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Commit 2c9eed9c authored by Mark Friedrichs's avatar Mark Friedrichs
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plugins/amoeba/platforms/cuda/src/kernels/amoebaCudaGpu.cpp
View file @ 2c9eed9c
......@@ -1002,6 +1002,17 @@ if( (i < DUMP_PARAMETERS || i > torsionTorsions - (DUMP_PARAMETERS + 1)) && amoe
psTorsionTorsionID3->Upload();
}
/**
* Used for testing whether grid values are set correctly.
*
* @param amoebaGpu amoebaGpu context pointer
* @param grids array of grid values (all grids/all values)
* @param gridIndex index of grid
* @param angle1 first angle
* @param angle2 second angle
* @param values output values of grid
*/
static void testAmoebaTorsionTorsionGridLookup( amoebaGpuContext amoebaGpu, float* grids, int gridIndex, float angle1, float angle2, std::vector<float>& values )
{
......@@ -1024,14 +1035,23 @@ void gpuSetAmoebaTorsionTorsionGrids(amoebaGpuContext amoebaGpu, const std::vect
{
_gpuContext* gpu = amoebaGpu->gpuContext;
unsigned int torsionTorsionGrids = floatGrids.size();
unsigned int totalGridEntries = 0;
unsigned int torsionTorsionGrids = floatGrids.size(); // number of grids
unsigned int totalGridEntries = 0; // total number of entries over all grids
// used to allocate single memory buffer for grids
// 4 (grids) * (25 *25 grid)*(2 +4 a1, a2, f, f1,f2, f12) = 15000
// assumming uniform spacing of grid angle values, set offset in to memory, beginning angle, angle spacing (delta),
// and number of y-angles
for (unsigned int ii = 0; ii < floatGrids.size(); ii++) {
amoebaGpu->amoebaSim.amoebaTorTorGridOffset[ii] = (totalGridEntries/4);
amoebaGpu->amoebaSim.amoebaTorTorGridBegin[ii] = floatGrids[ii][0][0][0];
amoebaGpu->amoebaSim.amoebaTorTorGridDelta[ii] = 360.0f/static_cast<float>(floatGrids[ii].size()-1);
amoebaGpu->amoebaSim.amoebaTorTorGridNy[ii] = floatGrids[ii].size();
for (unsigned int jj = 0; jj < floatGrids[ii].size(); jj++) {
for (unsigned int kk = 0; kk < floatGrids[ii][jj].size(); kk++) {
totalGridEntries += (floatGrids[ii][jj][kk].size() - 2);
......@@ -1039,6 +1059,8 @@ void gpuSetAmoebaTorsionTorsionGrids(amoebaGpuContext amoebaGpu, const std::vect
}
}
// allocate memory on device
unsigned int totalEntries = totalGridEntries/4;
CUDAStream<float4>* psTorsionTorsionGrids = new CUDAStream<float4>(totalEntries, 1, "AmoebaTorsionTorsionGrids");
amoebaGpu->psAmoebaTorsionTorsionGrids = psTorsionTorsionGrids;
......@@ -1052,6 +1074,8 @@ void gpuSetAmoebaTorsionTorsionGrids(amoebaGpuContext amoebaGpu, const std::vect
}
}
// load grid values into device memory buffer
unsigned int index = 0;
for (unsigned int ii = 0; ii < floatGrids.size(); ii++) {
for (unsigned int jj = 0; jj < floatGrids[ii].size(); jj++) {
......
