*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2011-2019, by the GROMACS development team, led by
+ * Copyright (c) 2011-2019,2020, 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/mdlib/qmmm.h"
#include "gromacs/mdlib/sighandler.h"
#include "gromacs/mdlib/stophandler.h"
+#include "gromacs/mdlib/updategroups.h"
#include "gromacs/mdrun/mdmodules.h"
#include "gromacs/mdrun/simulationcontext.h"
#include "gromacs/mdrunutility/handlerestart.h"
//! True if the Buffer ops development feature is enabled
// TODO: when the trigger of the buffer ops offload is fully automated this should go away
bool enableGpuBufferOps = false;
+ //! If true, forces 'mdrun -update auto' default to 'gpu'
+ bool forceGpuUpdateDefault = false;
//! True if the GPU halo exchange development feature is enabled
bool enableGpuHaloExchange = false;
//! True if the PME PP direct communication GPU development feature is enabled
#pragma GCC diagnostic ignored "-Wunused-result"
devFlags.enableGpuBufferOps = (getenv("GMX_USE_GPU_BUFFER_OPS") != nullptr)
&& (GMX_GPU == GMX_GPU_CUDA) && useGpuForNonbonded;
+ devFlags.forceGpuUpdateDefault = (getenv("GMX_FORCE_UPDATE_DEFAULT_GPU") != nullptr);
devFlags.enableGpuHaloExchange =
(getenv("GMX_GPU_DD_COMMS") != nullptr && GMX_THREAD_MPI && (GMX_GPU == GMX_GPU_CUDA));
devFlags.enableGpuPmePPComm =
GMX_LOG(mdlog.warning)
.asParagraph()
.appendTextFormatted(
- "NOTE: This run uses the 'GPU buffer ops' feature, enabled by the "
+ "This run uses the 'GPU buffer ops' feature, enabled by the "
"GMX_USE_GPU_BUFFER_OPS environment variable.");
}
+ if (devFlags.forceGpuUpdateDefault)
+ {
+ GMX_LOG(mdlog.warning)
+ .asParagraph()
+ .appendTextFormatted(
+ "This run will default to '-update gpu' as requested by the "
+ "GMX_FORCE_UPDATE_DEFAULT_GPU environment variable. GPU update with domain "
+ "decomposition lacks substantial testing and should be used with caution.");
+ }
+
if (devFlags.enableGpuHaloExchange)
{
if (useGpuForNonbonded)
{
if (!devFlags.enableGpuBufferOps)
{
- gmx_fatal(FARGS,
- "Cannot enable GPU halo exchange without GPU buffer operations, set "
- "GMX_USE_GPU_BUFFER_OPS=1\n");
+ GMX_LOG(mdlog.warning)
+ .asParagraph()
+ .appendTextFormatted(
+ "Enabling GPU buffer operations required by GMX_GPU_DD_COMMS "
+ "(equivalent with GMX_USE_GPU_BUFFER_OPS=1).");
+ devFlags.enableGpuBufferOps = true;
}
GMX_LOG(mdlog.warning)
.asParagraph()
.appendTextFormatted(
- "NOTE: This run uses the 'GPU halo exchange' feature, enabled by the "
+ "This run uses the 'GPU halo exchange' feature, enabled by the "
"GMX_GPU_DD_COMMS environment variable.");
}
else
GMX_LOG(mdlog.warning)
.asParagraph()
.appendTextFormatted(
- "NOTE: GMX_GPU_DD_COMMS environment variable detected, but the 'GPU "
+ "GMX_GPU_DD_COMMS environment variable detected, but the 'GPU "
"halo exchange' feature will not be enabled as nonbonded interactions "
"are not offloaded.");
devFlags.enableGpuHaloExchange = false;
GMX_LOG(mdlog.warning)
.asParagraph()
.appendTextFormatted(
- "NOTE: This run uses the 'GPU PME-PP communications' feature, enabled "
+ "This run uses the 'GPU PME-PP communications' feature, enabled "
"by the GMX_GPU_PME_PP_COMMS environment variable.");
}
else
GMX_LOG(mdlog.warning)
.asParagraph()
.appendText(
- "NOTE: GMX_GPU_PME_PP_COMMS environment variable detected, but the "
+ "GMX_GPU_PME_PP_COMMS environment variable detected, but the "
"'GPU PME-PP communications' feature was not enabled as "
+ clarification);
devFlags.enableGpuPmePPComm = false;
const DevelopmentFeatureFlags devFlags =
manageDevelopmentFeatures(mdlog, useGpuForNonbonded, pmeRunMode);
- // NOTE: The devFlags need decideWhetherToUseGpusForNonbonded(...) and decideWhetherToUseGpusForPme(...) for overrides,
- // decideWhetherToUseGpuForUpdate() needs devFlags for the '-update auto' override, hence the interleaving.
- // NOTE: When the simulationWork is constructed, the useGpuForUpdate overrides the devFlags.enableGpuBufferOps.
- try
- {
- useGpuForUpdate = decideWhetherToUseGpuForUpdate(
- useDomainDecomposition, useGpuForPme, useGpuForNonbonded, updateTarget,
- gpusWereDetected, *inputrec, mtop, doEssentialDynamics,
- gmx_mtop_ftype_count(mtop, F_ORIRES) > 0, replExParams.exchangeInterval > 0);
- }
- GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
-
-
// Build restraints.
// TODO: hide restraint implementation details from Mdrunner.
// There is nothing unique about restraints at this point as far as the
// Note that local state still does not exist yet.
}
+ // The GPU update is decided here because we need to know whether the constraints or
+ // SETTLEs can span accross the domain borders (i.e. whether or not update groups are
+ // defined). This is only known after DD is initialized, hence decision on using GPU
+ // update is done so late.
+ try
+ {
+ const bool useUpdateGroups = cr->dd ? ddUsesUpdateGroups(*cr->dd) : false;
+
+ useGpuForUpdate = decideWhetherToUseGpuForUpdate(
+ devFlags.forceGpuUpdateDefault, useDomainDecomposition, useUpdateGroups, useGpuForPme,
+ useGpuForNonbonded, updateTarget, gpusWereDetected, *inputrec, mtop, doEssentialDynamics,
+ gmx_mtop_ftype_count(mtop, F_ORIRES) > 0, replExParams.exchangeInterval > 0, doRerun);
+ }
+ GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
+
if (PAR(cr))
{
/* After possible communicator splitting in make_dd_communicators.
: GpuApiCallBehavior::Sync;
stateGpu = std::make_unique<gmx::StatePropagatorDataGpu>(
- pmeStream, localStream, nonLocalStream, deviceContext, transferKind, paddingSize);
+ pmeStream, localStream, nonLocalStream, deviceContext, transferKind, paddingSize, wcycle);
fr->stateGpu = stateGpu.get();
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff