src/gromacs/mdlib/perf_est.h

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  37 #ifndef GMX_MDLIB_PERF_EST_H
  38 #define GMX_MDLIB_PERF_EST_H
  39
  40 #include "gromacs/math/vectypes.h"
  41 #include "gromacs/utility/basedefinitions.h"
  42
  43 struct gmx_mtop_t;
  44 struct t_inputrec;
  45
  46 void count_bonded_distances(const gmx_mtop_t *mtop, const t_inputrec *ir,
  47                             double *ndistance_c, double *ndistance_simd);
  48 /* Count the number of distance calculations in bonded interactions,
  49  * separately for plain-C and SIMD bonded functions.
  50  * The computational cost is nearly proportional to the numbers.
  51  * It is allowed to pass NULL for the last two arguments.
  52  */
  53
  54 float pme_load_estimate(const gmx_mtop_t *mtop, const t_inputrec *ir,
  55                         const matrix box);
  56 /* Returns an estimate for the relative load of the PME mesh calculation
  57  * in the total force calculation.
  58  * This estimate is reasonable for recent Intel and AMD x86_64 CPUs.
  59  */
  60
  61 #endif