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Commit 25ce1664 authored by Mark Friedrichs's avatar Mark Friedrichs
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Minor bug fix for kCalculateAmoebaCudaElectrostatic 

Modified cudaLoadCudaFloatArray() call
Minor optimizations
parent 45cc7932
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Showing with 827 additions and 795 deletions
plugins/amoeba/platforms/cuda/src/kernels/amoebaCudaKernels.h
View file @ 25ce1664
......@@ -147,9 +147,9 @@ extern void cudaWriteFloat1AndFloat1ArraysToFile( int numberOfAtoms, char* fname
int entriesPerAtom2, CUDAStream<float>* array2 );
extern void readFile( std::string fileName, StringVectorVector& fileContents );
extern void cudaLoadCudaFloatArray( int numberOfParticles, int entriesPerParticle, CUDAStream<float>* array, VectorOfDoubleVectors& outputVector, int* order );
extern void cudaLoadCudaFloat2Array( int numberOfParticles, int entriesPerParticle, CUDAStream<float2>* array, VectorOfDoubleVectors& outputVector );
extern void cudaLoadCudaFloat4Array( int numberOfParticles, int entriesPerParticle, CUDAStream<float4>* array, VectorOfDoubleVectors& outputVector, int* order );
extern void cudaLoadCudaFloatArray( int numberOfParticles, int entriesPerParticle, CUDAStream<float>* array, VectorOfDoubleVectors& outputVector, int* order, float conversion );
extern void cudaLoadCudaFloat2Array( int numberOfParticles, int entriesPerParticle, CUDAStream<float2>* array, VectorOfDoubleVectors& outputVector, float conversion );
extern void cudaLoadCudaFloat4Array( int numberOfParticles, int entriesPerParticle, CUDAStream<float4>* array, VectorOfDoubleVectors& outputVector, int* order, float conversion );
extern void cudaWriteVectorOfDoubleVectorsToFile( char* fname, std::vector<int>& fileId, VectorOfDoubleVectors& outputVector );
extern void initializeCudaFloatArray( int numberOfParticles, int entriesPerParticle, CUDAStream<float>* array, float initValue );
......
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaFixedEAndGkFields.cu
View file @ 25ce1664
......@@ -561,10 +561,10 @@ void cudaComputeAmoebaFixedEAndGkFields( amoebaGpuContext amoebaGpu )
std::vector<int> fileId;
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_Field, outputVector, NULL );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_FieldPolar, outputVector, NULL);
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psGk_Field, outputVector, NULL);
cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_Field, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_FieldPolar, outputVector, NULL, 1.0f);
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psGk_Field, outputVector, NULL, 1.0f);
cudaWriteVectorOfDoubleVectorsToFile( "CudaEAndGkField", fileId, outputVector );
}
......
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaFixedEField.cu
View file @ 25ce1664
......@@ -306,9 +306,9 @@ void cudaComputeAmoebaFixedEField( amoebaGpuContext amoebaGpu )
std::vector<int> fileId;
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
//cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_Field, outputVector, NULL );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_FieldPolar, outputVector, NULL);
//cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_Field, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_FieldPolar, outputVector, NULL, 1.0f);
cudaWriteVectorOfDoubleVectorsToFile( "CudaEField", fileId, outputVector );
}
......
