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52 #include "types/membedt.h"
53 #include "types/globsig.h"
55 #include "../fileio/filenm.h"
56 #include "../timing/wallcycle.h"
62 #define MD_POLARISE (1<<2)
63 #define MD_RERUN (1<<4)
64 #define MD_RERUN_VSITE (1<<5)
65 #define MD_SEPPOT (1<<7)
66 #define MD_DDBONDCHECK (1<<10)
67 #define MD_DDBONDCOMM (1<<11)
68 #define MD_CONFOUT (1<<12)
69 #define MD_REPRODUCIBLE (1<<13)
70 #define MD_APPENDFILES (1<<15)
71 #define MD_APPENDFILESSET (1<<21)
72 #define MD_KEEPANDNUMCPT (1<<16)
73 #define MD_READ_EKIN (1<<17)
74 #define MD_STARTFROMCPT (1<<18)
75 #define MD_RESETCOUNTERSHALFWAY (1<<19)
76 #define MD_TUNEPME (1<<20)
77 #define MD_TESTVERLET (1<<22)
78 #define MD_IMDWAIT (1<<23)
79 #define MD_IMDTERM (1<<24)
80 #define MD_IMDPULL (1<<25)
82 /* The options for the domain decomposition MPI task ordering */
84 ddnoSEL, ddnoINTERLEAVE, ddnoPP_PME, ddnoCARTESIAN, ddnoNR
87 typedef double gmx_integrator_t (FILE *log, t_commrec *cr,
88 int nfile, const t_filenm fnm[],
89 const output_env_t oenv, gmx_bool bVerbose,
90 gmx_bool bCompact, int nstglobalcomm,
91 gmx_vsite_t *vsite, gmx_constr_t constr,
94 gmx_mtop_t *mtop, t_fcdata *fcd,
97 t_nrnb *nrnb, gmx_wallcycle_t wcycle,
100 int repl_ex_nst, int repl_ex_nex, int repl_ex_seed,
102 real cpt_period, real max_hours,
103 const char *deviceOptions,
106 gmx_walltime_accounting_t walltime_accounting);
108 /* ROUTINES from md.c */
110 gmx_integrator_t do_md;
113 /* ROUTINES from minimize.c */
115 gmx_integrator_t do_steep;
116 /* Do steepest descents EM */
118 gmx_integrator_t do_cg;
119 /* Do conjugate gradient EM */
121 gmx_integrator_t do_lbfgs;
122 /* Do conjugate gradient L-BFGS */
124 gmx_integrator_t do_nm;
125 /* Do normal mode analysis */
127 /* ROUTINES from tpi.c */
129 gmx_integrator_t do_tpi;
130 /* Do test particle insertion */
132 void init_npt_masses(t_inputrec *ir, t_state *state, t_extmass *MassQ, gmx_bool bInit);
134 void init_expanded_ensemble(gmx_bool bStateFromCP, t_inputrec *ir, df_history_t *dfhist);
136 int ExpandedEnsembleDynamics(FILE *log, t_inputrec *ir, gmx_enerdata_t *enerd,
137 t_state *state, t_extmass *MassQ, int fep_state, df_history_t *dfhist,
139 rvec *v, t_mdatoms *mdatoms);
141 void PrintFreeEnergyInfoToFile(FILE *outfile, t_lambda *fep, t_expanded *expand, t_simtemp *simtemp, df_history_t *dfhist,
142 int fep_state, int frequency, gmx_int64_t step);
144 /* check the version */
145 void check_ir_old_tpx_versions(t_commrec *cr, FILE *fplog,
146 t_inputrec *ir, gmx_mtop_t *mtop);
148 /* Allocate and initialize node-local state entries. */
149 void set_state_entries(t_state *state, const t_inputrec *ir);
151 /* Broadcast the data for a simulation, and allocate node-specific settings */
152 void init_parallel(t_commrec *cr, t_inputrec *inputrec,
155 int mdrunner(gmx_hw_opt_t *hw_opt,
156 FILE *fplog, t_commrec *cr, int nfile,
157 const t_filenm fnm[], const output_env_t oenv, gmx_bool bVerbose,
158 gmx_bool bCompact, int nstglobalcomm, ivec ddxyz, int dd_node_order,
159 real rdd, real rconstr, const char *dddlb_opt, real dlb_scale,
160 const char *ddcsx, const char *ddcsy, const char *ddcsz,
161 const char *nbpu_opt, int nstlist_cmdline,
162 gmx_int64_t nsteps_cmdline, int nstepout, int resetstep,
163 int nmultisim, int repl_ex_nst, int repl_ex_nex,
164 int repl_ex_seed, real pforce, real cpt_period, real max_hours,
165 const char *deviceOptions, int imdport, unsigned long Flags);
166 /* Driver routine, that calls the different methods */
172 #endif /* _mdrun_h */