src/kernel/nmrun.c

   1 /*
   2  * $Id$
   3  *
   4  *       This source code is part of
   5  *
   6  *        G   R   O   M   A   C   S
   7  *
   8  * GROningen MAchine for Chemical Simulations
   9  *
  10  *               VERSION 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  17  * GROMACS: A message-passing parallel molecular dynamics implementation
  18  * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  19  * Comp. Phys. Comm. 91, 43-56 (1995)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * GRowing Old MAkes el Chrono Sweat
  28  */
  29 static char *SRCID_nmrun_c = "$Id$";
  30
  31 #include "typedefs.h"
  32 #include "macros.h"
  33 #include "copyrite.h"
  34 #include "main.h"
  35 #include "statutil.h"
  36 #include "futil.h"
  37 #include "mdrun.h"
  38
  39 int main(int argc,char *argv[])
  40 {
  41   static char *desc[] = {
  42     "nmrun builds a Hessian matrix from single conformation.",
  43     "For usual Normal Modes-like calculations, make sure that",
  44     "the structure provided is properly energy-minimised.",
  45     "The generated matrix can be diagonalized by g_nmeig."
  46   };
  47   t_commrec    *cr;
  48   t_filenm fnm[] = {
  49     { efTPX, NULL, NULL,      ffREAD },
  50     { efMTX, "-m", "hessian", ffWRITE },
  51     { efLOG, "-g", "nm",      ffWRITE },
  52   };
  53 #define NFILE asize(fnm)
  54
  55   /* Command line options ! */
  56   static bool bVerbose=FALSE,bCompact=TRUE;
  57 #ifdef PARALLEL
  58   static int  nprocs=1;
  59 #endif
  60   static int  nDLB=0,nstepout=10;
  61   static t_pargs pa[] = {
  62 #ifdef PARALLEL
  63     { "-np",      FALSE, etINT, {&nprocs},
  64       "Number of processors, must be the same as used for grompp" },
  65 #endif
  66     { "-v",       FALSE, etBOOL,{&bVerbose}, "Verbose mode" },
  67     { "-compact", FALSE, etBOOL,{&bCompact},
  68       "Write a compact log file" },
  69     { "-dlb",     FALSE, etINT, {&nDLB},
  70       "HIDDENFrequency of dynamic load balancing. BUGGY do not use" },
  71     { "-stepout", FALSE, etINT, {&nstepout},
  72       "HIDDENFrequency of writing the remaining runtime" }
  73   };
  74   t_edsamyn edyn;
  75
  76   cr = init_par(&argc,&argv);
  77   bVerbose = bVerbose && MASTER(cr);
  78   edyn.bEdsam=FALSE;
  79
  80   if (MASTER(cr))
  81     CopyRight(stderr,argv[0]);
  82
  83   parse_common_args(&argc,argv,
  84                     PCA_KEEP_ARGS | PCA_NOEXIT_ON_ARGS | PCA_SET_NPRI |
  85                     (MASTER(cr) ? 0 : PCA_QUIET),
  86                     TRUE,NFILE,fnm,asize(pa),pa,asize(desc),desc,0,NULL);
  87
  88   open_log(ftp2fn(efLOG,NFILE,fnm),cr);
  89
  90   if (MASTER(cr)) {
  91     CopyRight(stdlog,argv[0]);
  92     please_cite(stdlog,"Berendsen95a");
  93   }
  94
  95   mdrunner(cr,NFILE,fnm,bVerbose,bCompact,nDLB,TRUE,nstepout,&edyn);
  96
  97 #ifdef USE_MPI
  98   if (gmx_parallel)
  99     MPI_Finalize();
 100 #endif
 101
 102   return 0;
 103 }
 104