enum gmx_fft_direction dir,
gmx_wallcycle_t wcycle)
{
- GMX_ASSERT(gridIndex == 0, "Only single grid supported");
if (pme_gpu_settings(pme->gpu).performGPUFFT)
{
wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
}
}
-void pme_gpu_launch_spread(gmx_pme_t* pme, GpuEventSynchronizer* xReadyOnDevice, gmx_wallcycle* wcycle)
+void pme_gpu_launch_spread(gmx_pme_t* pme,
+ GpuEventSynchronizer* xReadyOnDevice,
+ gmx_wallcycle* wcycle,
+ const real lambdaQ)
{
GMX_ASSERT(pme_gpu_active(pme), "This should be a GPU run of PME but it is not enabled.");
GMX_ASSERT(xReadyOnDevice || !pme->bPPnode || (GMX_GPU != GMX_GPU_CUDA),
"Need a valid xReadyOnDevice on PP+PME ranks with CUDA.");
+ GMX_ASSERT(pme->doCoulomb, "Only Coulomb PME can be run on GPU.");
PmeGpu* pmeGpu = pme->gpu;
- const unsigned int gridIndex = 0;
- real* fftgrid = pme->fftgrid[gridIndex];
+ GMX_ASSERT(pmeGpu->common->ngrids == 1 || (pmeGpu->common->ngrids == 2 && pme->bFEP_q),
+ "If not decoupling Coulomb interactions there should only be one FEP grid. If "
+ "decoupling Coulomb interactions there should be two grids.");
+
+ /* PME on GPU can currently manage two grids:
+ * grid_index=0: Coulomb PME with charges in the normal state or from FEP state A.
+ * grid_index=1: Coulomb PME with charges from FEP state B.
+ */
+ real** fftgrids = pme->fftgrid;
/* Spread the coefficients on a grid */
const bool computeSplines = true;
const bool spreadCharges = true;
wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_PME);
- pme_gpu_spread(pmeGpu, xReadyOnDevice, gridIndex, fftgrid, computeSplines, spreadCharges);
+ pme_gpu_spread(pmeGpu, xReadyOnDevice, fftgrids, computeSplines, spreadCharges, lambdaQ);
wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_PME);
wallcycle_stop(wcycle, ewcLAUNCH_GPU);
}
void pme_gpu_launch_complex_transforms(gmx_pme_t* pme, gmx_wallcycle* wcycle, const gmx::StepWorkload& stepWork)
{
- PmeGpu* pmeGpu = pme->gpu;
- const auto& settings = pmeGpu->settings;
- const unsigned int gridIndex = 0;
- t_complex* cfftgrid = pme->cfftgrid[gridIndex];
+ PmeGpu* pmeGpu = pme->gpu;
+ const auto& settings = pmeGpu->settings;
// There's no support for computing energy without virial, or vice versa
const bool computeEnergyAndVirial = stepWork.computeEnergy || stepWork.computeVirial;
if (!settings.performGPUFFT)
try
{
- /* do R2C 3D-FFT */
- parallel_3dfft_execute_gpu_wrapper(pme, gridIndex, GMX_FFT_REAL_TO_COMPLEX, wcycle);
-
- /* solve in k-space for our local cells */
- if (settings.performGPUSolve)
- {
- // TODO grid ordering should be set up at pme init time.
- const auto gridOrdering = settings.useDecomposition ? GridOrdering::YZX : GridOrdering::XYZ;
- wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
- wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_PME);
- pme_gpu_solve(pmeGpu, cfftgrid, gridOrdering, computeEnergyAndVirial);
- wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_PME);
- wallcycle_stop(wcycle, ewcLAUNCH_GPU);
- }
- else
+ /* The 3dffts and the solve are done in a loop to simplify things, even if this means that
+ * there will be two kernel launches for solve. */
+ for (int gridIndex = 0; gridIndex < pmeGpu->common->ngrids; gridIndex++)
{
- wallcycle_start(wcycle, ewcPME_SOLVE_MIXED_MODE);
-#pragma omp parallel for num_threads(pme->nthread) schedule(static)
- for (int thread = 0; thread < pme->nthread; thread++)
+ /* do R2C 3D-FFT */
+ t_complex* cfftgrid = pme->cfftgrid[gridIndex];
+ parallel_3dfft_execute_gpu_wrapper(pme, gridIndex, GMX_FFT_REAL_TO_COMPLEX, wcycle);
+
+ /* solve in k-space for our local cells */
+ if (settings.performGPUSolve)
{
- solve_pme_yzx(pme, cfftgrid, pme->boxVolume, computeEnergyAndVirial, pme->nthread, thread);
+ const auto gridOrdering =
+ settings.useDecomposition ? GridOrdering::YZX : GridOrdering::XYZ;
+ wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
+ wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_PME);
