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Commit e0741f7b authored by Mark Friedrichs's avatar Mark Friedrichs
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Removed logging output

parent a2dc3e23
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Showing with 23 additions and 14 deletions
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaElectrostatic.cu
View file @ e0741f7b
......@@ -777,9 +777,11 @@ void cudaComputeAmoebaElectrostatic( amoebaGpuContext amoebaGpu )
if (gpu->bOutputBufferPerWarp){
#ifdef AMOEBA_DEBUG
(void) fprintf( amoebaGpu->log, "kCalculateAmoebaCudaElectrostaticN2Forces warp: numBlocks=%u numThreads=%u bufferPerWarp=%u atm=%lu shrd=%lu ixnCt=%lu workUnits=%u\n",
amoebaGpu->nonbondBlocks, threadsPerBlock, amoebaGpu->bOutputBufferPerWarp,
sizeof(ElectrostaticParticle), sizeof(ElectrostaticParticle)*threadsPerBlock, (*gpu->psInteractionCount)[0], gpu->sim.workUnits ); (void) fflush( amoebaGpu->log );
#endif
kCalculateAmoebaCudaElectrostaticN2ByWarpForces_kernel<<<amoebaGpu->nonbondBlocks, threadsPerBlock, sizeof(ElectrostaticParticle)*threadsPerBlock>>>(
......
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaFixedEAndGkFields.cu
View file @ e0741f7b
......@@ -411,7 +411,6 @@ void cudaComputeAmoebaFixedEAndGkFields( amoebaGpuContext amoebaGpu )
kClearFields_3( amoebaGpu, 3 );
if (gpu->bOutputBufferPerWarp){
(void) fprintf( amoebaGpu->log, "N2 warp\n" );
kCalculateAmoebaFixedEAndGkFieldN2ByWarp_kernel<<<amoebaGpu->nonbondBlocks, threadsPerBlock, sizeof(FixedFieldParticle)*threadsPerBlock>>>(
amoebaGpu->psWorkUnit->_pDevData,
gpu->psPosq4->_pDevData,
......
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaKirkwood.cu
View file @ e0741f7b
......@@ -1893,14 +1893,16 @@ void kCalculateAmoebaKirkwood( amoebaGpuContext amoebaGpu )
//unsigned int eDiffhreadsPerBlock = getThreadsPerBlock( amoebaGpu, sizeof(KirkwoodEDiffParticle));
//unsigned int maxThreadsPerBlock = threadsPerBlock> eDiffhreadsPerBlock ? threadsPerBlock : eDiffhreadsPerBlock;
#ifdef AMOEBA_DEBUG
if( amoebaGpu->log ){
(void) fprintf( amoebaGpu->log, "kCalculateAmoebaCudaKirkwood: blcks=%u tds=%u %u bPrWrp=%u atm=%lu shrd=%lu ixnCt=%lu workUnits=%u\n",
amoebaGpu->nonbondBlocks, threadsPerBlock, maxThreads, amoebaGpu->bOutputBufferPerWarp,
sizeof(KirkwoodParticle), sizeof(KirkwoodParticle)*threadsPerBlock,
(*gpu->psInteractionCount)[0], gpu->sim.workUnits );
(void) fflush( amoebaGpu->log );
}
#endif
}
kClearFields_1( amoebaGpu );
......
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaLocalForces.cu
View file @ e0741f7b
......@@ -1626,6 +1626,7 @@ void kCalculateAmoebaLocalForces_kernel()
void kCalculateAmoebaLocalForces(amoebaGpuContext gpu)
{
#ifdef AMOEBA_DEBUG
if( gpu->log ){
static int call = 1;
if( call == 0 ){
......@@ -1634,6 +1635,7 @@ void kCalculateAmoebaLocalForces(amoebaGpuContext gpu)
call++;
}
}
#endif
kCalculateAmoebaLocalForces_kernel<<<gpu->gpuContext->sim.blocks, gpu->gpuContext->sim.localForces_threads_per_block>>>();
LAUNCHERROR("kCalculateAmoebaLocalForces");
......