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaKirkwood.cu
View file @ 25ce1664
......@@ -2068,9 +2068,9 @@ void kCalculateAmoebaKirkwood( amoebaGpuContext amoebaGpu )
std::vector<int> fileId;
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psKirkwoodForce, outputVector, NULL );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psTorque, outputVector, NULL);
cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psKirkwoodForce, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psTorque, outputVector, NULL, 1.0f);
cudaWriteVectorOfDoubleVectorsToFile( "CudaForceTorque", fileId, outputVector );
}
......@@ -2113,23 +2113,33 @@ void kCalculateAmoebaKirkwood( amoebaGpuContext amoebaGpu )
std::vector<int> fileId;
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, NULL );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psKirkwoodForce, outputVector, NULL );
cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psKirkwoodForce, outputVector, NULL, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaKirkwoodForce", fileId, outputVector );
}
}
#endif
// Tinker's Born1
if( 0 ){
std::vector<int> fileId;
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
cudaComputeAmoebaMapTorques( amoebaGpu, amoebaGpu->psTorque, amoebaGpu->psKirkwoodForce );
//cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psKirkwoodForce, outputVector, NULL, 1.0f/4.184f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaKirkwoodForce", fileId, outputVector );
}
// Tinker's Born1
//kClearForces(amoebaGpu->gpuContext );
//kCalculateAmoebaObcGbsaForces2( amoebaGpu );
kCalculateObcGbsaForces2( amoebaGpu->gpuContext );
//kClearForces(amoebaGpu->gpuContext );
//kCalculateAmoebaObcGbsaForces2( amoebaGpu );
kCalculateObcGbsaForces2( amoebaGpu->gpuContext );
// E-diff
// E-diff
kCalculateAmoebaKirkwoodEDiff( amoebaGpu );
kCalculateAmoebaKirkwoodEDiff( amoebaGpu );
// ---------------------------------------------------------------------------------------
}
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaKirkwoodEDiff.cu
View file @ 25ce1664
......@@ -1039,14 +1039,16 @@ void kCalculateAmoebaKirkwoodEDiff( amoebaGpuContext amoebaGpu )
methodName, gpu->natoms, amoebaGpu->maxCovalentDegreeSz );
(void) fflush( amoebaGpu->log );
}
int paddedNumberOfAtoms = amoebaGpu->gpuContext->sim.paddedNumberOfAtoms;
CUDAStream<float4>* debugArray = new CUDAStream<float4>(paddedNumberOfAtoms*paddedNumberOfAtoms, 1, "DebugArray");
memset( debugArray->_pSysData, 0, sizeof( float )*4*paddedNumberOfAtoms*paddedNumberOfAtoms);
int maxSlots = 20;
int paddedNumberOfAtoms = amoebaGpu->gpuContext->sim.paddedNumberOfAtoms;
CUDAStream<float4>* debugArray = new CUDAStream<float4>(maxSlots*paddedNumberOfAtoms, 1, "DebugArray");
memset( debugArray->_pSysData, 0, sizeof( float )*4*maxSlots*paddedNumberOfAtoms);
debugArray->Upload();
unsigned int targetAtom = 0;
unsigned int targetAtom = 0;
#endif
kClearFields_3( amoebaGpu, 6 );
LAUNCHERROR("kClearFields_3_kCalculateAmoebaCudaKirkwoodEDiff");
if( threadsPerBlock == 0 ){
unsigned int maxThreads;
......@@ -1066,7 +1068,6 @@ void kCalculateAmoebaKirkwoodEDiff( amoebaGpuContext amoebaGpu )
amoebaGpu->nonbondBlocks, threadsPerBlock, amoebaGpu->bOutputBufferPerWarp,
sizeof(KirkwoodEDiffParticle), sizeof(KirkwoodEDiffParticle)*threadsPerBlock,
amoebaGpu->energyOutputBuffers, (*gpu->psInteractionCount)[0], gpu->sim.workUnits, gpu->sm_version, gpu->device, gpu->sharedMemoryPerBlock );
//gpuPrintCudaAmoebaGmxSimulation(amoebaGpu, amoebaGpu->log );
(void) fflush( amoebaGpu->log );
}
#endif
......@@ -1113,6 +1114,7 @@ void kCalculateAmoebaKirkwoodEDiff( amoebaGpuContext amoebaGpu )
LAUNCHERROR("kCalculateAmoebaCudaKirkwoodEDiffN2Forces");
kReduceForceTorque( amoebaGpu );
LAUNCHERROR("kReduceForceTorque_kCalculateAmoebaCudaKirkwoodEDiff");
#ifdef AMOEBA_DEBUG
if( amoebaGpu->log ){
......@@ -1120,11 +1122,6 @@ void kCalculateAmoebaKirkwoodEDiff( amoebaGpuContext amoebaGpu )
amoebaGpu->psWorkArray_3_1->Download();
amoebaGpu->psWorkArray_3_2->Download();
//printKirkwoodEDiffAtomBuffers( amoebaGpu, (targetAtom + 0) );
//printKirkwoodEDiffAtomBuffers( amoebaGpu, (targetAtom + 1231) );
