src/gromacs/gmxlib/nrnb.h

   1 /*
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  37
  38 #ifndef GMX_GMXLIB_NRNB_H
  39 #define GMX_GMXLIB_NRNB_H
  40
  41 #include <stdio.h>
  42
  43 #include "gromacs/utility/basedefinitions.h"
  44
  45 #define eNR_NBKERNEL_NONE (-1)
  46
  47 enum
  48 {
  49     eNR_NBKERNEL_VDW_VF,
  50     eNR_NBKERNEL_VDW_F,
  51     eNR_NBKERNEL_ELEC_VF,
  52     eNR_NBKERNEL_ELEC_F,
  53     eNR_NBKERNEL_ELEC_W3_VF,
  54     eNR_NBKERNEL_ELEC_W3_F,
  55     eNR_NBKERNEL_ELEC_W3W3_VF,
  56     eNR_NBKERNEL_ELEC_W3W3_F,
  57     eNR_NBKERNEL_ELEC_W4_VF,
  58     eNR_NBKERNEL_ELEC_W4_F,
  59     eNR_NBKERNEL_ELEC_W4W4_VF,
  60     eNR_NBKERNEL_ELEC_W4W4_F,
  61     eNR_NBKERNEL_ELEC_VDW_VF,
  62     eNR_NBKERNEL_ELEC_VDW_F,
  63     eNR_NBKERNEL_ELEC_VDW_W3_VF,
  64     eNR_NBKERNEL_ELEC_VDW_W3_F,
  65     eNR_NBKERNEL_ELEC_VDW_W3W3_VF,
  66     eNR_NBKERNEL_ELEC_VDW_W3W3_F,
  67     eNR_NBKERNEL_ELEC_VDW_W4_VF,
  68     eNR_NBKERNEL_ELEC_VDW_W4_F,
  69     eNR_NBKERNEL_ELEC_VDW_W4W4_VF,
  70     eNR_NBKERNEL_ELEC_VDW_W4W4_F,
  71
  72     eNR_NBKERNEL_NR,                        /* Total number of interaction-specific kernel entries */
  73
  74     eNR_NBKERNEL_GENERIC = eNR_NBKERNEL_NR, /* Reuse number; KERNEL_NR is not an entry itself */
  75     eNR_NBKERNEL_GENERIC_CG,
  76     eNR_NBKERNEL_FREE_ENERGY,               /* Add other generic kernels _before_ the free energy one */
  77
  78     eNR_NBKERNEL_TOTAL_NR,
  79
  80     eNR_NBNXN_DIST2 = eNR_NBKERNEL_TOTAL_NR, // Reuse the symbolic constant that indicates the last kernel
  81     eNR_NBNXN_LJ_RF,          eNR_NBNXN_LJ_RF_E,
  82     eNR_NBNXN_LJ_TAB,         eNR_NBNXN_LJ_TAB_E,
  83     eNR_NBNXN_LJ_EWALD,       eNR_NBNXN_LJ_EWALD_E,
  84     eNR_NBNXN_LJ,             eNR_NBNXN_LJ_E,
  85     eNR_NBNXN_RF,             eNR_NBNXN_RF_E,
  86     eNR_NBNXN_TAB,            eNR_NBNXN_TAB_E,
  87     eNR_NBNXN_EWALD,          eNR_NBNXN_EWALD_E,
  88     eNR_NBNXN_ADD_LJ_FSW,     eNR_NBNXN_ADD_LJ_FSW_E,
  89     eNR_NBNXN_ADD_LJ_PSW,     eNR_NBNXN_ADD_LJ_PSW_E,
  90     eNR_NBNXN_ADD_LJ_EWALD,   eNR_NBNXN_ADD_LJ_EWALD_E,
  91     eNR_NB14,
  92     eNR_WEIGHTS,              eNR_SPREAD,               eNR_SPREADBSP,
  93     eNR_GATHERF,              eNR_GATHERFBSP,           eNR_FFT,
  94     eNR_CONV,                 eNR_SOLVEPME, eNR_NS,      eNR_RESETX,
  95     eNR_SHIFTX,               eNR_CGCM,                 eNR_FSUM,
  96     eNR_BONDS,                eNR_G96BONDS,             eNR_FENEBONDS,
