Skip to content

GitLab

Commit 1224ac17 authored by Mark Friedrichs's avatar Mark Friedrichs
Browse files

Fixed scaling parameter bug

parent 2a03c44f
Hide whitespace changes
Inline Side-by-side
Showing with 13 additions and 7 deletions
plugins/amoeba/platforms/cuda/src/kernels/AmoebaGpu.cpp
View file @ 1224ac17
...@@ -1490,7 +1490,7 @@ void gpuSetAmoebaMultipoleParameters(amoebaGpuContext amoebaGpu, const std::vect ...@@ -1490,7 +1490,7 @@ void gpuSetAmoebaMultipoleParameters(amoebaGpuContext amoebaGpu, const std::vect
std::string minId; std::string minId;
if( mutualInducedIterativeMethod == 0 ){ if( mutualInducedIterativeMethod == 0 ){
minId = "SOR"; minId = "SOR";
} else if( mutualInducedIterativeMethod == 1 ){ } else if( mutualInducedIterativeMethod == 1 ){
minId = "ConjugateGradient"; minId = "ConjugateGradient";
} }
...@@ -1689,7 +1689,7 @@ void gpuSetAmoebaMultipoleParameters(amoebaGpuContext amoebaGpu, const std::vect ...@@ -1689,7 +1689,7 @@ void gpuSetAmoebaMultipoleParameters(amoebaGpuContext amoebaGpu, const std::vect
#ifdef AMOEBA_DEBUG #ifdef AMOEBA_DEBUG
//if( amoebaGpu->log && ( ( ( ii < maxPrint ) || (ii >= (charges.size() - maxPrint) ) ) || ( ii == targetAtoms[0] || ii == targetAtoms[1]) ) ){ //if( amoebaGpu->log && ( ( ( ii < maxPrint ) || (ii >= (charges.size() - maxPrint) ) ) || ( ii == targetAtoms[0] || ii == targetAtoms[1]) ) ){
if( amoebaGpu->log && ( ( ( ii < maxPrint ) || (ii >= (charges.size() - maxPrint) ) ) ) ){ if( (amoebaGpu->log && ( ( ( ii < maxPrint ) || (ii >= (charges.size() - maxPrint) )) ) ) ){
// axis particles // axis particles
...@@ -2912,19 +2912,25 @@ static void getScalingDegrees( amoebaGpuContext amoebaGpu, unsigned int particle ...@@ -2912,19 +2912,25 @@ static void getScalingDegrees( amoebaGpuContext amoebaGpu, unsigned int particle
int particlesOffset = particleI*amoebaGpu->maxCovalentDegreeSz; int particlesOffset = particleI*amoebaGpu->maxCovalentDegreeSz;
unsigned int minCovalentIndex = static_cast<unsigned int>(amoebaGpu->psCovalentDegree->_pSysStream[0][particlesOffset]); unsigned int minCovalentIndex = static_cast<unsigned int>(amoebaGpu->psCovalentDegree->_pSysStream[0][particlesOffset]);
unsigned int minCovalentPolarizationIndex = static_cast<unsigned int>( amoebaGpu->psPolarizationDegree->_pSysStream[0][particlesOffset]); unsigned int minCovalentPolarizationIndex = static_cast<unsigned int>(amoebaGpu->psPolarizationDegree->_pSysStream[0][particlesOffset]);
if( particleJ < minCovalentIndex || particleJ > (minCovalentIndex + amoebaGpu->maxCovalentDegreeSz) ){ if( particleJ < minCovalentIndex || particleJ >= (minCovalentIndex + amoebaGpu->maxCovalentDegreeSz-1) ){
*covalentDegree = 0; *covalentDegree = 0;
} else { } else {
*covalentDegree = amoebaGpu->psCovalentDegree->_pSysStream[0][particlesOffset + (particleJ-minCovalentIndex) + 1]; *covalentDegree = amoebaGpu->psCovalentDegree->_pSysStream[0][particlesOffset + (particleJ-minCovalentIndex) + 1];
} }
if( particleJ < minCovalentPolarizationIndex || particleJ > (minCovalentPolarizationIndex + amoebaGpu->maxCovalentDegreeSz) ){ if( particleJ < minCovalentPolarizationIndex || particleJ >= (minCovalentPolarizationIndex + amoebaGpu->maxCovalentDegreeSz-1) ){
*polarizationDegree = 0; *polarizationDegree = 0;
} else { } else {
*polarizationDegree = amoebaGpu->psPolarizationDegree->_pSysStream[0][particlesOffset + (particleJ-minCovalentPolarizationIndex) + 1]; *polarizationDegree = amoebaGpu->psPolarizationDegree->_pSysStream[0][particlesOffset + (particleJ-minCovalentPolarizationIndex) + 1];
} }
/* if( *covalentDegree > 5 || *polarizationDegree > 5 ){
fprintf( stderr, "getScalingDegrees error: off=%d maxSz=%d [%u %u] deg=[%d %d] minIndex=[%u %u]\n", particlesOffset, amoebaGpu->maxCovalentDegreeSz,
particleI, particleJ, *covalentDegree, *polarizationDegree, minCovalentIndex, minCovalentPolarizationIndex );
} */
} }
extern "C" extern "C"
...@@ -3302,7 +3308,7 @@ static unsigned int targetAtoms[2] = { 0, 1}; ...@@ -3302,7 +3308,7 @@ static unsigned int targetAtoms[2] = { 0, 1};
ps_M_ScaleIndices->_pSysStream[0][scaleOffset].y |= (1 << kk); ps_M_ScaleIndices->_pSysStream[0][scaleOffset].y |= (1 << kk);
} }
if( 0 && amoebaGpu->log && ( (atomI == targetAtoms[0]) || (atomI == targetAtoms[1]) ) ){ if( amoebaGpu->log && ( (atomI == targetAtoms[0]) || (atomI == targetAtoms[1]) ) ){
(void) fprintf( amoebaGpu->log, "XXX cell=%u [%u %u] [%d %d] p[%d %d] m[%d %d] scaleOffset=%d kk=%d\n", (void) fprintf( amoebaGpu->log, "XXX cell=%u [%u %u] [%d %d] p[%d %d] m[%d %d] scaleOffset=%d kk=%d\n",
ii, atomI, atomJ, covalentDegree, polarizationDegree, pX, pY, mX, mY, scaleOffset, kk ); ii, atomI, atomJ, covalentDegree, polarizationDegree, pX, pY, mX, mY, scaleOffset, kk );
} }
...@@ -3396,7 +3402,7 @@ static unsigned int targetAtoms[2] = { 0, 1}; ...@@ -3396,7 +3402,7 @@ static unsigned int targetAtoms[2] = { 0, 1};
} }
(void) fflush( amoebaGpu->log ); (void) fflush( amoebaGpu->log );
#if 1 #if 0
unsigned int totalWarps = (amoebaGpu->nonbondBlocks*amoebaGpu->nonbondThreadsPerBlock)/GRID; unsigned int totalWarps = (amoebaGpu->nonbondBlocks*amoebaGpu->nonbondThreadsPerBlock)/GRID;
//unsigned int warp = (blockIdx.x*blockDim.x+threadIdx.x)/GRID; //unsigned int warp = (blockIdx.x*blockDim.x+threadIdx.x)/GRID;
//unsigned int numWorkUnits = cSim.pInteractionCount[0]; //unsigned int numWorkUnits = cSim.pInteractionCount[0];
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment