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36 #ifndef GMX_RESOURCE_DIVISION_H
37 #define GMX_RESOURCE_DIVISION_H
39 #include "gromacs/legacyheaders/typedefs.h"
40 #include "gromacs/legacyheaders/types/commrec_fwd.h"
42 /* Return the number of threads to use for thread-MPI based on how many
43 * were requested, which algorithms we're using,
44 * and how many particles there are.
45 * At the point we have already called check_and_update_hw_opt.
46 * Thus all options should be internally consistent and consistent
47 * with the hardware, except that ntmpi could be larger than #GPU.
49 int get_nthreads_mpi(const gmx_hw_info_t *hwinfo,
50 const gmx_hw_opt_t *hw_opt,
51 const t_inputrec *inputrec,
52 const gmx_mtop_t *mtop,
56 /* Check if the number of OpenMP threads is within reasonable range
57 * considering the hardware used. This is a crude check, but mainly
58 * intended to catch cases where the user starts 1 MPI rank per hardware
59 * thread or 1 rank per physical node.
60 * With a sub-optimal setup a note is printed to fplog and stderr when
61 * bNtOptSet==TRUE; with bNtOptSet==FALSE a fatal error is issued.
62 * This function should be called after thread-MPI and OpenMP are set up.
64 void check_resource_division_efficiency(const gmx_hw_info_t *hwinfo,
65 const gmx_hw_opt_t *hw_opt,
70 /* Checks we can do when we don't (yet) know the cut-off scheme */
71 void check_and_update_hw_opt_1(gmx_hw_opt_t *hw_opt,
72 gmx_bool bIsSimMaster);
74 /* Checks we can do when we know the cut-off scheme */
75 void check_and_update_hw_opt_2(gmx_hw_opt_t *hw_opt,
78 #endif /* GMX_RESOURCE_DIVISION_H */