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