include/nrnb.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
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  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
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  34  */
  35
  36 #ifndef _nrnb_h
  37 #define _nrnb_h
  38 #include "visibility.h"
  39 #include "typedefs.h"
  40 #include "types/commrec.h"
  41
  42 #ifdef __cplusplus
  43 extern "C" {
  44 #endif
  45
  46 GMX_LIBGMX_EXPORT
  47 void init_nrnb(t_nrnb *nrnb);
  48
  49 void cp_nrnb(t_nrnb *dest, t_nrnb *src);
  50
  51 void add_nrnb(t_nrnb *dest, t_nrnb *s1, t_nrnb *s2);
  52
  53 GMX_LIBGMX_EXPORT
  54 void print_nrnb(FILE *out, t_nrnb *nrnb);
  55
  56 void _inc_nrnb(t_nrnb *nrnb,int enr,int inc,char *file,int line);
  57
  58 #if DEBUG_NRNB
  59 #define inc_nrnb(nrnb,enr,inc) _inc_nrnb(nrnb,enr,inc,__FILE__,__LINE__)
  60 #else
  61 #define inc_nrnb(nrnb,enr,inc) (nrnb)->n[enr] += inc
  62 #endif
  63
  64
  65 GMX_LIBGMX_EXPORT
  66 void print_flop(FILE *out,t_nrnb *nrnb,double *nbfs,double *mflop);
  67 /* Calculates the non-bonded forces and flop count.
  68  * When out!=NULL also prints the full count table.
  69  */
  70
  71 GMX_LIBGMX_EXPORT
  72 void print_perf(FILE *out,double nodetime,double realtime,int nprocs,
  73                        gmx_large_int_t nsteps,real delta_t,
  74                        double nbfs,double mflop,
  75                        int omp_nth_pp);
  76 /* Prints the performance, nbfs and mflop come from print_flop */
  77
  78 GMX_LIBGMX_EXPORT
  79 void pr_load(FILE *log,t_commrec *cr,t_nrnb nrnb[]);
  80 /* Print detailed load balancing info */
  81
  82 GMX_LIBGMX_EXPORT
  83 int cost_nrnb(int enr);
  84 /* Cost in i860 cycles of this component of MD */
  85
  86 GMX_LIBGMX_EXPORT
  87 const char *nrnb_str(int enr);
  88 /* Name of this component */
  89
  90 #ifdef __cplusplus
  91 }
  92 #endif
  93
  94 #endif  /* _nrnb_h */