//printKirkwoodEDiffBuffer( amoebaGpu, 0 );
//printKirkwoodEDiffBuffer( amoebaGpu, 38 );
amoebaGpu->psKirkwoodEDiffForce->Download();
amoebaGpu->psTorque->Download();
debugArray->Download();
......@@ -1149,26 +1146,6 @@ void kCalculateAmoebaKirkwoodEDiff( amoebaGpuContext amoebaGpu )
amoebaGpu->psTorque->_pSysData[indexOffset+1],
amoebaGpu->psTorque->_pSysData[indexOffset+2] );
// coords
#if 0
(void) fprintf( amoebaGpu->log,"x[%16.9e %16.9e %16.9e] ",
gpu->psPosq4->_pSysData[ii].x,
gpu->psPosq4->_pSysData[ii].y,
gpu->psPosq4->_pSysData[ii].z);
for( int jj = 0; jj < gpu->natoms && jj < 5; jj++ ){
int debugIndex = jj*gpu->natoms + ii;
float xx = gpu->psPosq4->_pSysData[jj].x - gpu->psPosq4->_pSysData[ii].x;
float yy = gpu->psPosq4->_pSysData[jj].y - gpu->psPosq4->_pSysData[ii].y;
float zz = gpu->psPosq4->_pSysData[jj].z - gpu->psPosq4->_pSysData[ii].z;
(void) fprintf( amoebaGpu->log,"\n%4d %4d delta [%16.9e %16.9e %16.9e] [%16.9e %16.9e %16.9e] ",
ii, jj, xx, yy, zz,
debugArray->_pSysData[debugIndex].x, debugArray->_pSysData[debugIndex].y, debugArray->_pSysData[debugIndex].z );
}
#endif
if( ii == targetAtom ){
(void) fprintf( amoebaGpu->log,"\n" );
int paddedNumberOfAtoms = amoebaGpu->gpuContext->sim.paddedNumberOfAtoms;
......@@ -1217,9 +1194,9 @@ void kCalculateAmoebaKirkwoodEDiff( amoebaGpuContext amoebaGpu )
std::vector<int> fileId;
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, NULL );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psKirkwoodEDiffForce, outputVector, NULL );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psTorque, outputVector, NULL);
cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psKirkwoodEDiffForce, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psTorque, outputVector, NULL, 1.0f);
cudaWriteVectorOfDoubleVectorsToFile( "CudaForceTorque", fileId, outputVector );
}
......@@ -1262,14 +1239,23 @@ void kCalculateAmoebaKirkwoodEDiff( amoebaGpuContext amoebaGpu )
std::vector<int> fileId;
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, NULL );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psKirkwoodEDiffForce, outputVector, NULL );
cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psKirkwoodEDiffForce, outputVector, NULL, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaKirkwoodEDiffForce", fileId, outputVector );
}
}
#endif
if( 0 ){
cudaComputeAmoebaMapTorques( amoebaGpu, amoebaGpu->psTorque, amoebaGpu->psKirkwoodEDiffForce );
std::vector<int> fileId;
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
//cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psKirkwoodEDiffForce, outputVector, NULL, 1.0f/4.184 );
cudaWriteVectorOfDoubleVectorsToFile( "CudaKirkwoodEDiffForce", fileId, outputVector );
}
// ---------------------------------------------------------------------------------------
}
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaMapTorques.cu
View file @ 25ce1664
......@@ -828,9 +828,9 @@ void cudaComputeAmoebaMapTorques( amoebaGpuContext amoebaGpu, CUDAStream<float>*
//std::vector<int> fileId;
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector, NULL );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psTorque, outputVector, NULL);
cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psTorque, outputVector, NULL, 1.0f);
cudaWriteVectorOfDoubleVectorsToFile( "CudaVacuumElecForce", fileId, outputVector );
}
#endif
......@@ -1030,10 +1030,10 @@ void cudaComputeAmoebaMapTorquesAndAddTotalForce( amoebaGpuContext amoebaGpu,
//std::vector<int> fileId;
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
//cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector );
cudaLoadCudaFloat4Array( gpu->natoms, 4, gpu->psForce4, outputVector, NULL );
cudaLoadCudaFloatArray( gpu->natoms, 3, psForce, outputVector, NULL );
cudaLoadCudaFloatArray( gpu->natoms, 3, psTorque, outputVector, NULL);
//cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, NULL, 1.0f );
cudaLoadCudaFloat4Array( gpu->natoms, 4, gpu->psForce4, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, psForce, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, psTorque, outputVector, NULL, 1.0f);
