您所在位置：主题：求助：一个FORTRAN编译通过，但是运行不出来
zyj19831206
[专家分：0] 发布于 2010-04-18 19:44:00
program main
parameter(natom=12348,nN=1000)
integer atomsn,num(natom)
real xc,yc,zc,dl,coor(natom,3),zuo(nN,3)
character atomlabel(natom)*2,tlabel(natom)*2
open(10,file='1.txt',status='old')
do 15 j=1,natom
read(10,*)num(j),atomlabel(j),coor(j,1),coor(j,2),coo
& r(j,3),tlabel(j)
15 continue
close(10)
C generate the initiated coordinates for nitrogen atom
C check the distance between nitrogen and atoms in framework
do 25 i=1,nN
do 26 j=1,3
zuo(i,j)=0
26 continue
25 continue
do 30 i=1,nN
50 xc=RAN2(IDUM)*58.015
yc=RAN2(IDUM)*133.80
zc=RAN2(IDUM)*39.168
do 40 j=1,natom
dl=sqrt((xc-coor(j,1))**2+(yc-coor(j,2))**2+(zc-coor(j,3))**2)
if(dl.lt.1.9)goto 50
40 continue
C check the distance between nitrogen atoms
if(i.ge.2)then
do 60 k=1,i-1
dl=sqrt((xc-zuo(k,1))**2+(yc-zuo(k,2))**2+(zc-zuo(k,3))**2)
if(dl.lt.1.9)goto 50
60 continue
end if
zuo(i,1)=xc
zuo(i,2)=yc
zuo(i,3)=zc
30 continue
C ouput the file for next simulation
open(70,file='2.txt',access='append')
NAME='N'
C output the coordinates of nitrogen
do 120 j=1,natom
write(70,666)num(j),atomlabel(j),coor(j,1),coor(j,2),
& coor(j,3),tlabel(j)
120 continue
C output the coordinates of atoms in framework
do 140 i=1,nN
atomsn=natom+i
write(70,666)atomsn,NAME,zuo(atomsn,1),zuo(a
& tomsn,2),zuo(atomsn,3),NAME
140 continue
666 format(I5,A2,3X,F9.3,2F7.3,3X,A2)
close(70)
end
C obtain the randam number between 0 and 1
FUNCTION RAN2(INUM)
INTEGER idum,IM1,IM2,IMM1,IA1,IA2,IQ1,IQ2,IR1,IR2,NTAB,NDIV
REAL ran2,AM,eps,RNMX
PARAMETER(IM1=214783563,IM2=214783399,AM=1./IM1,IMM1=IM1-1,
*IA1=40014,IA2=40692,IQ1=53668,IQ2=52774,IR1=12211,IR2=3791,
*NTAB=32,NDIV=1+IMM1/NTAB,EPS=1.2E-7,RNMX=1.-EPS)
INTEGER idum2,j,k,iv(NTAB),iy
SAVE iv,iy,idum2
DATA idum2/123456789/,iv/NTAB*0/,iy/0/
if(idum.le.0)then
idum=max(-idum,1)
idum2=idum
do 11 j=NTAB+8,1,-1
k=idum/iq1
idum=IA1*(idum-k*IQ1)-k*IR1
if(idum.lt.0)idum=idum+IM1
if(j.le.NTAB)iv(j)=idum
11 continue
iy=iv(1)
end if
k=idum/IQ1
idum=IA1*(idum-k*IQ1)-k*IR1
if(idum.lt.0)idum=idum+IM1
k=idum2/IQ2
idum2=IA2*(idum2-k*IQ2)-k*IR2
if(idum2.lt.0)idum2=idum2+IM2
j=1+iy/NDIV
iy=iv(j)-idum2
iv(j)=idum
if(iy.lt.1)iy=iy+IMM1
ran2=min(AM*iy,RNMX)
return
END
数据文件格式是：
1 SI 15.65 37.172 15.303 Si
2 SI 15.762 56.005 14.655 Si
3 SI 14.211 74.922 14.369 Si
4 SI 16.512 94.068 14.554 Si
5 SI 14.894 131.378 15.386 Si
6 SI 34.373 0.61 16.75 Si
7 SI 53.776 17.43 16.264 Si
8 SI 53.474 114.575 15.138 Si
9 SI 11.633 4.363 14.668 Si
10 SI 14.412 24.617 13.956 Si