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaMapTorques.cu
View file @ e0741f7b
......@@ -701,7 +701,7 @@ void cudaComputeAmoebaMapTorques( amoebaGpuContext amoebaGpu, CUDAStream<float>*
// check that BLOCK_SIZE >= amoebaGpu->maxMapTorqueDifference
if( amoebaGpu->maxMapTorqueDifference > BLOCK_SIZE ){
(void) fprintf( amoebaGpu->log, "cudaComputeAmoebaMapTorques: block size (%d) in amoebaMapTorqueReduce_kernel is too small ( > %d)! -- aborting.\n"
(void) fprintf( stderr, "cudaComputeAmoebaMapTorques: block size (%d) in amoebaMapTorqueReduce_kernel is too small ( > %d)! -- aborting.\n"
"This is likely due to the presence of disulfide bond or other bond between atoms whose indices is greater than %d; this limitation will be removed w/ the next software update.\n",
BLOCK_SIZE, amoebaGpu->maxMapTorqueDifference, BLOCK_SIZE );
exit(-1);
......@@ -872,7 +872,7 @@ void cudaComputeAmoebaMapTorquesAndAddTotalForce( amoebaGpuContext amoebaGpu,
// check that BLOCK_SIZE >= amoebaGpu->maxMapTorqueDifference
if( amoebaGpu->maxMapTorqueDifference > BLOCK_SIZE ){
(void) fprintf( amoebaGpu->log, "cudaComputeAmoebaMapTorquesAndAddTotalForce: block size (%d) in amoebaMapTorqueReduce_kernel is too small ( > %d)! -- aborting.\n"
(void) fprintf( stderr, "cudaComputeAmoebaMapTorquesAndAddTotalForce: block size (%d) in amoebaMapTorqueReduce_kernel is too small ( > %d)! -- aborting.\n"
"This is likely due to the presence of disulfide bond or other bond between atoms whose indices is greater than %d; this limitation will be removed w/ the next software update.\n",
BLOCK_SIZE, amoebaGpu->maxMapTorqueDifference, BLOCK_SIZE );
exit(-1);
......@@ -1075,7 +1075,7 @@ void cudaComputeAmoebaMapTorquesAndAddTotalForce2( amoebaGpuContext amoebaGpu,
// check that BLOCK_SIZE >= amoebaGpu->maxMapTorqueDifference
if( amoebaGpu->maxMapTorqueDifference > BLOCK_SIZE ){
(void) fprintf( amoebaGpu->log, "cudaComputeAmoebaMapTorquesAndAddTotalForce2: block size (%d) in amoebaMapTorqueReduce_kernel is too small ( > %d)! -- aborting.\n"
(void) fprintf( stderr, "cudaComputeAmoebaMapTorquesAndAddTotalForce2: block size (%d) in amoebaMapTorqueReduce_kernel is too small ( > %d)! -- aborting.\n"
"This is likely due to the presence of disulfide bond or other bond between atoms whose indices is greater than %d; this limitation will be removed w/ the next software update.\n",
BLOCK_SIZE, amoebaGpu->maxMapTorqueDifference, BLOCK_SIZE );
exit(-1);
......
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaPmeDirectElectrostatic.cu
View file @ e0741f7b
......@@ -1392,6 +1392,7 @@ extern double kReduceEnergy( gpuContext gpu);
void cudaComputeAmoebaPmeElectrostatic( amoebaGpuContext amoebaGpu )
{
#ifdef AMOEBA_DEBUG
if( 0 ){
gpuContext gpu = amoebaGpu->gpuContext;
std::vector<int> fileId;
......@@ -1441,7 +1442,9 @@ void cudaComputeAmoebaPmeElectrostatic( amoebaGpuContext amoebaGpu )
//zeroForce( amoebaGpu );
exit(0);
}
#endif
#ifdef AMOEBA_DEBUG
if( 0 ){
gpuContext gpu = amoebaGpu->gpuContext;
std::vector<int> fileId;
......@@ -1476,6 +1479,7 @@ void cudaComputeAmoebaPmeElectrostatic( amoebaGpuContext amoebaGpu )
cudaLoadCudaFloatArray( gpu->natoms, 3, amoebaGpu->psForce, outputVector, gpu->psAtomIndex->_pSysData, 1.0f );
cudaWriteVectorOfDoubleVectorsToFile( "CudaPrePmeForce", fileId, outputVector );
}
#endif
cudaComputeAmoebaPmeDirectElectrostatic( amoebaGpu );
kCalculateAmoebaPMEInducedDipoleForces( amoebaGpu );
......
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaPmeMutualInducedField.cu
View file @ e0741f7b
......@@ -769,16 +769,16 @@ void) fflush( amoebaGpu->log );
amoebaGpu->psCurrentEpsilon->_pSysData[1],
amoebaGpu->psCurrentEpsilon->_pSysData[2], done );
(void) fflush( amoebaGpu->log );
#endif
// exit if nan
if( 0 && amoebaGpu->mutualInducedCurrentEpsilon != amoebaGpu->mutualInducedCurrentEpsilon ){
(void) fprintf( amoebaGpu->log, "PME MI iteration=%3d eps is nan -- exiting.\n", iteration );
(void) fprintf( stderr, "PME MI iteration=%3d eps is nan -- exiting.\n", iteration );
exit(0);
}
iteration++;
}
......
