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43 #include "visibility.h"
60 gmx_bool bKeepAndNumCPT;
69 typedef struct gmx_global_stat *gmx_global_stat_t;
82 gmx_large_int_t nsteps_done;
87 void do_pbc_first(FILE *log,matrix box,t_forcerec *fr,
88 t_graph *graph,rvec x[]);
91 void do_pbc_first_mtop(FILE *fplog,int ePBC,matrix box,
92 gmx_mtop_t *mtop,rvec x[]);
95 void do_pbc_mtop(FILE *fplog,int ePBC,matrix box,
96 gmx_mtop_t *mtop,rvec x[]);
100 /* ROUTINES from stat.c */
102 gmx_global_stat_t global_stat_init(t_inputrec *ir);
104 void global_stat_destroy(gmx_global_stat_t gs);
106 void global_stat(FILE *log,gmx_global_stat_t gs,
107 t_commrec *cr,gmx_enerdata_t *enerd,
108 tensor fvir,tensor svir,rvec mu_tot,
109 t_inputrec *inputrec,
110 gmx_ekindata_t *ekind,
111 gmx_constr_t constr,t_vcm *vcm,
113 gmx_mtop_t *top_global, t_state *state_local,
114 gmx_bool bSumEkinhOld, int flags);
115 /* Communicate statistics over cr->mpi_comm_mysim */
117 gmx_mdoutf_t *init_mdoutf(int nfile,const t_filenm fnm[],
119 const t_commrec *cr,const t_inputrec *ir,
120 const output_env_t oenv);
121 /* Returns a pointer to a data structure with all output file pointers
122 * and names required by mdrun.
126 void done_mdoutf(gmx_mdoutf_t *of);
127 /* Close all open output files and free the of pointer */
129 #define MDOF_X (1<<0)
130 #define MDOF_V (1<<1)
131 #define MDOF_F (1<<2)
132 #define MDOF_XTC (1<<3)
133 #define MDOF_CPT (1<<4)
136 void write_traj(FILE *fplog,t_commrec *cr,
139 gmx_mtop_t *top_global,
140 gmx_large_int_t step,double t,
141 t_state *state_local,t_state *state_global,
142 rvec *f_local,rvec *f_global,
143 int *n_xtc,rvec **x_xtc);
144 /* Routine that writes frames to trn, xtc and/or checkpoint.
145 * What is written is determined by the mdof_flags defined above.
146 * Data is collected to the master node only when necessary.
150 int do_per_step(gmx_large_int_t step,gmx_large_int_t nstep);
151 /* Return TRUE if io should be done */
153 /* ROUTINES from sim_util.c */
156 double gmx_gettime();
159 void print_time(FILE *out, gmx_runtime_t *runtime,
160 gmx_large_int_t step,t_inputrec *ir, t_commrec *cr);
163 void runtime_start(gmx_runtime_t *runtime);
166 void runtime_end(gmx_runtime_t *runtime);
169 void runtime_upd_proc(gmx_runtime_t *runtime);
170 /* The processor time should be updated every once in a while,
171 * since on 32-bit manchines it loops after 72 minutes.
175 void print_date_and_time(FILE *log,int pid,const char *title,
176 const gmx_runtime_t *runtime);
179 void finish_run(FILE *log,t_commrec *cr,const char *confout,
180 t_inputrec *inputrec,
181 t_nrnb nrnb[],gmx_wallcycle_t wcycle,
182 gmx_runtime_t *runtime,
183 wallclock_gpu_t *gputimes,
185 gmx_bool bWriteStat);
187 void calc_enervirdiff(FILE *fplog,int eDispCorr,t_forcerec *fr);
189 void calc_dispcorr(FILE *fplog,t_inputrec *ir,t_forcerec *fr,
190 gmx_large_int_t step, int natoms,
191 matrix box,real lambda,tensor pres,tensor virial,
192 real *prescorr, real *enercorr, real *dvdlcorr);
194 void initialize_lambdas(FILE *fplog,t_inputrec *ir,int *fep_state,real *lambda,double *lam0);
197 void do_constrain_first(FILE *log,gmx_constr_t constr,
198 t_inputrec *inputrec,t_mdatoms *md,
199 t_state *state,rvec *f,
200 t_graph *graph,t_commrec *cr,t_nrnb *nrnb,
201 t_forcerec *fr, gmx_localtop_t *top, tensor shake_vir);
204 void init_md(FILE *fplog,
205 t_commrec *cr,t_inputrec *ir, const output_env_t oenv,
206 double *t,double *t0,
207 real *lambda,int *fep_state, double *lam0,
208 t_nrnb *nrnb,gmx_mtop_t *mtop,
210 int nfile,const t_filenm fnm[],
211 gmx_mdoutf_t **outf,t_mdebin **mdebin,
212 tensor force_vir,tensor shake_vir,
214 gmx_bool *bSimAnn,t_vcm **vcm,
215 t_state *state, unsigned long Flags);
216 /* Routine in sim_util.c */
222 #endif /* _sim_util_h */