cudaWriteVectorOfDoubleVectorsToFile( "CudaVacuumElecForce", fileId, outputVector );
}
#endif
......@@ -1122,10 +1122,10 @@ void cudaComputeAmoebaMapTorquesAndAddTotalForce2( amoebaGpuContext amoebaGpu,
//std::vector<int> fileId;
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
//cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector );
cudaLoadCudaFloat4Array( gpu->natoms, 4, gpu->psForce4, outputVector, NULL );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector, NULL );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psTorque, outputVector, NULL);
//cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, NULL, 1.0f );
cudaLoadCudaFloat4Array( gpu->natoms, 4, gpu->psForce4, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psTorque, outputVector, NULL, 1.0f);
cudaWriteVectorOfDoubleVectorsToFile( "CudaVacuumElecForce", fileId, outputVector );
}
#endif
......
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaMutualInducedAndGkFields.cu
View file @ 25ce1664
......@@ -924,10 +924,12 @@ static void cudaComputeAmoebaMutualInducedAndGkFieldBySOR( amoebaGpuContext amoe
std::vector<int> fileId;
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, NULL );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipole, outputVector, NULL );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipolePolar, outputVector, NULL );
cudaWriteVectorOfDoubleVectorsToFile( "CudaMI_GK", fileId, outputVector );
//cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipole, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipolePolar, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipoleS, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipolePolarS, outputVector, NULL, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "Cuda_GK_MI", fileId, outputVector );
}
#endif
......
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaMutualInducedField.cu
View file @ 25ce1664
......@@ -593,9 +593,9 @@ static void cudaComputeAmoebaMutualInducedFieldBySOR( amoebaGpuContext amoebaGpu
std::vector<int> fileId;
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
// cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipole, outputVector, NULL );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipolePolar, outputVector, NULL );
// cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipole, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipolePolar, outputVector, NULL, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaMI", fileId, outputVector );
}
......
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaPmeDirectElectrostatic.cu
View file @ 25ce1664
......@@ -1369,9 +1369,9 @@ void cudaComputeAmoebaPmeDirectElectrostatic( amoebaGpuContext amoebaGpu )
std::vector<int> fileId;
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psTorque, outputVector, gpu->psAtomIndex->_pSysData);
cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psTorque, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaPmeDirectForceTorque", fileId, outputVector );
}
......@@ -1386,7 +1386,7 @@ void cudaComputeAmoebaPmeDirectElectrostatic( amoebaGpuContext amoebaGpu )
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
copyForce( amoebaGpu, -1.0f/41.84f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaPmeDirectForce", fileId, outputVector );
}
......@@ -1410,7 +1410,7 @@ void cudaComputeAmoebaPmeElectrostatic( amoebaGpuContext amoebaGpu )
float conversion = -1.0f/41.84;
copyForce( amoebaGpu, conversion );
VectorOfDoubleVectors outputVector;
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaPmeRecipDemForce", fileId, outputVector );
......@@ -1430,7 +1430,7 @@ void cudaComputeAmoebaPmeElectrostatic( amoebaGpuContext amoebaGpu )
fprintf( stderr, "Recip Em=%15.7e ep=%15.7e ttl=%15.7e", dem/4.184, (dep-dem)/4.184, dep/4.184 );
copyForce( amoebaGpu, conversion );
VectorOfDoubleVectors outputVector1;
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector1, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector1, gpu->psAtomIndex->_pSysData, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaPmeRecipForce", fileId, outputVector1 );
VectorOfDoubleVectors outputVector2;
......@@ -1444,7 +1444,7 @@ void cudaComputeAmoebaPmeElectrostatic( amoebaGpuContext amoebaGpu )