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaRotateFrame.cu
View file @ e0741f7b
......@@ -434,7 +434,7 @@ void cudaComputeAmoebaLabFrameMoments( amoebaGpuContext amoebaGpu )
amoebaGpu->psMolecularDipole->_pSysData[mIndex],
amoebaGpu->psMolecularDipole->_pSysData[mIndex+1],
amoebaGpu->psMolecularDipole->_pSysData[mIndex+2] );
if( ii == 30 )ii = gpu->natoms - 30;
if( ii == 30 )ii = gpu->natoms - 30;
}
}
// int64 kernelTime = AmoebaTiming::getTimeOfDay();
......@@ -605,8 +605,8 @@ void kCalculateAmoebaMultipoleForces(amoebaGpuContext amoebaGpu, bool hasAmoebaG
// check if induce dipole calculation converged -- abort if it did not
if( amoebaGpu->mutualInducedDone == 0 ){
(void) fprintf( amoebaGpu->log, "%s induced dipole calculation did not converge -- aborting!\n", methodName.c_str() );
(void) fflush( amoebaGpu->log );
(void) fprintf( stderr, "%s induced dipole calculation did not converge -- aborting!\n", methodName.c_str() );
(void) fflush( stderr );
exit(-1);
}
......
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaVdw14_7.cu
View file @ e0741f7b
......@@ -583,6 +583,7 @@ void kCalculateAmoebaVdw14_7Forces( amoebaGpuContext amoebaGpu, int applyCutoff
sizeof(unsigned int)*gpu->sim.nonbond_threads_per_block>>>(gpu->sim.pInteractingWorkUnit);
LAUNCHERROR("kFindInteractionsWithinBlocksVdwPeriodic");
#ifdef AMOEBA_DEBUG
if( 0 ){
gpu->psInteractionCount->Download();
gpu->psInteractingWorkUnit->Download();
......@@ -605,6 +606,7 @@ void kCalculateAmoebaVdw14_7Forces( amoebaGpuContext amoebaGpu, int applyCutoff
}
(void) fflush( amoebaGpu->log );
}
#endif
if (gpu->bOutputBufferPerWarp){
kCalculateAmoebaVdw14_7CutoffByWarp_kernel<<<amoebaGpu->nonbondBlocks, threadsPerBlock, sizeof(Vdw14_7Particle)*threadsPerBlock>>>(
......
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaWcaDispersion.cu
View file @ e0741f7b
......@@ -30,10 +30,6 @@ void GetCalculateAmoebaCudaWcaDispersionSim(amoebaGpuContext amoebaGpu)
cudaError_t status;
gpuContext gpu = amoebaGpu->gpuContext;
status = cudaMemcpyFromSymbol(&gpu->sim, cSim, sizeof(cudaGmxSimulation));
fprintf( stderr, "In GetCalculateAmoebaCudaWcaDispersionSim: %p %lu %u\n",
gpu->psInteractionCount->_pSysData, gpu->psInteractionCount->_pSysData[0], gpu->sim.workUnits );
RTERROR(status, "GetCalculateAmoebaCudaWcaDispersionSim: cudaMemcpyFromSymbol: SetSim copy from cSim failed");
status = cudaMemcpyFromSymbol(&amoebaGpu->amoebaSim, cAmoebaSim, sizeof(cudaAmoebaGmxSimulation));
RTERROR(status, "GetCalculateAmoebaCudaWcaDispersionSim: cudaMemcpyFromSymbol: SetSim copy from cAmoebaSim failed");
......@@ -612,6 +608,7 @@ void kCalculateAmoebaWcaDispersionForces( amoebaGpuContext amoebaGpu )
kReduceWcaDispersionToFloat4( amoebaGpu, gpu->psForce4 );
#ifdef AMOEBA_DEBUG
if( 0 ){
gpu->psEnergy->Download();
double sum = 0.0;
......@@ -622,6 +619,7 @@ void kCalculateAmoebaWcaDispersionForces( amoebaGpuContext amoebaGpu )
}
(void) fprintf( amoebaGpu->log,"%14.7e QQ SUM\n", sum );
}
#endif
if( 0 ){
int paddedNumberOfAtoms = amoebaGpu->gpuContext->sim.paddedNumberOfAtoms;
......
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