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/**********************************************************************
readfile.c:
readfile.c is a subrutine to read a input file or restart file.
Log of readfile.c:
22/Nov/2001 Released by T.Ozaki
***********************************************************************/
#include <stdio.h>
#include <stdlib.h>
#include <time.h>
#include "openmx_common.h"
#ifdef nompi
#include "mimic_mpi.h"
#else
#include "mpi.h"
#endif
#ifdef TRAN
#include "tran_prototypes.h"
#endif
double readfile(char *argv[])
{
double time0;
double TStime,TEtime;
FILE *fp;
int numprocs,myid;
char fileMemory[YOUSO10];
char buf[fp_bsize]; /* setvbuf */
dtime(&TStime);
MPI_Comm_size(mpi_comm_level1,&numprocs);
MPI_Comm_rank(mpi_comm_level1,&myid);
/****************************************************
Read a input file or restart file.
****************************************************/
if ((fp = fopen(argv[1],"r")) != NULL){
#ifdef xt3
setvbuf(fp,buf,_IOFBF,fp_bsize); /* setvbuf */
#endif
Input_std(argv[1]);
fclose(fp);
}
else{
printf("Failure of reading the input file.\n");
exit(0);
}
#if 0
/* separate CPUs */
if ( atomnum < numprocs ) {
int *new_ranks;
int i;
MPI_Group new_group,old_group;
if (myid==Host_ID) {
printf("****************************************\n");
printf("Cut off CPUs, New group contains %d CPUs\n",atomnum);
printf("****************************************\n");
}
new_ranks=(int*)malloc(sizeof(int)*atomnum);
for (i=0;i<atomnum; i++) {
new_ranks[i]=i; /* a new group is made of original rank=0:atomnum-1 */
}
MPI_Comm_group(MPI_COMM_WORLD, &old_group);
/* define a new group */
MPI_Group_incl(old_group,atomnum,new_ranks,&new_group);
MPI_Comm_create(MPI_COMM_WORLD,new_group,&mpi_comm_level1);
free(new_ranks); /* never forget cleaning! */
}
/* default mpi_comm_level1 is already set in main() */
#endif
if (myid<atomnum) {
Allocate_Arrays(2);
Set_Allocate_Atom2CPU(0,1,0); /* for species */
SetPara_DFT();
#ifdef TRAN
if ( TRAN_Check_Region_Lead(atomnum, WhatSpecies, Spe_Atom_Cut1, Gxyz, tv)==0 ) {
printf("\n\nERROR: PAOs of lead atoms can overlap only to the next nearest region.\n\n");
MPI_Finalize();
exit(1);
}
if ( Solver==4 ) {
if ( TRAN_Check_Region(atomnum, WhatSpecies, Spe_Atom_Cut1, Gxyz)==0 ) {
printf("\n\nERROR: PAOs of atoms of L|C|R can overlap only to the next nearest region.\n\n");
MPI_Finalize();
exit(1);
}
}
#endif
Set_Allocate_Atom2CPU(0,0,0); /* a simple division for atoms (get Matomnum) */
if (Solver!=6) { /* except for GDC */
/*****************************
final input
0: atomnum,
1: the neighbor
2: elapsed time
*****************************/
Set_Allocate_Atom2CPU(1,0,0);
}
}
dtime(&TEtime);
time0 = TEtime - TStime;
return time0;
}
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