+ pme_gpu_solve(pmeGpu, gridIndex, cfftgrid, gridOrdering, computeEnergyAndVirial);
+ wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_PME);
+ wallcycle_stop(wcycle, ewcLAUNCH_GPU);
+ }
+ else
+ {
+ wallcycle_start(wcycle, ewcPME_SOLVE_MIXED_MODE);
+#pragma omp parallel for num_threads(pme->nthread) schedule(static)
+ for (int thread = 0; thread < pme->nthread; thread++)
+ {
+ solve_pme_yzx(pme, cfftgrid, pme->boxVolume, computeEnergyAndVirial,
+ pme->nthread, thread);
+ }
+ wallcycle_stop(wcycle, ewcPME_SOLVE_MIXED_MODE);
}
- wallcycle_stop(wcycle, ewcPME_SOLVE_MIXED_MODE);
- }
- parallel_3dfft_execute_gpu_wrapper(pme, gridIndex, GMX_FFT_COMPLEX_TO_REAL, wcycle);
+ parallel_3dfft_execute_gpu_wrapper(pme, gridIndex, GMX_FFT_COMPLEX_TO_REAL, wcycle);
+ }
}
GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
}
-void pme_gpu_launch_gather(const gmx_pme_t* pme, gmx_wallcycle gmx_unused* wcycle)
+void pme_gpu_launch_gather(const gmx_pme_t* pme, gmx_wallcycle gmx_unused* wcycle, const real lambdaQ)
{
GMX_ASSERT(pme_gpu_active(pme), "This should be a GPU run of PME but it is not enabled.");
wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_PME);
- const unsigned int gridIndex = 0;
- real* fftgrid = pme->fftgrid[gridIndex];
- pme_gpu_gather(pme->gpu, reinterpret_cast<float*>(fftgrid));
+
+ float** fftgrids = pme->fftgrid;
+ pme_gpu_gather(pme->gpu, fftgrids, lambdaQ);
wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_PME);
wallcycle_stop(wcycle, ewcLAUNCH_GPU);
}
GMX_ASSERT(enerd, "Invalid energy output manager");
forceWithVirial->addVirialContribution(output.coulombVirial_);
enerd->term[F_COUL_RECIP] += output.coulombEnergy_;
+ enerd->dvdl_lin[efptCOUL] += output.coulombDvdl_;
}
if (output.haveForceOutput_)
{
gmx_wallcycle* wcycle,
gmx::ForceWithVirial* forceWithVirial,
gmx_enerdata_t* enerd,
+ const real lambdaQ,
GpuTaskCompletion completionKind)
{
GMX_ASSERT(pme_gpu_active(pme), "This should be a GPU run of PME but it is not enabled.");
pme_gpu_update_timings(pme->gpu);
// There's no support for computing energy without virial, or vice versa
const bool computeEnergyAndVirial = stepWork.computeEnergy || stepWork.computeVirial;
- PmeOutput output = pme_gpu_getOutput(*pme, computeEnergyAndVirial);
+ PmeOutput output = pme_gpu_getOutput(*pme, computeEnergyAndVirial,
+ pme->gpu->common->ngrids > 1 ? lambdaQ : 1.0);
wallcycle_stop(wcycle, ewcWAIT_GPU_PME_GATHER);
GMX_ASSERT(pme->gpu->settings.useGpuForceReduction == !output.haveForceOutput_,
}
// This is used by PME-only ranks
-PmeOutput pme_gpu_wait_finish_task(gmx_pme_t* pme, const bool computeEnergyAndVirial, gmx_wallcycle* wcycle)
+PmeOutput pme_gpu_wait_finish_task(gmx_pme_t* pme,
+ const bool computeEnergyAndVirial,
+ const real lambdaQ,
+ gmx_wallcycle* wcycle)
{
GMX_ASSERT(pme_gpu_active(pme), "This should be a GPU run of PME but it is not enabled.");
pme_gpu_synchronize(pme->gpu);
}
- PmeOutput output = pme_gpu_getOutput(*pme, computeEnergyAndVirial);
+ PmeOutput output = pme_gpu_getOutput(*pme, computeEnergyAndVirial,
+ pme->gpu->common->ngrids > 1 ? lambdaQ : 1.0);
wallcycle_stop(wcycle, ewcWAIT_GPU_PME_GATHER);
return output;
}
const gmx::StepWorkload& stepWork,
gmx_wallcycle* wcycle,
gmx::ForceWithVirial* forceWithVirial,
- gmx_enerdata_t* enerd)
+ gmx_enerdata_t* enerd,
+ const real lambdaQ)
{
// There's no support for computing energy without virial, or vice versa
const bool computeEnergyAndVirial = stepWork.computeEnergy || stepWork.computeVirial;
- PmeOutput output = pme_gpu_wait_finish_task(pme, computeEnergyAndVirial, wcycle);
+ PmeOutput output = pme_gpu_wait_finish_task(
+ pme, computeEnergyAndVirial, pme->gpu->common->ngrids > 1 ? lambdaQ : 1.0, wcycle);
GMX_ASSERT(pme->gpu->settings.useGpuForceReduction == !output.haveForceOutput_,
"When forces are reduced on the CPU, there needs to be force output");
pme_gpu_reduce_outputs(computeEnergyAndVirial, output, wcycle, forceWithVirial, enerd);
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff