v1.z);
// printf("%4d - 2 : %9.4f %9.4f %9.4f\n", pos1, A->v2.x, A->v2.y, A->v2.z);
// printf("%4d - 0 : %9.4f %9.4f %9.4f\n", pos1, A->v0.x, A->v0.y, A->v0.z);
// printf("%4d - 1 : %9.4f %9.4f %9.4f\n", pos1, A->v1.x, A->v1.y, A->v1.z);
// printf("%4d - 2 : %9.4f %9.4f %9.4f\n", pos1, A->v2.x, A->v2.y, A->v2.z);
GETDIHEDRALANGLECOSINEBETWEENTHREEVECTORS(A->v0, A->v1, A->v2, A->v0, cp0, cp1, dihedralAngle, cosPhi);
if (dihedralAngle < 0.0f )
{
dihedralAngle += 3.14159265f;
}
else
}
else
{
dihedralAngle -= 3.14159265f;
}
......@@ -366,9 +348,9 @@ __global__ void kCalculateLocalForces_kernel()
cosFactor *= cosPhi;
dEdAngle -= 5.0f * dihedral2.y * cosFactor;
// printf("%4d - 5: %9.4f %9.4f\n", pos1, dEdAngle, cosFactor);
dEdAngle *= sin(dihedralAngle);
dEdAngle *= sin(dihedralAngle);
// printf("%4d - f: %9.4f\n", pos1, dEdAngle);
float normCross1 = DOT3(cp0, cp0);
float normBC = sqrt(DOT3(A->v1, A->v1));
float4 ff;
......@@ -378,29 +360,25 @@ __global__ void kCalculateLocalForces_kernel()
float dp = 1.0f / DOT3(A->v1, A->v1);
ff.y = DOT3(A->v0, A->v1) * dp;
ff.z = DOT3(A->v2, A->v1) * dp;
int4 atom2 = cSim.pRbDihedralID2[pos1];
int4 atom2 = cSim.pRbDihedralID2[pos1];
float3 internalF0;
float3 internalF3;
float3 s;
// printf("%4d: %9.4f %9.4f %9.4f %9.4f\n", pos1, ff.x, ff.y, ff.z, ff.w);
// printf("%4d: %9.4f %9.4f %9.4f %9.4f\n", pos1, ff.x, ff.y, ff.z, ff.w);
unsigned int offset = atom1.x + atom2.x * cSim.stride;
float4 force = {0.0f, 0.0f, 0.0f, 0.0f};
if (atom2.x < cSim.totalNonbondOutputBuffers)
force = cSim.pForce4[offset];
internalF0.x = ff.x * cp0.x;
float4 force = cSim.pForce4[offset];
internalF0.x = ff.x * cp0.x;
force.x += internalF0.x;
internalF0.y = ff.x * cp0.y;
force.y += internalF0.y;
internalF0.z = ff.x * cp0.z;
internalF0.z = ff.x * cp0.z;
force.z += internalF0.z;
cSim.pForce4[offset] = force;
// printf("%4d - 0: %9.4f %9.4f %9.4f\n", pos1, cSim.pForce[offset], cSim.pForce[offset + cSim.stride], cSim.pForce[offset + cSim.stride2]);
offset = atom1.w + atom2.w * cSim.stride;
force.x = force.y = force.z = 0.0f;
if (atom2.w < cSim.totalNonbondOutputBuffers)
force = cSim.pForce4[offset];
force = cSim.pForce4[offset];
internalF3.x = ff.w * cp1.x;
force.x += internalF3.x;
internalF3.y = ff.w * cp1.y;
......@@ -408,30 +386,26 @@ __global__ void kCalculateLocalForces_kernel()
internalF3.z = ff.w * cp1.z;
force.z += internalF3.z;
cSim.pForce4[offset] = force;
// printf("%4d - 3: %9.4f %9.4f %9.4f\n", pos1, cSim.pForce[offset], cSim.pForce[offset + cSim.stride], cSim.pForce[offset + cSim.stride2]);
s.x = ff.y * internalF0.x - ff.z * internalF3.x;
s.y = ff.y * internalF0.y - ff.z * internalF3.y;
s.z = ff.y * internalF0.z - ff.z * internalF3.z;
s.x = ff.y * internalF0.x - ff.z * internalF3.x;
