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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"
49 struct gmx_gpu_info_t
;
53 struct nonbonded_verlet_t
;
70 void calc_vir(int nxf
, rvec x
[], rvec f
[], tensor vir
,
71 gmx_bool bScrewPBC
, matrix box
);
72 /* Calculate virial for nxf atoms, and add it to vir */
74 void f_calc_vir(int i0
, int i1
, rvec x
[], rvec f
[], tensor vir
,
75 t_graph
*g
, rvec shift_vec
[]);
76 /* Calculate virial taking periodicity into account */
78 real
RF_excl_correction(const t_forcerec
*fr
, t_graph
*g
,
79 const t_mdatoms
*mdatoms
, const t_blocka
*excl
,
80 rvec x
[], rvec f
[], rvec
*fshift
, const t_pbc
*pbc
,
81 real lambda
, real
*dvdlambda
);
82 /* Calculate the reaction-field energy correction for this node:
83 * epsfac q_i q_j (k_rf r_ij^2 - c_rf)
84 * and force correction for all excluded pairs, including self pairs.
87 void calc_rffac(FILE *fplog
, int eel
, real eps_r
, real eps_rf
,
90 real
*kappa
, real
*krf
, real
*crf
);
91 /* Determine the reaction-field constants */
93 void init_generalized_rf(FILE *fplog
,
94 const gmx_mtop_t
*mtop
, const t_inputrec
*ir
,
96 /* Initialize the generalized reaction field parameters */
100 void make_wall_tables(FILE *fplog
,
101 const t_inputrec
*ir
, const char *tabfn
,
102 const gmx_groups_t
*groups
,
105 real
do_walls(t_inputrec
*ir
, t_forcerec
*fr
, matrix box
, t_mdatoms
*md
,
106 rvec x
[], rvec f
[], real lambda
, real Vlj
[], t_nrnb
*nrnb
);
108 gmx_bool
can_use_allvsall(const t_inputrec
*ir
,
109 gmx_bool bPrintNote
, t_commrec
*cr
, FILE *fp
);
110 /* Returns if we can use all-vs-all loops.
111 * If bPrintNote==TRUE, prints a note, if necessary, to stderr
112 * and fp (if !=NULL) on the master node.
115 gmx_bool
nbnxn_simd_supported(const gmx::MDLogger
&mdlog
,
116 const t_inputrec
*ir
);
117 /* Return if CPU SIMD support exists for the given inputrec
118 * If the return value is FALSE and fplog/cr != NULL, prints a fallback
119 * message to fplog/stderr.
122 gmx_bool
uses_simple_tables(int cutoff_scheme
,
123 nonbonded_verlet_t
*nbv
,
125 /* Returns whether simple tables (i.e. not for use with GPUs) are used
126 * with the type of kernel indicated.
129 void init_enerdata(int ngener
, int n_lambda
, gmx_enerdata_t
*enerd
);
130 /* Intializes the energy storage struct */
132 void destroy_enerdata(gmx_enerdata_t
*enerd
);
133 /* Free all memory associated with enerd */
135 void reset_foreign_enerdata(gmx_enerdata_t
*enerd
);
136 /* Resets only the foreign energy data */
138 void reset_enerdata(gmx_enerdata_t
*enerd
);
139 /* Resets the energy data */
141 void sum_epot(gmx_grppairener_t
*grpp
, real
*epot
);
142 /* Locally sum the non-bonded potential energy terms */
144 void sum_dhdl(gmx_enerdata_t
*enerd
, gmx::ConstArrayRef
<real
> lambda
, t_lambda
*fepvals
);
145 /* Sum the free energy contributions */
147 /* Compute the average C6 and C12 params for LJ corrections */
148 void set_avcsixtwelve(FILE *fplog
, t_forcerec
*fr
,
149 const gmx_mtop_t
*mtop
);
151 void do_force(FILE *log
, t_commrec
*cr
,
152 t_inputrec
*inputrec
,
153 gmx_int64_t step
, struct t_nrnb
*nrnb
, gmx_wallcycle_t wcycle
,
155 gmx_groups_t
*groups
,
156 matrix box
, PaddedRVecVector
*coordinates
, history_t
*hist
,
157 PaddedRVecVector
*force
,
160 gmx_enerdata_t
*enerd
, t_fcdata
*fcd
,
161 gmx::ArrayRef
<real
> lambda
, t_graph
*graph
,
163 gmx_vsite_t
*vsite
, rvec mu_tot
,
164 double t
, struct gmx_edsam
*ed
,
167 DdOpenBalanceRegionBeforeForceComputation ddOpenBalanceRegion
,
168 DdCloseBalanceRegionAfterForceComputation ddCloseBalanceRegion
);
170 /* Communicate coordinates (if parallel).
171 * Do neighbor searching (if necessary).
173 * Communicate forces (if parallel).
174 * Spread forces for vsites (if present).
176 * f is always required.
182 gmx_groups_t
*groups
,
188 /* Call the neighborsearcher */
190 void do_force_lowlevel(t_forcerec
*fr
,
195 gmx_wallcycle_t wcycle
,
200 gmx_enerdata_t
*enerd
,
213 /* Call all the force routines */
215 void free_gpu_resources(const t_forcerec
*fr
,
217 const gmx_gpu_info_t
*gpu_info
,
218 const gmx_gpu_opt_t
*gpu_opt
);