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37 #ifndef GMX_MDLIB_FORCE_H
38 #define GMX_MDLIB_FORCE_H
40 #include "gromacs/domdec/dlbtiming.h"
41 #include "gromacs/mdlib/force_flags.h"
42 #include "gromacs/mdlib/vsite.h"
43 #include "gromacs/mdtypes/fcdata.h"
44 #include "gromacs/mdtypes/forcerec.h"
45 #include "gromacs/timing/wallcycle.h"
46 #include "gromacs/utility/arrayref.h"
48 struct gmx_device_info_t;
50 struct gmx_gpu_info_t;
54 struct nonbonded_verlet_t;
68 class ForceWithVirial;
72 void calc_vir(int nxf, rvec x[], rvec f[], tensor vir,
73 gmx_bool bScrewPBC, matrix box);
74 /* Calculate virial for nxf atoms, and add it to vir */
76 void f_calc_vir(int i0, int i1, rvec x[], rvec f[], tensor vir,
77 t_graph *g, rvec shift_vec[]);
78 /* Calculate virial taking periodicity into account */
80 real RF_excl_correction(const t_forcerec *fr, t_graph *g,
81 const t_mdatoms *mdatoms, const t_blocka *excl,
82 rvec x[], rvec f[], rvec *fshift, const t_pbc *pbc,
83 real lambda, real *dvdlambda);
84 /* Calculate the reaction-field energy correction for this node:
85 * epsfac q_i q_j (k_rf r_ij^2 - c_rf)
86 * and force correction for all excluded pairs, including self pairs.
89 void calc_rffac(FILE *fplog, int eel, real eps_r, real eps_rf,
92 real *krf, real *crf);
93 /* Determine the reaction-field constants */
95 void init_generalized_rf(FILE *fplog,
96 const gmx_mtop_t *mtop, const t_inputrec *ir,
98 /* Initialize the generalized reaction field parameters */
102 void make_wall_tables(FILE *fplog,
103 const t_inputrec *ir, const char *tabfn,
104 const gmx_groups_t *groups,
107 real do_walls(t_inputrec *ir, t_forcerec *fr, matrix box, t_mdatoms *md,
108 rvec x[], rvec f[], real lambda, real Vlj[], t_nrnb *nrnb);
110 gmx_bool can_use_allvsall(const t_inputrec *ir,
111 gmx_bool bPrintNote, t_commrec *cr, FILE *fp);
112 /* Returns if we can use all-vs-all loops.
113 * If bPrintNote==TRUE, prints a note, if necessary, to stderr
114 * and fp (if !=NULL) on the master node.
117 gmx_bool nbnxn_simd_supported(const gmx::MDLogger &mdlog,
118 const t_inputrec *ir);
119 /* Return if CPU SIMD support exists for the given inputrec
120 * If the return value is FALSE and fplog/cr != NULL, prints a fallback
121 * message to fplog/stderr.
124 gmx_bool uses_simple_tables(int cutoff_scheme,
125 nonbonded_verlet_t *nbv,
127 /* Returns whether simple tables (i.e. not for use with GPUs) are used
128 * with the type of kernel indicated.
131 void init_enerdata(int ngener, int n_lambda, gmx_enerdata_t *enerd);
132 /* Intializes the energy storage struct */
134 void destroy_enerdata(gmx_enerdata_t *enerd);
135 /* Free all memory associated with enerd */
137 void reset_foreign_enerdata(gmx_enerdata_t *enerd);
138 /* Resets only the foreign energy data */
140 void reset_enerdata(gmx_enerdata_t *enerd);
141 /* Resets the energy data */
143 void sum_epot(gmx_grppairener_t *grpp, real *epot);
144 /* Locally sum the non-bonded potential energy terms */
146 void sum_dhdl(gmx_enerdata_t *enerd, gmx::ArrayRef<const real> lambda, t_lambda *fepvals);
147 /* Sum the free energy contributions */
149 /* Compute the average C6 and C12 params for LJ corrections */
150 void set_avcsixtwelve(FILE *fplog, t_forcerec *fr,
151 const gmx_mtop_t *mtop);
153 void do_force(FILE *log, t_commrec *cr,
154 t_inputrec *inputrec,
155 gmx_int64_t step, struct t_nrnb *nrnb, gmx_wallcycle_t wcycle,
157 gmx_groups_t *groups,
158 matrix box, gmx::PaddedArrayRef<gmx::RVec> coordinates, history_t *hist,
159 gmx::PaddedArrayRef<gmx::RVec> force,
162 gmx_enerdata_t *enerd, t_fcdata *fcd,
163 gmx::ArrayRef<real> lambda, t_graph *graph,
165 gmx_vsite_t *vsite, rvec mu_tot,
166 double t, struct gmx_edsam *ed,
169 DdOpenBalanceRegionBeforeForceComputation ddOpenBalanceRegion,
170 DdCloseBalanceRegionAfterForceComputation ddCloseBalanceRegion);
172 /* Communicate coordinates (if parallel).
173 * Do neighbor searching (if necessary).
175 * Communicate forces (if parallel).
176 * Spread forces for vsites (if present).
178 * f is always required.
184 gmx_groups_t *groups,
190 /* Call the neighborsearcher */
192 void do_force_lowlevel(t_forcerec *fr,
197 gmx_wallcycle_t wcycle,
202 gmx::ForceWithVirial *forceWithVirial,
203 gmx_enerdata_t *enerd,
216 /* Call all the force routines */
218 void free_gpu_resources(const t_forcerec *fr,
219 const t_commrec *cr);