/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2016,2017,2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2016,2017,2018,2019,2020,2021, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/stringutil.h"
+#include "gromacs/ewald/pme_coordinate_receiver_gpu.h"
#include "pme_gpu_internal.h"
#include "pme_gpu_settings.h"
void inline parallel_3dfft_execute_gpu_wrapper(gmx_pme_t* pme,
const int gridIndex,
enum gmx_fft_direction dir,
- gmx_wallcycle_t wcycle)
+ gmx_wallcycle* wcycle)
{
- GMX_ASSERT(gridIndex == 0, "Only single grid supported");
if (pme_gpu_settings(pme->gpu).performGPUFFT)
{
- wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
- wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_PME);
+ wallcycle_start_nocount(wcycle, WallCycleCounter::LaunchGpu);
+ wallcycle_sub_start_nocount(wcycle, WallCycleSubCounter::LaunchGpuPme);
pme_gpu_3dfft(pme->gpu, dir, gridIndex);
- wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_PME);
- wallcycle_stop(wcycle, ewcLAUNCH_GPU);
+ wallcycle_sub_stop(wcycle, WallCycleSubCounter::LaunchGpuPme);
+ wallcycle_stop(wcycle, WallCycleCounter::LaunchGpu);
}
else
{
- wallcycle_start(wcycle, ewcPME_FFT_MIXED_MODE);
+ wallcycle_start(wcycle, WallCycleCounter::PmeFftMixedMode);
#pragma omp parallel for num_threads(pme->nthread) schedule(static)
for (int thread = 0; thread < pme->nthread; thread++)
{
gmx_parallel_3dfft_execute(pme->pfft_setup[gridIndex], dir, thread, wcycle);
}
- wallcycle_stop(wcycle, ewcPME_FFT_MIXED_MODE);
+ wallcycle_stop(wcycle, WallCycleCounter::PmeFftMixedMode);
}
}
if (stepWork.haveDynamicBox || shouldUpdateBox) // || is to make the first computation always update
{
- wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
- wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_PME);
+ wallcycle_start_nocount(wcycle, WallCycleCounter::LaunchGpu);
+ wallcycle_sub_start_nocount(wcycle, WallCycleSubCounter::LaunchGpuPme);
pme_gpu_update_input_box(pmeGpu, box);
- wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_PME);
- wallcycle_stop(wcycle, ewcLAUNCH_GPU);
+ wallcycle_sub_stop(wcycle, WallCycleSubCounter::LaunchGpuPme);
+ wallcycle_stop(wcycle, WallCycleCounter::LaunchGpu);
if (!pme_gpu_settings(pmeGpu).performGPUSolve)
{
}
}
-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,
+ const bool useGpuDirectComm,
+ gmx::PmeCoordinateReceiverGpu* pmeCoordinateReceiverGpu)
{
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(xReadyOnDevice || !pme->bPPnode, "Need a valid xReadyOnDevice on PP+PME ranks.");
+ 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);
- wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_PME);
- wallcycle_stop(wcycle, ewcLAUNCH_GPU);
+ wallcycle_start_nocount(wcycle, WallCycleCounter::LaunchGpu);
+ wallcycle_sub_start_nocount(wcycle, WallCycleSubCounter::LaunchGpuPme);
+ pme_gpu_spread(
+ pmeGpu, xReadyOnDevice, fftgrids, computeSplines, spreadCharges, lambdaQ, useGpuDirectComm, pmeCoordinateReceiverGpu);
+ wallcycle_sub_stop(wcycle, WallCycleSubCounter::LaunchGpuPme);
+ wallcycle_stop(wcycle, WallCycleCounter::LaunchGpu);
}
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)
{
- wallcycle_start(wcycle, ewcWAIT_GPU_PME_SPREAD);
+ wallcycle_start(wcycle, WallCycleCounter::WaitGpuPmeSpread);
pme_gpu_sync_spread_grid(pme->gpu);
- wallcycle_stop(wcycle, ewcWAIT_GPU_PME_SPREAD);
+ wallcycle_stop(wcycle, WallCycleCounter::WaitGpuPmeSpread);
}
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, WallCycleCounter::LaunchGpu);
+ wallcycle_sub_start_nocount(wcycle, WallCycleSubCounter::LaunchGpuPme);
+ pme_gpu_solve(pmeGpu, gridIndex, cfftgrid, gridOrdering, computeEnergyAndVirial);
+ wallcycle_sub_stop(wcycle, WallCycleSubCounter::LaunchGpuPme);
+ wallcycle_stop(wcycle, WallCycleCounter::LaunchGpu);
+ }
+ else
+ {
+ wallcycle_start(wcycle, WallCycleCounter::PmeSolveMixedMode);
+#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, WallCycleCounter::PmeSolveMixedMode);
}
- 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.");
return;
}
- 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));
- wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_PME);
- wallcycle_stop(wcycle, ewcLAUNCH_GPU);
+ wallcycle_start_nocount(wcycle, WallCycleCounter::LaunchGpu);
+ wallcycle_sub_start_nocount(wcycle, WallCycleSubCounter::LaunchGpuPme);
+
+ float** fftgrids = pme->fftgrid;
+ pme_gpu_gather(pme->gpu, fftgrids, lambdaQ);
+ wallcycle_sub_stop(wcycle, WallCycleSubCounter::LaunchGpuPme);
+ wallcycle_stop(wcycle, WallCycleCounter::LaunchGpu);
}
//! Accumulate the \c forcesToAdd to \c f, using the available threads.
