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/mdtypes/inputrec.h"
  42 #include "gromacs/utility/basedefinitions.h"
  43
  44 struct gmx_mtop_t;
  45
  46 int n_bonded_dx(const gmx_mtop_t *mtop, gmx_bool bExcl);
  47 /* Returns the number of pbc_rvec_sub calls required for bonded interactions.
  48  * This number is also roughly proportional to the computational cost.
  49  */
  50
  51 float pme_load_estimate(const gmx_mtop_t *mtop, const t_inputrec *ir,
  52                         matrix box);
  53 /* Returns an estimate for the relative load of the PME mesh calculation
  54  * in the total force calculation.
  55  * This estimate is reasonable for recent Intel and AMD x86_64 CPUs.
  56  */
  57
  58 #endif