}
amoebaGpu->psForce->Upload();
outputVector.resize(0);
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector2, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector2, gpu->psAtomIndex->_pSysData, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaPmeRecipDepForce", fileId, outputVector2 );
......@@ -1463,7 +1463,7 @@ void cudaComputeAmoebaPmeElectrostatic( amoebaGpuContext amoebaGpu )
copyForce( amoebaGpu, -1.0f/41.84f );
VectorOfDoubleVectors outputVector;
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "yCudaPmeDirectForce", fileId, outputVector );
zeroForce( amoebaGpu );
}
......@@ -1476,7 +1476,7 @@ void cudaComputeAmoebaPmeElectrostatic( amoebaGpuContext amoebaGpu )
kCalculateAmoebaPMEInducedDipoleForces( amoebaGpu );
copyForce( amoebaGpu, -1.0f/41.84f );
VectorOfDoubleVectors outputVector;
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaPmeForce", fileId, outputVector );
}
......@@ -1485,7 +1485,7 @@ void cudaComputeAmoebaPmeElectrostatic( amoebaGpuContext amoebaGpu )
std::vector<int> fileId;
copyForce( amoebaGpu, -1.0f/41.84f );
VectorOfDoubleVectors outputVector;
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaPrePmeForce", fileId, outputVector );
}
......
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaPmeFixedEField.cu
View file @ 25ce1664
......@@ -601,9 +601,9 @@ if( fabs(debugArray->_pSysData[jj+3*paddedNumberOfAtoms].x) > 0.0 ){
std::vector<int> fileId;
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
//cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_Field, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_FieldPolar, outputVector, gpu->psAtomIndex->_pSysData );
//cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_Field, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_FieldPolar, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaEField", fileId, outputVector );
}
delete debugArray;
......@@ -623,9 +623,9 @@ void cudaComputeAmoebaPmeFixedEField( amoebaGpuContext amoebaGpu )
std::vector<int> fileId;
fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
//cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_Field, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_FieldPolar, outputVector, gpu->psAtomIndex->_pSysData );
//cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_Field, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_FieldPolar, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaRecipEField", fileId, outputVector );
//exit(0);
}
......@@ -635,9 +635,9 @@ void cudaComputeAmoebaPmeFixedEField( amoebaGpuContext amoebaGpu )
std::vector<int> fileId;
fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
//cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_Field, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_FieldPolar, outputVector, gpu->psAtomIndex->_pSysData );
//cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_Field, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_FieldPolar, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaEField", fileId, outputVector );
}
......@@ -648,9 +648,9 @@ void cudaComputeAmoebaPmeFixedEField( amoebaGpuContext amoebaGpu )
std::vector<int> fileId;
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
//cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_Field, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_FieldPolar, outputVector, gpu->psAtomIndex->_pSysData );
//cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_Field, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_FieldPolar, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaDirectEField", fileId, outputVector );
}
}
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaPmeMutualInducedField.cu
View file @ 25ce1664
......@@ -142,7 +142,7 @@ __device__ void calculatePmeDirectMutualInducedFieldPairIxn_kernel( MutualInduce
float fkmp1 = bn1*atomI.inducedDipolePolar[1] + bn2*puir*yr;
float fkmp2 = bn1*atomI.inducedDipolePolar[2] + bn2*puir*zr;
rr3 *= -1.0f;;
rr3 *= -1.0f;
float fid0 = rr3*atomJ.inducedDipole[0] + rr5*dukr*xr;
float fid1 = rr3*atomJ.inducedDipole[1] + rr5*dukr*yr;
float fid2 = rr3*atomJ.inducedDipole[2] + rr5*dukr*zr;