  97     eNR_TABBONDS,             eNR_RESTRBONDS,           eNR_LINEAR_ANGLES,
  98     eNR_ANGLES,               eNR_G96ANGLES,            eNR_QANGLES,
  99     eNR_TABANGLES,            eNR_PROPER,               eNR_IMPROPER,
 100     eNR_RB,                   eNR_FOURDIH,              eNR_TABDIHS,
 101     eNR_DISRES,               eNR_ORIRES,               eNR_DIHRES,
 102     eNR_POSRES,               eNR_FBPOSRES,
 103     eNR_ANGRES,               eNR_ANGRESZ,
 104     eNR_MORSE,                eNR_CUBICBONDS,           eNR_WALLS,
 105     eNR_POLARIZE,             eNR_ANHARM_POL,
 106     eNR_WPOL,                 eNR_THOLE,                eNR_VIRIAL,
 107     eNR_UPDATE,               eNR_EXTUPDATE,            eNR_STOPCM,
 108     eNR_PCOUPL,               eNR_EKIN,                 eNR_LINCS,
 109     eNR_LINCSMAT,             eNR_SHAKE,                eNR_CONSTR_V,
 110     eNR_SHAKE_RIJ,            eNR_CONSTR_VIR,           eNR_SETTLE,
 111     eNR_VSITE2,               eNR_VSITE3,               eNR_VSITE3FD,
 112     eNR_VSITE3FAD,            eNR_VSITE3OUT,            eNR_VSITE4FD,
 113     eNR_VSITE4FDN,            eNR_VSITEN,
 114     eNR_CMAP,                 eNR_UREY_BRADLEY,         eNR_CROSS_BOND_BOND,
 115     eNR_CROSS_BOND_ANGLE,
 116     eNRNB
 117 };
 118
 119
 120 struct t_nrnb
 121 {
 122     double n[eNRNB] = { 0 };
 123 };
 124
 125 struct t_commrec;
 126
 127 void clear_nrnb(t_nrnb *nrnb);
 128
 129 void add_nrnb(t_nrnb *dest, t_nrnb *s1, t_nrnb *s2);
 130
 131 void print_nrnb(FILE *out, t_nrnb *nrnb);
 132
 133 void _inc_nrnb(t_nrnb *nrnb, int enr, int inc, char *file, int line);
 134
 135 #ifdef DEBUG_NRNB
 136 #define inc_nrnb(nrnb, enr, inc) _inc_nrnb(nrnb, enr, inc, __FILE__, __LINE__)
 137 #else
 138 #define inc_nrnb(nrnb, enr, inc) (nrnb)->n[enr] += inc
 139 #endif
 140
 141
 142 void print_flop(FILE *out, t_nrnb *nrnb, double *nbfs, double *mflop);
 143 /* Calculates the non-bonded forces and flop count.
 144  * When out!=NULL also prints the full count table.
 145  */
 146
 147 void print_perf(FILE *out, double nodetime, double realtime,
 148                 int64_t nsteps, double delta_t,
 149                 double nbfs, double mflop);
 150 /* Prints the performance, nbfs and mflop come from print_flop */
 151
 152 void pr_load(FILE *log, struct t_commrec *cr, t_nrnb nrnb[]);
 153 /* Print detailed load balancing info */
 154
 155 int cost_nrnb(int enr);
 156 /* Cost in i860 cycles of this component of MD */
 157
 158 const char *nrnb_str(int enr);
 159 /* Name of this component */
 160
 161 #endif  /* GMX_GMXLIB_NRNB_H */