include/checkpoint.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
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  18  * of the License, or (at your option) any later version.
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  35
  36 #ifndef _checkpoint_h
  37 #define _checkpoint_h
  38
  39
  40 #include "typedefs.h"
  41 #include "gmxfio.h"
  42
  43 #ifdef __cplusplus
  44 extern "C" {
  45 #endif
  46
  47 /* the name of the environment variable to disable fsync failure checks with */
  48 #define GMX_IGNORE_FSYNC_FAILURE_ENV "GMX_IGNORE_FSYNC_FAILURE"
  49
  50 /* Write a checkpoint to <fn>.cpt
  51  * Appends the _step<step>.cpt with bNumberAndKeep,
  52  * otherwise moves the previous <fn>.cpt to <fn>_prev.cpt
  53  */
  54 void write_checkpoint(const char *fn,gmx_bool bNumberAndKeep,
  55                              FILE *fplog,t_commrec *cr,
  56                              int eIntegrator,int simulation_part,
  57                              gmx_large_int_t step,double t,
  58                              t_state *state);
  59
  60 /* Loads a checkpoint from fn for run continuation.
  61  * Generates a fatal error on system size mismatch.
  62  * The master node reads the file
  63  * and communicates all the modified number of steps and the parallel setup,
  64  * but not the state itself.
  65  */
  66 void load_checkpoint(const char *fn,FILE **fplog,
  67                             t_commrec *cr,gmx_bool bPartDecomp,ivec dd_nc,
  68                             t_inputrec *ir,t_state *state,gmx_bool *bReadRNG,
  69                             gmx_bool *bReadEkin,
  70                             gmx_bool bTruncateOutputFiles);
  71
  72 /* Read the state from checkpoint file.
  73  * Arrays in state that are NULL are allocated.
  74  * If bReadRNG=TRUE a RNG state compatible with the current
  75  * number of nodes was read.
  76  */
  77 void read_checkpoint_state(const char *fn,int *simulation_part,
  78                                   gmx_large_int_t *step,double *t,t_state *state);
  79
  80 /* Read everything that can be stored in t_trxframe from a checkpoint file */
  81 void read_checkpoint_trxframe(t_fileio *fp,t_trxframe *fr);
  82
  83 /* Print the complete contents of checkpoint file fn to out */
  84 void list_checkpoint(const char *fn,FILE *out);
  85
  86 /* Read just the simulation 'generation' and with bAppendReq check files.
  87  * This is necessary already at the beginning of mdrun,
  88  * to be able to rename the logfile correctly.
  89  * When file appending is requested, checks which output files are present:
  90  * all present: return TRUE,
  91  * none present: return FALSE,
  92  * part present: fatal error.
  93  * When TRUE is returned, bAddPart will tell whether the simulation part
  94  * needs to be added to the output file name.
  95  */
  96 gmx_bool read_checkpoint_simulation_part(const char *filename,int *simulation_part,
  97                                      gmx_large_int_t *step,t_commrec *cr,
  98                                      gmx_bool bAppendReq,
  99                                      int nfile,const t_filenm fnm[],
 100                                      const char *part_suffix,gmx_bool *bAddPart);
 101
 102 #ifdef __cplusplus
 103 }
 104 #endif
 105
 106 #endif