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/**********************************************************************
iterout_md.c:
iterout_md.c is a subroutine to output calculated quantities
at each MD step to filename.ene.
Log of iterout_md.c:
20/Sep./2007 Released by T.Ozaki
***********************************************************************/
#include <stdio.h>
#include "openmx_common.h"
void iterout_md(int iter,double drctime,char fileSE[YOUSO10])
{
int i,j,k;
double dt,itermax,aa,dx,dy,dz,xido,yido,zido;
char fileXYZ[YOUSO10];
FILE *fp;
char buf[fp_bsize]; /* setvbuf */
if ((fp = fopen(fileSE,"a")) != NULL){
#ifdef xt3
setvbuf(fp,buf,_IOFBF,fp_bsize); /* setvbuf */
#endif
/* 1 */ fprintf(fp,"%5d ",iter);
/* 2 */ fprintf(fp,"%10.7f ",drctime);
/* 3 */ fprintf(fp,"%10.7f ",Uele_OS0);
/* 4 */ fprintf(fp,"%10.7f ",Uele_IS0);
/* 5 */ fprintf(fp,"%10.7f ",Uele_OS1);
/* 6 */ fprintf(fp,"%10.7f ",Uele);
/* 7 */ fprintf(fp,"%10.7f ",Uxc0);
/* 8 */ fprintf(fp,"%10.7f ",Uxc1);
/* 9 */ fprintf(fp,"%10.7f ",UH0);
/* 10 */ fprintf(fp,"%10.7f ",UH1);
/* 11 */ fprintf(fp,"%10.7f ",Ucore);
/* 12 */ fprintf(fp,"%10.7f ",Udc);
/* 13 */ fprintf(fp,"%10.7f ",Ucoh);
/* 14 */ fprintf(fp,"%10.7f ",Ukc);
/* 15 */ fprintf(fp,"%10.7f ",Utot);
/* 16 */ fprintf(fp,"%10.7f ",Utot+Ukc);
/* 17 */ fprintf(fp,"%10.7f ",ChemP);
/* 18 */ fprintf(fp,"%10.7f ",GivenTemp);
/* 19 */ fprintf(fp,"%10.7f ",Temp);
/* 20 */ fprintf(fp,"%10.7f ",NH_czeta);
/* 21 */ fprintf(fp,"%10.7f ",NH_nzeta);
/* 22 */ fprintf(fp,"%10.7f ",NH_Ham);
/* 23 */ fprintf(fp,"%10.7f ",tv[3][2]);
/* 24 */ fprintf(fp,"%10.7f ",tv[1][3]);
/* 25 */ fprintf(fp,"%10.7f ",tv[2][3]);
/* 26 */ fprintf(fp,"%10.7f ",tv[3][3]);
/* 27 */ fprintf(fp,"%10.7f ",Weight/Cell_Volume*10.0/6.022);
/* 28 */ fprintf(fp,"%10.7f ",GP*1.60219*100);
/* 29 */ fprintf(fp,"%10.7f ",GT);
/* 30 */ fprintf(fp,"%17.15f ",Max_Force);
/* 31 */ fprintf(fp,"%10.7f ",Total_SpinS*2.0);
/* 32 */ fprintf(fp,"%10.7f ",ChemP);
/* 33 */ fprintf(fp,"%10.7f ",(Gxyz[1][1]-Gxyz[1][1]));
/* 34 */ fprintf(fp,"%10.7f\n",Gxyz[1][17]);
fclose(fp);
}
else
printf("error in saving *.ene\n");
}
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