......@@ -579,10 +579,10 @@ static void cudaComputeAmoebaPmeMutualInducedFieldBySOR( amoebaGpuContext amoeba
gpuContext gpu = amoebaGpu->gpuContext;
std::vector<int> fileId;
VectorOfDoubleVectors outputVector;
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_Field, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_FieldPolar, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipole, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipolePolar, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_Field, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_FieldPolar, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipole, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipolePolar, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaEFieldPolarity", fileId, outputVector );
/*
amoebaGpu->psE_FieldPolar->Download();
......@@ -592,7 +592,7 @@ static void cudaComputeAmoebaPmeMutualInducedFieldBySOR( amoebaGpuContext amoeba
(void) fprintf( amoebaGpu->log, "%s Initial setup for matrix multiply\n", methodName );
int offset = 0;
int maxPrint = 10;
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
for( int ii = 0; ii < gpu->natoms; ii++ ){
(void) fprintf( amoebaGpu->log, "%4d pol=%12.4e ", ii,
amoebaGpu->psPolarizability->_pSysData[offset] );
......@@ -610,7 +610,8 @@ static void cudaComputeAmoebaPmeMutualInducedFieldBySOR( amoebaGpuContext amoeba
offset += 3;
if( ii == maxPrint && (ii < (gpu->natoms - maxPrint) ) )ii = (gpu->natoms - maxPrint);
}
(void) fflush( amoebaGpu->log );
void) fflush( amoebaGpu->log );
*/
}
#endif
......@@ -673,8 +674,8 @@ static void cudaComputeAmoebaPmeMutualInducedFieldBySOR( amoebaGpuContext amoeba
VectorOfDoubleVectors outputVector;
// cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_Field, outputVector, gpu->psAtomIndex->_pSysData );
// cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_FieldPolar, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipole, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipolePolar, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipole, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipolePolar, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaPmeDirectMI", fileId, outputVector );
}
......@@ -721,10 +722,10 @@ static void cudaComputeAmoebaPmeMutualInducedFieldBySOR( amoebaGpuContext amoeba
std::vector<int> fileId;
fileId.push_back( iteration );
VectorOfDoubleVectors outputVector;
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_Field, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_FieldPolar, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipole, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipolePolar, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_Field, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psE_FieldPolar, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipole, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipolePolar, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaPmeMI", fileId, outputVector );
}
/*
......@@ -755,9 +756,9 @@ static void cudaComputeAmoebaPmeMutualInducedFieldBySOR( amoebaGpuContext amoeba
std::vector<int> fileId;
fileId.push_back( iteration );
VectorOfDoubleVectors outputVector;
cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipole, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipolePolar, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipole, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipolePolar, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaPmeMI", fileId, outputVector );
}
......@@ -786,9 +787,9 @@ static void cudaComputeAmoebaPmeMutualInducedFieldBySOR( amoebaGpuContext amoeba
std::vector<int> fileId;
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
//cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipole, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipolePolar, outputVector, gpu->psAtomIndex->_pSysData );
//cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipole, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psInducedDipolePolar, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaPmeMI", fileId, outputVector );
}
......
