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47 #include "../fileio/filenm.h"
53 #include "types/membedt.h"
54 #include "types/globsig.h"
56 #include "thread_mpi/threads.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_PARTDEC (1<<9)
67 #define MD_DDBONDCHECK (1<<10)
68 #define MD_DDBONDCOMM (1<<11)
69 #define MD_CONFOUT (1<<12)
70 #define MD_REPRODUCIBLE (1<<13)
71 #define MD_READ_RNG (1<<14)
72 #define MD_APPENDFILES (1<<15)
73 #define MD_APPENDFILESSET (1<<21)
74 #define MD_KEEPANDNUMCPT (1<<16)
75 #define MD_READ_EKIN (1<<17)
76 #define MD_STARTFROMCPT (1<<18)
77 #define MD_RESETCOUNTERSHALFWAY (1<<19)
78 #define MD_TUNEPME (1<<20)
79 #define MD_TESTVERLET (1<<22)
81 /* The options for the domain decomposition MPI task ordering */
83 ddnoSEL, ddnoINTERLEAVE, ddnoPP_PME, ddnoCARTESIAN, ddnoNR
86 /* Variables for temporary use with the deform option,
87 * used in runner.c and md.c.
88 * (These variables should be stored in the tpx file.)
90 extern gmx_int64_t deform_init_init_step_tpx;
91 extern matrix deform_init_box_tpx;
92 extern tMPI_Thread_mutex_t deform_init_box_mutex;
95 /* The minimum number of atoms per tMPI thread. With fewer atoms than this,
96 * the number of threads will get lowered.
98 #define MIN_ATOMS_PER_MPI_THREAD 90
99 #define MIN_ATOMS_PER_GPU 900
103 typedef double gmx_integrator_t (FILE *log, t_commrec *cr,
104 int nfile, const t_filenm fnm[],
105 const output_env_t oenv, gmx_bool bVerbose,
106 gmx_bool bCompact, int nstglobalcomm,
107 gmx_vsite_t *vsite, gmx_constr_t constr,
109 t_inputrec *inputrec,
110 gmx_mtop_t *mtop, t_fcdata *fcd,
113 t_nrnb *nrnb, gmx_wallcycle_t wcycle,
116 int repl_ex_nst, int repl_ex_nex, int repl_ex_seed,
118 real cpt_period, real max_hours,
119 const char *deviceOptions,
121 gmx_walltime_accounting_t walltime_accounting);
123 /* ROUTINES from md.c */
125 gmx_integrator_t do_md;
128 /* ROUTINES from minimize.c */
130 gmx_integrator_t do_steep;
131 /* Do steepest descents EM */
133 gmx_integrator_t do_cg;
134 /* Do conjugate gradient EM */
136 gmx_integrator_t do_lbfgs;
137 /* Do conjugate gradient L-BFGS */
139 gmx_integrator_t do_nm;
140 /* Do normal mode analysis */
142 /* ROUTINES from tpi.c */
144 gmx_integrator_t do_tpi;
145 /* Do test particle insertion */
147 void init_npt_masses(t_inputrec *ir, t_state *state, t_extmass *MassQ, gmx_bool bInit);
149 void init_expanded_ensemble(gmx_bool bStateFromCP, t_inputrec *ir, gmx_rng_t *mcrng, df_history_t *dfhist);
151 int ExpandedEnsembleDynamics(FILE *log, t_inputrec *ir, gmx_enerdata_t *enerd,
152 t_state *state, t_extmass *MassQ, int fep_state, df_history_t *dfhist,
153 gmx_int64_t step, gmx_rng_t mcrng,
154 rvec *v, t_mdatoms *mdatoms);
156 void PrintFreeEnergyInfoToFile(FILE *outfile, t_lambda *fep, t_expanded *expand, t_simtemp *simtemp, df_history_t *dfhist,
157 int fep_state, int frequency, gmx_int64_t step);
159 void get_mc_state(gmx_rng_t rng, t_state *state);
161 void set_mc_state(gmx_rng_t rng, t_state *state);
163 /* check the version */
164 void check_ir_old_tpx_versions(t_commrec *cr, FILE *fplog,
165 t_inputrec *ir, gmx_mtop_t *mtop);
167 /* Allocate and initialize node-local state entries. */
168 void set_state_entries(t_state *state, const t_inputrec *ir, int nnodes);
170 /* Broadcast the data for a simulation, and allocate node-specific settings
171 such as rng generators. */
172 void init_parallel(t_commrec *cr, t_inputrec *inputrec,
175 int mdrunner(gmx_hw_opt_t *hw_opt,
176 FILE *fplog, t_commrec *cr, int nfile,
177 const t_filenm fnm[], const output_env_t oenv, gmx_bool bVerbose,
178 gmx_bool bCompact, int nstglobalcomm, ivec ddxyz, int dd_node_order,
179 real rdd, real rconstr, const char *dddlb_opt, real dlb_scale,
180 const char *ddcsx, const char *ddcsy, const char *ddcsz,
181 const char *nbpu_opt, int nstlist_cmdline,
182 gmx_int64_t nsteps_cmdline, int nstepout, int resetstep,
183 int nmultisim, int repl_ex_nst, int repl_ex_nex,
184 int repl_ex_seed, real pforce, real cpt_period, real max_hours,
185 const char *deviceOptions, unsigned long Flags);
186 /* Driver routine, that calls the different methods */
192 #endif /* _mdrun_h */