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
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
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  21  * scientific software is very special. Version control is crucial -
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  35
  36 #ifndef _checkpoint_h
  37 #define _checkpoint_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include "typedefs.h"
  44 #include "gmxfio.h"
  45
  46 #ifdef __cplusplus
  47 extern "C" {
  48 #endif
  49
  50 /* the name of the environment variable to disable fsync failure checks with */
  51 #define GMX_IGNORE_FSYNC_FAILURE_ENV "GMX_IGNORE_FSYNC_FAILURE"
  52
  53 /* Write a checkpoint to <fn>.cpt
  54  * Appends the _step<step>.cpt with bNumberAndKeep,
  55  * otherwise moves the previous <fn>.cpt to <fn>_prev.cpt
  56  */
  57 extern void write_checkpoint(const char *fn,bool bNumberAndKeep,
  58                              FILE *fplog,t_commrec *cr,
  59                              int eIntegrator,int simulation_part,
  60                              gmx_large_int_t step,double t,
  61                              t_state *state);
  62
  63 /* Loads a checkpoint from fn for run continuation.
  64  * Generates a fatal error on system size mismatch.
  65  * The master node reads the file
  66  * and communicates all the modified number of steps and the parallel setup,
  67  * but not the state itself.
  68  */
  69 extern void load_checkpoint(const char *fn,FILE **fplog,
  70                             t_commrec *cr,bool bPartDecomp,ivec dd_nc,
  71                             t_inputrec *ir,t_state *state,bool *bReadRNG,
  72                             bool *bReadEkin,
  73                             bool bTruncateOutputFiles);
  74
  75 /* Read the state from checkpoint file.
  76  * Arrays in state that are NULL are allocated.
  77  * If bReadRNG=TRUE a RNG state compatible with the current
  78  * number of nodes was read.
  79  */
  80 extern void read_checkpoint_state(const char *fn,int *simulation_part,
  81                                   gmx_large_int_t *step,double *t,t_state *state);
  82
  83 /* Read everything that can be stored in t_trxframe from a checkpoint file */
  84 extern void read_checkpoint_trxframe(t_fileio *fp,t_trxframe *fr);
  85
  86 /* Print the complete contents of checkpoint file fn to out */
  87 extern void list_checkpoint(const char *fn,FILE *out);
  88
  89 /* Read just the simulation 'generation' and with bAppendReq check files.
  90  * This is necessary already at the beginning of mdrun,
  91  * to be able to rename the logfile correctly.
  92  * When file appending is requested, checks which output files are present:
  93  * all present: return TRUE,
  94  * none present: return FALSE,
  95  * part present: fatal error.
  96  * When TRUE is returned, bAddPart will tell whether the simulation part
  97  * needs to be added to the output file name.
  98  */
  99 bool read_checkpoint_simulation_part(const char *filename,int *simulation_part,
 100                                      gmx_large_int_t *step,t_commrec *cr,
 101                                      bool bAppendReq,
 102                                      int nfile,const t_filenm fnm[],
 103                                      const char *part_suffix,bool *bAddPart);
 104
 105 #ifdef __cplusplus
 106 }
 107 #endif
 108
 109 #endif