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38 #ifndef GMX_GMXLIB_NRNB_H
39 #define GMX_GMXLIB_NRNB_H
43 #include "gromacs/utility/basedefinitions.h"
45 #define eNR_NBKERNEL_NONE (-1)
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,
72 eNR_NBKERNEL_NR, /* Total number of interaction-specific kernel entries */
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 */
78 eNR_NBKERNEL_TOTAL_NR,
80 eNR_NBNXN_DIST2 = eNR_NBKERNEL_TOTAL_NR, // Reuse the symbolic constant that indicates the last kernel
96 eNR_NBNXN_ADD_LJ_FSW_E,
98 eNR_NBNXN_ADD_LJ_PSW_E,
99 eNR_NBNXN_ADD_LJ_EWALD,
100 eNR_NBNXN_ADD_LJ_EWALD_E,
169 eNR_CROSS_BOND_ANGLE,
176 double n[eNRNB] = { 0 };
181 void clear_nrnb(t_nrnb* nrnb);
183 void add_nrnb(t_nrnb* dest, t_nrnb* s1, t_nrnb* s2);
185 void print_nrnb(FILE* out, t_nrnb* nrnb);
187 void _inc_nrnb(t_nrnb* nrnb, int enr, int inc, char* file, int line);
190 # define inc_nrnb(nrnb, enr, inc) _inc_nrnb(nrnb, enr, inc, __FILE__, __LINE__)
192 # define inc_nrnb(nrnb, enr, inc) (nrnb)->n[enr] += inc
196 void print_flop(FILE* out, t_nrnb* nrnb, double* nbfs, double* mflop);
197 /* Calculates the non-bonded forces and flop count.
198 * When out!=NULL also prints the full count table.
201 void print_perf(FILE* out, double nodetime, double realtime, int64_t nsteps, double delta_t, double nbfs, double mflop);
202 /* Prints the performance, nbfs and mflop come from print_flop */
204 void pr_load(FILE* log, struct t_commrec* cr, t_nrnb nrnb[]);
205 /* Print detailed load balancing info */
207 int cost_nrnb(int enr);
208 /* Cost in i860 cycles of this component of MD */
210 const char* nrnb_str(int enr);
211 /* Name of this component */
213 #endif /* GMX_GMXLIB_NRNB_H */