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaLocalForces.cu
View file @ 2c9eed9c
......@@ -363,10 +363,8 @@ void kCalculateAmoebaLocalForces_kernel()
{
int4 atom1 = cAmoebaSim.pAmoebaAngleID1[pos1];
/*
bond_angle1.x ideal
bond_angle1.y k
*/
// bond_angle1.x ideal
// bond_angle1.y k
float2 bond_angle1 = cAmoebaSim.pAmoebaAngleParameter[pos1];
......@@ -453,10 +451,8 @@ void kCalculateAmoebaLocalForces_kernel()
{
int4 atom1 = cAmoebaSim.pAmoebaInPlaneAngleID1[pos1];
/*
bond_angle1.x ideal
bond_angle1.y k
*/
// bond_angle1.x ideal
// bond_angle1.y k
float2 bond_angle1 = cAmoebaSim.pAmoebaInPlaneAngleParameter[pos1];
......@@ -525,7 +521,6 @@ void kCalculateAmoebaLocalForces_kernel()
cAmoebaSim.amoebaInPlaneAnglePenticK*deltaIdeal3 +
cAmoebaSim.amoebaInPlaneAngleSexticK*deltaIdeal4 );
float dEdR = bond_angle1.y*deltaIdeal*( 2.0f + 3.0f*cAmoebaSim.amoebaInPlaneAngleCubicK*deltaIdeal +
4.0f*cAmoebaSim.amoebaInPlaneAngleQuarticK*deltaIdeal2 +
5.0f*cAmoebaSim.amoebaInPlaneAnglePenticK*deltaIdeal3 +
......@@ -624,14 +619,12 @@ void kCalculateAmoebaLocalForces_kernel()
{
int4 atom1 = cAmoebaSim.pAmoebaTorsionID1[pos1];
/*
torsionParam1.x amplitude(1)
torsionParam1.y phase(1)
torsionParam1.z amplitude(2)
torsionParam1.w phase(2)
torsionParam2.x amplitude(3)
torsionParam2.y phase(3)
*/
// torsionParam1.x amplitude(1)
// torsionParam1.y phase(1)
// torsionParam1.z amplitude(2)
// torsionParam1.w phase(2)
// torsionParam2.x amplitude(3)
// torsionParam2.y phase(3)
float4 torsionParam1 = cAmoebaSim.pAmoebaTorsionParameter1[pos1];
float2 torsionParam2 = cAmoebaSim.pAmoebaTorsionParameter2[pos1];
......@@ -699,30 +692,29 @@ void kCalculateAmoebaLocalForces_kernel()
float sine3 = cosine*sine2 + sine*cosine2;
// not deleted since may be needed in future
/*
float cosine4 = cosine*cosine3 - sine*sine3;
float sine4 = cosine*sine3 + sine*cosine3;
float cosine5 = cosine*cosine4 - sine*sine4;
float sine5 = cosine*sine4 + sine*cosine4;
float cosine6 = cosine*cosine5 - sine*sine5;
float sine6 = cosine*sine5 + sine*cosine5;
*/
// float cosine4 = cosine*cosine3 - sine*sine3;
// float sine4 = cosine*sine3 + sine*cosine3;
// float cosine5 = cosine*cosine4 - sine*sine4;
// float sine5 = cosine*sine4 + sine*cosine4;
// float cosine6 = cosine*cosine5 - sine*sine5;
// float sine6 = cosine*sine5 + sine*cosine5;
float phi1 = 1.0f + (cosine*c1 + sine*s1);
float phi2 = 1.0f + (cosine2*c2 + sine2*s2);
float phi3 = 1.0f + (cosine3*c3 + sine3*s3);
/*
float phi4 = 1.0f + (cosine4*c4 + sine4*s4);
float phi5 = 1.0f + (cosine5*c5 + sine5*s5);
float phi6 = 1.0f + (cosine6*c6 + sine6*s6);
*/
// float phi4 = 1.0f + (cosine4*c4 + sine4*s4);
// float phi5 = 1.0f + (cosine5*c5 + sine5*s5);
// float phi6 = 1.0f + (cosine6*c6 + sine6*s6);
float dphi1 = (cosine*s1 - sine*c1);