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaRotateFrame.cu
View file @ 25ce1664
......@@ -446,16 +446,11 @@ void cudaComputeAmoebaLabFrameMoments( amoebaGpuContext amoebaGpu )
#ifdef AMOEBA_DEBUG
if( amoebaGpu->log ){
// kernelTime = AmoebaTiming::getTimeOfDay() - kernelTime;
static int timestep = 0;
timestep++;
(void) fprintf( amoebaGpu->log, "Finished rotation kernel execution in %lf us\n", kernelTime ); (void) fflush( amoebaGpu->log );
(void) fprintf( amoebaGpu->log, "psLabFrameDipole=%p _pSysStream=%p _pSysStream[0]=%p _pDevStream=%p _pDevStream[0]=%p\n",
amoebaGpu->psLabFrameDipole, amoebaGpu->psLabFrameDipole->_pSysStream,
amoebaGpu->psLabFrameDipole->_pSysData, amoebaGpu->psLabFrameDipole->_pDevStream, amoebaGpu->psLabFrameDipole->_pDevData );
fflush( amoebaGpu->log );
(void) fflush( amoebaGpu->log );
//amoebaGpu->psRotationMatrix->Download();
amoebaGpu->psLabFrameDipole->Download();
(void) fprintf( amoebaGpu->log, "psLabFrameDipole completed\n" ); (void) fflush( amoebaGpu->log );
......@@ -530,8 +525,8 @@ void cudaComputeAmoebaLabFrameMoments( amoebaGpuContext amoebaGpu )
std::vector<int> fileId;
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
cudaLoadCudaFloat4Array( particles, 3, gpu->psPosq4, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( particles, 9, amoebaGpu->psRotationMatrix, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloat4Array( particles, 3, gpu->psPosq4, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( particles, 9, amoebaGpu->psRotationMatrix, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaRotationMatrices", fileId, outputVector );
}
if( 0 ){
......@@ -541,9 +536,9 @@ void cudaComputeAmoebaLabFrameMoments( amoebaGpuContext amoebaGpu )
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
cudaLoadCudaFloat4Array( particles, 3, gpu->psPosq4, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( particles, 3, amoebaGpu->psLabFrameDipole, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( particles, 9, amoebaGpu->psLabFrameQuadrupole, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloat4Array( particles, 3, gpu->psPosq4, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( particles, 3, amoebaGpu->psLabFrameDipole, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( particles, 9, amoebaGpu->psLabFrameQuadrupole, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaRotatedMoments", fileId, outputVector );
}
......@@ -562,9 +557,9 @@ void kCalculateAmoebaMultipoleForces(amoebaGpuContext amoebaGpu, bool hasAmoebaG
std::vector<int> fileId;
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
//cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psLabFrameDipole, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloatArray( gpu->natoms, 9, amoebaGpu->psLabFrameQuadrupole, outputVector, gpu->psAtomIndex->_pSysData );
//cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psLabFrameDipole, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 9, amoebaGpu->psLabFrameQuadrupole, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaLabMoments", fileId, outputVector );
}
......@@ -611,6 +606,16 @@ void kCalculateAmoebaMultipoleForces(amoebaGpuContext amoebaGpu, bool hasAmoebaG
cudaComputeAmoebaMapTorquesAndAddTotalForce( amoebaGpu, amoebaGpu->psTorque, amoebaGpu->psForce, amoebaGpu->gpuContext->psForce4 );
if( 0 ){
gpuContext gpu = amoebaGpu->gpuContext;
std::vector<int> fileId;
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
//cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloat4Array( gpu->natoms, 3, amoebaGpu->gpuContext->psForce4, outputVector, gpu->psAtomIndex->_pSysData, 1.0f/4.184 );
cudaWriteVectorOfDoubleVectorsToFile( "CudaMpole", fileId, outputVector );
}
} else {
cudaComputeAmoebaPmeElectrostatic( amoebaGpu );
}
......
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaVdw14_7.cu
View file @ 25ce1664
......@@ -715,8 +715,8 @@ void kCalculateAmoebaVdw14_7Forces( amoebaGpuContext amoebaGpu, int applyCutoff
std::vector<int> fileId;
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloat4Array( gpu->natoms, 3, psTempForce, outputVector, gpu->psAtomIndex->_pSysData );
cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaLoadCudaFloat4Array( gpu->natoms, 3, psTempForce, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaVdw", fileId, outputVector );
delete psTempForce;
//exit(0);
......
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaWcaDispersion.cu
View file @ 25ce1664
......@@ -631,8 +631,8 @@ void kCalculateAmoebaWcaDispersionForces( amoebaGpuContext amoebaGpu )
std::vector<int> fileId;
//fileId.push_back( 0 );
VectorOfDoubleVectors outputVector;
cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, NULL );
cudaLoadCudaFloatArray( gpu->natoms, 3, psTempForce, outputVector, NULL );
cudaLoadCudaFloat4Array( gpu->natoms, 3, gpu->psPosq4, outputVector, NULL, 1.0f );
cudaLoadCudaFloatArray( gpu->natoms, 3, psTempForce, outputVector, NULL, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaWca", fileId, outputVector );
delete psTempForce;
//exit(0);
......
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