Gromacs
2024.4
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#include "gmxpre.h"
#include "gromacs/taskassignment/decidesimulationworkload.h"
#include "gromacs/essentialdynamics/edsam.h"
#include "gromacs/ewald/pme.h"
#include "gromacs/listed_forces/listed_forces.h"
#include "gromacs/listed_forces/listed_forces_gpu.h"
#include "gromacs/mdlib/force_flags.h"
#include "gromacs/mdtypes/forcerec.h"
#include "gromacs/mdtypes/iforceprovider.h"
#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/mdtypes/multipletimestepping.h"
#include "gromacs/pulling/pull.h"
#include "gromacs/taskassignment/decidegpuusage.h"
#include "gromacs/taskassignment/taskassignment.h"
#include "gromacs/utility/arrayref.h"
Declares utility functions to manage step, domain-lifetime, and run workload data structures.
Functions | |
SimulationWorkload | gmx::createSimulationWorkload (const t_inputrec &inputrec, bool disableNonbondedCalculation, const DevelopmentFeatureFlags &devFlags, bool havePpDomainDecomposition, bool haveSeparatePmeRank, bool useGpuForNonbonded, PmeRunMode pmeRunMode, bool useGpuForBonded, bool useGpuForUpdate, bool useGpuDirectHalo, bool canUseDirectGpuComm, bool useGpuPmeDecomposition) |
Build datastructure that contains decisions whether to run different workload task on GPUs. More... | |
static bool | gmx::haveSpecialForces (const t_inputrec &inputrec, const gmx::ForceProviders &forceProviders, const pull_t *pull_work, const gmx_edsam *ed) |
Return true if there are special forces computed. More... | |
DomainLifetimeWorkload | gmx::setupDomainLifetimeWorkload (const t_inputrec &inputrec, const t_forcerec &fr, const pull_t *pull_work, const gmx_edsam *ed, const t_mdatoms &mdatoms, const SimulationWorkload &simulationWork) |
Set up workload flags that have the lifetime of the PP domain decomposition. More... | |
StepWorkload | gmx::setupStepWorkload (const int legacyFlags, ArrayRef< const gmx::MtsLevel > mtsLevels, const int64_t step, const DomainLifetimeWorkload &domainWork, const SimulationWorkload &simulationWork) |
Set up force flag struct from the force bitmask. More... | |