float dphi2 = 2.0f * (cosine2*s2 - sine2*c2);
float dphi3 = 3.0f * (cosine3*s3 - sine3*c3);
/*
float dphi4 = 4.0f * (cosine4*s4 - sine4*c4);
float dphi5 = 5.0f * (cosine5*s5 - sine5*c5);
float dphi6 = 6.0f * (cosine6*s6 - sine6*c6);
*/
// float dphi4 = 4.0f * (cosine4*s4 - sine4*c4);
// float dphi5 = 5.0f * (cosine5*s5 - sine5*c5);
// float dphi6 = 6.0f * (cosine6*s6 - sine6*c6);
// calculate torsional energy and master chain rule term
......@@ -1002,12 +994,10 @@ void kCalculateAmoebaLocalForces_kernel()
{
int4 atom1 = cAmoebaSim.pAmoebaStretchBendID1[pos1];
/*
parameters.x length AB
parameters.y length CB
parameters.z angle (in radians)
parameters.w k
*/
// parameters.x length AB
// parameters.y length CB
// parameters.z angle (in radians)
// parameters.w k
float4 a1 = cSim.pPosq[atom1.x];
float4 a2 = cSim.pPosq[atom1.y];
......@@ -1278,6 +1268,7 @@ void kCalculateAmoebaLocalForces_kernel()
pos += blockDim.x * gridDim.x;
}
while (pos < cAmoebaSim.amoebaTorsionTorsion_offset)
{
unsigned int pos1 = pos - cAmoebaSim.amoebaOutOfPlaneBend_offset;
......@@ -1511,24 +1502,24 @@ void kCalculateAmoebaLocalForces_kernel()
// increment the torsion-torsion energy and gradient
/*
float ett = ett + e
float dett(1,ia) = dett(1,ia) + dedxia
float dett(2,ia) = dett(2,ia) + dedyia
float dett(3,ia) = dett(3,ia) + dedzia
float dett(1,ib) = dett(1,ib) + dedxib + dedxib2
float dett(2,ib) = dett(2,ib) + dedyib + dedyib2
float dett(3,ib) = dett(3,ib) + dedzib + dedzib2
float dett(1,ic) = dett(1,ic) + dedxic + dedxic2
float dett(2,ic) = dett(2,ic) + dedyic + dedyic2
float dett(3,ic) = dett(3,ic) + dedzic + dedzic2
float dett(1,id) = dett(1,id) + dedxid + dedxid2
float dett(2,id) = dett(2,id) + dedyid + dedyid2
float dett(3,id) = dett(3,id) + dedzid + dedzid2
float dett(1,ie) = dett(1,ie) + dedxie2
float dett(2,ie) = dett(2,ie) + dedyie2
float dett(3,ie) = dett(3,ie) + dedzie2
*/
// float ett = ett + e
// float dett(1,ia) = dett(1,ia) + dedxia
// float dett(2,ia) = dett(2,ia) + dedyia
// float dett(3,ia) = dett(3,ia) + dedzia
// float dett(1,ib) = dett(1,ib) + dedxib + dedxib2
// float dett(2,ib) = dett(2,ib) + dedyib + dedyib2
// float dett(3,ib) = dett(3,ib) + dedzib + dedzib2
// float dett(1,ic) = dett(1,ic) + dedxic + dedxic2
// float dett(2,ic) = dett(2,ic) + dedyic + dedyic2
// float dett(3,ic) = dett(3,ic) + dedzic + dedzic2
// float dett(1,id) = dett(1,id) + dedxid + dedxid2
// float dett(2,id) = dett(2,id) + dedyid + dedyid2
// float dett(3,id) = dett(3,id) + dedzid + dedzid2
// float dett(1,ie) = dett(1,ie) + dedxie2
// float dett(2,ie) = dett(2,ie) + dedyie2
// float dett(3,ie) = dett(3,ie) + dedzie2
// increment the torsion-torsion gradient;
int4 atom3 = cAmoebaSim.pAmoebaTorsionTorsionID3[pos1];
......
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