{
const int end = forceToAdd.size();
- int gmx_unused nt = gmx_omp_nthreads_get(emntPME);
+ int gmx_unused nt = gmx_omp_nthreads_get(ModuleMultiThread::Pme);
#pragma omp parallel for num_threads(nt) schedule(static)
for (int i = 0; i < end; i++)
{
gmx::ForceWithVirial* forceWithVirial,
gmx_enerdata_t* enerd)
{
- wallcycle_start(wcycle, ewcPME_GPU_F_REDUCTION);
+ wallcycle_start(wcycle, WallCycleCounter::PmeGpuFReduction);
GMX_ASSERT(forceWithVirial, "Invalid force pointer");
if (computeEnergyAndVirial)
GMX_ASSERT(enerd, "Invalid energy output manager");
forceWithVirial->addVirialContribution(output.coulombVirial_);
enerd->term[F_COUL_RECIP] += output.coulombEnergy_;
+ enerd->dvdl_lin[FreeEnergyPerturbationCouplingType::Coul] += output.coulombDvdl_;
}
if (output.haveForceOutput_)
{
sum_forces(forceWithVirial->force_, output.forces_);
}
- wallcycle_stop(wcycle, ewcPME_GPU_F_REDUCTION);
+ wallcycle_stop(wcycle, WallCycleCounter::PmeGpuFReduction);
}
bool pme_gpu_try_finish_task(gmx_pme_t* pme,
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.");
// time needed for that checking, but do not yet record that the
// gather has occured.
bool needToSynchronize = true;
- constexpr bool c_streamQuerySupported = (GMX_GPU == GMX_GPU_CUDA);
+ constexpr bool c_streamQuerySupported = GMX_GPU_CUDA;
+
// TODO: implement c_streamQuerySupported with an additional GpuEventSynchronizer per stream (#2521)
if ((completionKind == GpuTaskCompletion::Check) && c_streamQuerySupported)
{
- wallcycle_start_nocount(wcycle, ewcWAIT_GPU_PME_GATHER);
+ wallcycle_start_nocount(wcycle, WallCycleCounter::WaitGpuPmeGather);
// Query the PME stream for completion of all tasks enqueued and
// if we're not done, stop the timer before early return.
const bool pmeGpuDone = pme_gpu_stream_query(pme->gpu);
- wallcycle_stop(wcycle, ewcWAIT_GPU_PME_GATHER);
+ wallcycle_stop(wcycle, WallCycleCounter::WaitGpuPmeGather);
if (!pmeGpuDone)
{
needToSynchronize = false;
}
- wallcycle_start(wcycle, ewcWAIT_GPU_PME_GATHER);
+ wallcycle_start(wcycle, WallCycleCounter::WaitGpuPmeGather);
// If the above check passed, then there is no need to make an
// explicit synchronization call.
if (needToSynchronize)
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);
- wallcycle_stop(wcycle, ewcWAIT_GPU_PME_GATHER);
+ PmeOutput output = pme_gpu_getOutput(
+ *pme, computeEnergyAndVirial, pme->gpu->common->ngrids > 1 ? lambdaQ : 1.0);
+ wallcycle_stop(wcycle, WallCycleCounter::WaitGpuPmeGather);
GMX_ASSERT(pme->gpu->settings.useGpuForceReduction == !output.haveForceOutput_,
"When forces are reduced on the CPU, there needs to be force output");
}
// 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.");
- wallcycle_start(wcycle, ewcWAIT_GPU_PME_GATHER);
+ wallcycle_start(wcycle, WallCycleCounter::WaitGpuPmeGather);
// Synchronize the whole PME stream at once, including D2H result transfers
// if there are outputs we need to wait for at this step; we still call getOutputs
pme_gpu_synchronize(pme->gpu);
}
- PmeOutput output = pme_gpu_getOutput(*pme, computeEnergyAndVirial);
- wallcycle_stop(wcycle, ewcWAIT_GPU_PME_GATHER);
+ PmeOutput output = pme_gpu_getOutput(
+ *pme, computeEnergyAndVirial, pme->gpu->common->ngrids > 1 ? lambdaQ : 1.0);
+ wallcycle_stop(wcycle, WallCycleCounter::WaitGpuPmeGather);
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);
{
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);
+ wallcycle_start_nocount(wcycle, WallCycleCounter::LaunchGpu);
+ wallcycle_sub_start_nocount(wcycle, WallCycleSubCounter::LaunchGpuPme);
pme_gpu_update_timings(pme->gpu);
pme_gpu_clear_grids(pme->gpu);
pme_gpu_clear_energy_virial(pme->gpu);
- wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_PME);
- wallcycle_stop(wcycle, ewcLAUNCH_GPU);
+ wallcycle_sub_stop(wcycle, WallCycleSubCounter::LaunchGpuPme);
+ wallcycle_stop(wcycle, WallCycleCounter::LaunchGpu);
}
-void* pme_gpu_get_device_f(const gmx_pme_t* pme)
+DeviceBuffer<gmx::RVec> pme_gpu_get_device_f(const gmx_pme_t* pme)
{
if (!pme || !pme_gpu_active(pme))
{
- return nullptr;
+ return DeviceBuffer<gmx::RVec>{};
}
return pme_gpu_get_kernelparam_forces(pme->gpu);
}
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