src/gromacs/mdlib/mdrun.h

   1 /*
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  37 #ifndef GMX_MDLIB_MDRUN_H
  38 #define GMX_MDLIB_MDRUN_H
  39
  40 #include <stdio.h>
  41 #include <time.h>
  42
  43 #include "gromacs/timing/wallcycle.h"
  44
  45 struct df_history_t;
  46 struct gmx_constr;
  47 struct gmx_edsam;
  48 struct gmx_enerdata_t;
  49 struct gmx_mtop_t;
  50 struct t_commrec;
  51 struct t_expanded;
  52 struct t_extmass;
  53 struct t_inputrec;
  54 struct t_lambda;
  55 struct t_mdatoms;
  56 struct t_simtemp;
  57 class t_state;
  58
  59 #define MD_POLARISE       (1<<2)
  60 #define MD_RERUN          (1<<4)
  61 #define MD_RERUN_VSITE    (1<<5)
  62 #define MD_DDBONDCHECK    (1<<10)
  63 #define MD_DDBONDCOMM     (1<<11)
  64 #define MD_CONFOUT        (1<<12)
  65 #define MD_REPRODUCIBLE   (1<<13)
  66 #define MD_APPENDFILES    (1<<15)
  67 #define MD_APPENDFILESSET (1<<21)
  68 #define MD_KEEPANDNUMCPT  (1<<16)
  69 #define MD_READ_EKIN      (1<<17)
  70 #define MD_STARTFROMCPT   (1<<18)
  71 #define MD_RESETCOUNTERSHALFWAY (1<<19)
  72 #define MD_TUNEPME        (1<<20)
  73 #define MD_NTOMPSET       (1<<21)
  74 #define MD_IMDWAIT        (1<<23)
  75 #define MD_IMDTERM        (1<<24)
  76 #define MD_IMDPULL        (1<<25)
  77
  78 /* The options for the domain decomposition MPI task ordering */
  79 enum {
  80     ddrankorderSEL, ddrankorderINTERLEAVE, ddrankorderPP_PME, ddrankorderCARTESIAN, ddrankorderNR
  81 };
  82
  83 void init_npt_masses(t_inputrec *ir, t_state *state, t_extmass *MassQ, gmx_bool bInit);
  84
  85 void init_expanded_ensemble(gmx_bool bStateFromCP, t_inputrec *ir, df_history_t *dfhist);
  86
  87 int ExpandedEnsembleDynamics(FILE *log, t_inputrec *ir, gmx_enerdata_t *enerd,
  88                              t_state *state, t_extmass *MassQ, int fep_state, df_history_t *dfhist,
  89                              gmx_int64_t step,
  90                              rvec *v, t_mdatoms *mdatoms);
  91
  92 void PrintFreeEnergyInfoToFile(FILE *outfile, t_lambda *fep, t_expanded *expand, t_simtemp *simtemp, df_history_t *dfhist,
  93                                int fep_state, int frequency, gmx_int64_t step);
  94
  95 /* Allocate and initialize node-local state entries. */
  96 void set_state_entries(t_state *state, const t_inputrec *ir);
  97
  98 /* Broadcast the data for a simulation, and allocate node-specific settings */
  99 void init_parallel(t_commrec *cr, t_inputrec *inputrec,
 100                    gmx_mtop_t *mtop);
 101
 102 void bcast_state(const t_commrec *cr, t_state *state);
 103 /* Broadcasts state from the master to all nodes in cr->mpi_comm_mygroup.
 104  */
 105
 106 #endif