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Copy pathinput.cpp
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227 lines (193 loc) · 5.55 KB
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/* ----------------------------------------------------------------------
miniMD is a simple, parallel molecular dynamics (MD) code. miniMD is
an MD microapplication in the Mantevo project at Sandia National
Laboratories ( http://www.mantevo.org ). The primary
authors of miniMD are Steve Plimpton (sjplimp@sandia.gov), Paul Crozier
(pscrozi@sandia.gov) and Christian Trott (crtrott@sandia.gov).
Copyright (2008) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This library is free software; you
can redistribute it and/or modify it under the terms of the GNU Lesser
General Public License as published by the Free Software Foundation;
either version 3 of the License, or (at your option) any later
version.
This library is distributed in the hope that it will be useful, but
WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
Lesser General Public License for more details.
You should have received a copy of the GNU Lesser General Public
License along with this software; if not, write to the Free Software
Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307
USA. See also: http://www.gnu.org/licenses/lgpl.txt .
For questions, contact Paul S. Crozier (pscrozi@sandia.gov) or
Christian Trott (crtrott@sandia.gov).
Please read the accompanying README and LICEN
8000
SE files.
---------------------------------------------------------------------- */
#include "mpi.h"
#include <cstdio>
#include <cstdlib>
#include <cstring>
#include "atom.h"
#include "force.h"
#include "integrate.h"
#include "ljs.h"
#include "neighbor.h"
#include "thermo.h"
#include "types.h"
#define MAXLINE 256
int input(In &in, const char *filename)
{
FILE *fp;
int flag;
char line[MAXLINE];
int me;
MPI_Comm_rank(MPI_COMM_WORLD, &me);
fp = fopen(filename, "r");
if(fp == NULL)
{
flag = 0;
}
else
{
flag = 1;
}
if(flag == 0)
{
if(me == 0)
{
printf("ERROR: Cannot open %s\n", filename);
}
return 1;
}
#if PRECISION == 1
fgets(line, MAXLINE, fp);
fgets(line, MAXLINE, fp);
fgets(line, MAXLINE, fp);
if(strcmp(strtok(line, " \t\n"), "lj") == 0)
{
in.units = 0;
}
else if(strcmp(strtok(line, " \t\n"), "metal") == 0)
{
in.units = 1;
}
else
{
printf("Unknown units option in file at line 3 ('%s'). Expecting either 'lj' or 'metal'.\n", line);
MPI_Finalize();
exit(0);
}
fgets(line, MAXLINE, fp);
if(strcmp(strtok(line, " \t\n"), "none") == 0)
{
in.datafile = NULL;
}
else
{
in.datafile = new char[1000];
char *ptr = strtok(line, " \t");
if(ptr == NULL)
{
ptr = line;
}
strcpy(in.datafile, ptr);
}
fgets(line, MAXLINE, fp);
if(strcmp(strtok(line, " \t\n"), "lj") == 0)
{
in.forcetype = FORCELJ;
}
else if(strcmp(strtok(line, " \t\n"), "eam") == 0)
{
in.forcetype = FORCEEAM;
}
else
{
printf("Unknown forcetype option in file at line 5 ('%s'). Expecting either 'lj' or 'eam'.\n", line);
MPI_Finalize();
exit(0);
}
fgets(line, MAXLINE, fp);
sscanf(line, "%e %e", &in.epsilon, &in.sigma);
fgets(line, MAXLINE, fp);
sscanf(line, "%d %d %d", &in.nx, &in.ny, &in.nz);
fgets(line, MAXLINE, fp);
sscanf(line, "%d", &in.ntimes);
fgets(line, MAXLINE, fp);
sscanf(line, "%e", &in.dt);
fgets(line, MAXLINE, fp);
sscanf(line, "%e", &in.t_request);
fgets(line, MAXLINE, fp);
sscanf(line, "%e", &in.rho);
fgets(line, MAXLINE, fp);
sscanf(line, "%d", &in.neigh_every);
fgets(line, MAXLINE, fp);
sscanf(line, "%e %e", &in.force_cut, &in.neigh_cut);
fgets(line, MAXLINE, fp);
sscanf(line, "%d", &in.thermo_nstat);
fclose(fp);
#else
#if PRECISION == 2
fgets(line, MAXLINE, fp);
fgets(line, MAXLINE, fp);
fgets(line, MAXLINE, fp);
if(strcmp(strtok(line, " \t\n"), "lj") == 0)
in.units = 0;
else if(strcmp(line, "metal") == 0)
in.units = 1;
else
{
printf("Unknown units option in file at line 3 ('%s'). Expecting either 'lj' or 'metal'.\n", line);
MPI_Finalize();
exit(0);
}
fgets(line, MAXLINE, fp);
if(strcmp(strtok(line, " \t\n"), "none") == 0)
in.datafile = NULL;
else
{
in.datafile = new char[1000];
char *ptr = strtok(line, " \t");
if(ptr == NULL)
ptr = line;
strcpy(in.datafile, ptr);
}
fgets(line, MAXLINE, fp);
if(strcmp(strtok(line, " \t\n"), "lj") == 0)
in.forcetype = FORCELJ;
else if(strcmp(line, "eam") == 0)
in.forcetype = FORCEEAM;
else
{
printf("Unknown forcetype option in file at line 5 ('%s'). Expecting either 'lj' or 'eam'.\n", line);
MPI_Finalize();
exit(0);
}
fgets(line, MAXLINE, fp);
sscanf(line, "%le %le", &in.epsilon, &in.sigma);
fgets(line, MAXLINE, fp);
sscanf(line, "%d %d %d", &in.nx, &in.ny, &in.nz);
fgets(line, MAXLINE, fp);
sscanf(line, "%d", &in.ntimes);
fgets(line, MAXLINE, fp);
sscanf(line, "%le", &in.dt);
fgets(line, MAXLINE, fp);
sscanf(line, "%le", &in.t_request);
fgets(line, MAXLINE, fp);
sscanf(line, "%le", &in.rho);
fgets(line, MAXLINE, fp);
sscanf(line, "%d", &in.neigh_every);
fgets(line, MAXLINE, fp);
sscanf(line, "%le %le", &in.force_cut, &in.neigh_cut);
fgets(line, MAXLINE, fp);
sscanf(line, "%d", &in.thermo_nstat);
fclose(fp);
#else
if(me == 0)
printf("Invalid MMD_float size specified: crash imminent.\n");
#endif
#endif
in.neigh_cut += in.force_cut;
MPI_Barrier(MPI_COMM_WORLD);
return 0;
}