Gromacs
2026.0-dev-20241204-d69d709
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#include <cstdio>
#include <vector>
#include "gromacs/ewald/pme.h"
#include "gromacs/utility/basedefinitions.h"
Declares utility functionality for dividing resources and checking for consistency and usefulness.
Functions | |
int | get_nthreads_mpi (const gmx_hw_info_t *hwinfo, gmx_hw_opt_t *hw_opt, int numDevicesToUse, bool nonbondedOnGpu, bool pmeOnGpu, const t_inputrec *inputrec, const gmx_mtop_t &mtop, const gmx::MDLogger &mdlog, bool doMembed) |
Return the number of threads to use for thread-MPI based on how many were requested, which algorithms we're using, and how many particles there are. At the point we have already called check_and_update_hw_opt. Thus all options should be internally consistent and consistent with the hardware, except that ntmpi could be larger than number of GPUs. If necessary, this function will modify hw_opt->nthreads_omp. | |
void | check_resource_division_efficiency (const gmx_hw_info_t *hwinfo, bool willUsePhysicalGpu, t_commrec *cr, const gmx::MDLogger &mdlog) |
Check if the number of OpenMP threads is within reasonable range considering the hardware used. This is a crude check, but mainly intended to catch cases where the user starts 1 MPI rank per hardware thread or 1 rank per physical node. With a sub-optimal setup a note is printed to fplog and stderr. This function should be called after thread-MPI and OpenMP are set up. | |
void | checkAndUpdateHardwareOptions (const gmx::MDLogger &mdlog, gmx_hw_opt_t *hw_opt, bool isSimulationMainRank, int nPmeRanks, const t_inputrec *inputrec) |
Checks what our hardware options are based on how Gromacs was compiled and user-set options. More... | |
void | checkAndUpdateRequestedNumOpenmpThreads (gmx_hw_opt_t *hw_opt, const gmx_hw_info_t &hwinfo, const t_commrec *cr, const gmx_multisim_t *ms, int numRanksOnThisNode, PmeRunMode pmeRunMode, const gmx_mtop_t &mtop, const t_inputrec &inputrec) |
Check, and if necessary update, the number of OpenMP threads requested. More... | |
void | gmx::checkHardwareOversubscription (int numThreadsOnThisRank, int rank, const HardwareTopology &hwTop, const PhysicalNodeCommunicator &comm, const MDLogger &mdlog) |
Warns for oversubscribing the hardware threads, when that is the case. | |
void checkAndUpdateHardwareOptions | ( | const gmx::MDLogger & | mdlog, |
gmx_hw_opt_t * | hw_opt, | ||
bool | isSimulationMainRank, | ||
int | nPmeRanks, | ||
const t_inputrec * | inputrec | ||
) |
Checks what our hardware options are based on how Gromacs was compiled and user-set options.
[in] | mdlog | Logger |
[in,out] | hw_opt | Hardware-related and threading options |
[in] | isSimulationMainRank | |
[in] | nPmeRanks | Number of PME ranks |
[in] | inputrec | The input record, should point to a valid object when isSimulationMainRank = true |
void checkAndUpdateRequestedNumOpenmpThreads | ( | gmx_hw_opt_t * | hw_opt, |
const gmx_hw_info_t & | hwinfo, | ||
const t_commrec * | cr, | ||
const gmx_multisim_t * | ms, | ||
int | numRanksOnThisNode, | ||
PmeRunMode | pmeRunMode, | ||
const gmx_mtop_t & | mtop, | ||
const t_inputrec & | inputrec | ||
) |
Check, and if necessary update, the number of OpenMP threads requested.
Should be called when we know the MPI rank count and PME run mode.