s.y = ff.y * internalF0.y - ff.z * internalF3.y;
s.z = ff.y * internalF0.z - ff.z * internalF3.z;
offset = atom1.y + atom2.y * cSim.stride;
force.x = force.y = force.z = 0.0f;
if (atom2.y < cSim.totalNonbondOutputBuffers)
force = cSim.pForce4[offset];
force = cSim.pForce4[offset];
force.x += -internalF0.x + s.x;
force.y += -internalF0.y + s.y;
force.z += -internalF0.z + s.z;
cSim.pForce4[offset] = force;
// printf("%4d - 1: %9.4f %9.4f %9.4f\n", pos1, cSim.pForce[offset], cSim.pForce[offset + cSim.stride], cSim.pForce[offset + cSim.stride2]);
offset = atom1.z + atom2.z * cSim.stride;
force.x = force.y = force.z = 0.0f;
if (atom2.z < cSim.totalNonbondOutputBuffers)
force = cSim.pForce4[offset];
force = cSim.pForce4[offset];
force.x += -internalF3.x - s.x;
force.y += -internalF3.y - s.y;
force.z += -internalF3.z - s.z;
cSim.pForce4[offset] = force;
// printf("%4d - 2: %9.4f %9.4f %9.4f\n", pos1, cSim.pForce[offset], cSim.pForce[offset + cSim.stride], cSim.pForce[offset + cSim.stride2]);
}
}
pos += blockDim.x * gridDim.x;
}
......@@ -460,12 +434,8 @@ __global__ void kCalculateLocalForces_kernel()
dEdR *= inverseR * inverseR;
unsigned int offsetA = atom.x + atom.z * cSim.stride;
unsigned int offsetB = atom.y + atom.w * cSim.stride;
float4 forceA = {0.0f, 0.0f, 0.0f, 0.0f};
if (atom.z < cSim.totalNonbondOutputBuffers)
forceA = cSim.pForce4[offsetA];
float4 forceB = {0.0f, 0.0f, 0.0f, 0.0f};
if (atom.w < cSim.totalNonbondOutputBuffers)
forceB = cSim.pForce4[offsetB];
float4 forceA = cSim.pForce4[offsetA];
float4 forceB = cSim.pForce4[offsetB];
d.x *= dEdR;
d.y *= dEdR;
d.z *= dEdR;
......@@ -510,12 +480,8 @@ __global__ void kCalculateLocalForces_kernel()
}
unsigned int offsetA = atom.x + atom.z * cSim.stride;
unsigned int offsetB = atom.y + atom.w * cSim.stride;
float4 forceA = {0.0f, 0.0f, 0.0f, 0.0f};
if (atom.z < cSim.totalNonbondOutputBuffers)
forceA = cSim.pForce4[offsetA];
float4 forceB = {0.0f, 0.0f, 0.0f, 0.0f};
if (atom.w < cSim.totalNonbondOutputBuffers)
forceB = cSim.pForce4[offsetB];
float4 forceA = cSim.pForce4[offsetA];
float4 forceB = cSim.pForce4[offsetB];
d.x *= dEdR;
d.y *= dEdR;
d.z *= dEdR;
......@@ -563,12 +529,8 @@ __global__ void kCalculateLocalForces_kernel()
}
unsigned int offsetA = atom.x + atom.z * cSim.stride;
unsigned int offsetB = atom.y + atom.w * cSim.stride;
float4 forceA = {0.0f, 0.0f, 0.0f, 0.0f};
if (atom.z < cSim.totalNonbondOutputBuffers)
forceA = cSim.pForce4[offsetA];
float4 forceB = {0.0f, 0.0f, 0.0f, 0.0f};
if (atom.w < cSim.totalNonbondOutputBuffers)
forceB = cSim.pForce4[offsetB];
float4 forceA = cSim.pForce4[offsetA];
float4 forceB = cSim.pForce4[offsetB];
d.x *= dEdR;
d.y *= dEdR;
d.z *= dEdR;
......
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