11 SI 13.28 43.362 13.062 Si
12 SI 13.565 82.058 12.901 Si
13 SI 12.393 121.022 12.86 Si
14 SI 33.626 102.581 12.622 Si
运行不出来。。。
parameter(natom=12348,nN=1000)
integer atomsn,num(natom)
real xc,yc,zc,dl,coor(natom,3),zuo(nN,3)
character atomlabel(natom)*2,tlabel(natom)*2
open(10,file='1.txt',status='old')
do 15 j=1,natom
read(10,*)num(j),atomlabel(j),coor(j,1),coor(j,2),coo
& r(j,3),tlabel(j)
15 continue
close(10)
C generate the initiated coordinates for nitrogen atom
C check the distance between nitrogen and atoms in framework
do 25 i=1,nN
do 26 j=1,3
zuo(i,j)=0
26 continue
25 continue
do 30 i=1,nN
50 xc=RAN2(IDUM)*58.015
yc=RAN2(IDUM)*133.80
zc=RAN2(IDUM)*39.168
do 40 j=1,natom
dl=sqrt((xc-coor(j,1))**2+(yc-coor(j,2))**2+(zc-coor(j,3))**2)
if(dl.lt.1.9)goto 50
40 continue
C check the distance between nitrogen atoms
if(i.ge.2)then
do 60 k=1,i-1
dl=sqrt((xc-zuo(k,1))**2+(yc-zuo(k,2))**2+(zc-zuo(k,3))**2)
if(dl.lt.1.9)goto 50
60 continue
end if
zuo(i,1)=xc
zuo(i,2)=yc
zuo(i,3)=zc
30 continue
C ouput the file for next simulation
open(70,file='2.txt',access='append')
NAME='N'
C output the coordinates of nitrogen
do 120 j=1,natom
write(70,666)num(j),atomlabel(j),coor(j,1),coor(j,2),
& coor(j,3),tlabel(j)
120 continue
C output the coordinates of atoms in framework
do 140 i=1,nN
atomsn=natom+i
write(70,666)atomsn,NAME,zuo(atomsn,1),zuo(a
& tomsn,2),zuo(atomsn,3),NAME
140 continue
666 format(I5,A2,3X,F9.3,2F7.3,3X,A2)
close(70)
end
C obtain the randam number between 0 and 1
FUNCTION RAN2(INUM)
INTEGER idum,IM1,IM2,IMM1,IA1,IA2,IQ1,IQ2,IR1,IR2,NTAB,NDIV
REAL ran2,AM,eps,RNMX
PARAMETER(IM1=214783563,IM2=214783399,AM=1./IM1,IMM1=IM1-1,
*IA1=40014,IA2=40692,IQ1=53668,IQ2=52774,IR1=12211,IR2=3791,
*NTAB=32,NDIV=1+IMM1/NTAB,EPS=1.2E-7,RNMX=1.-EPS)
INTEGER idum2,j,k,iv(NTAB),iy
SAVE iv,iy,idum2
DATA idum2/123456789/,iv/NTAB*0/,iy/0/
if(idum.le.0)then
idum=max(-idum,1)
idum2=idum
do 11 j=NTAB+8,1,-1
k=idum/iq1
idum=IA1*(idum-k*IQ1)-k*IR1
if(idum.lt.0)idum=idum+IM1
if(j.le.NTAB)iv(j)=idum
11 continue
iy=iv(1)
end if
k=idum/IQ1
idum=IA1*(idum-k*IQ1)-k*IR1
if(idum.lt.0)idum=idum+IM1
k=idum2/IQ2
idum2=IA2*(idum2-k*IQ2)-k*IR2
if(idum2.lt.0)idum2=idum2+IM2
j=1+iy/NDIV
iy=iv(j)-idum2
iv(j)=idum
if(iy.lt.1)iy=iy+IMM1
ran2=min(AM*iy,RNMX)
return
END
数据文件格式是：
1 SI 15.65 37.172 15.303 Si
2 SI 15.762 56.005 14.655 Si
3 SI 14.211 74.922 14.369 Si
4 SI 16.512 94.068 14.554 Si
5 SI 14.894 131.378 15.386 Si
6 SI 34.373 0.61 16.75 Si
7 SI 53.776 17.43 16.264 Si
8 SI 53.474 114.575 15.138 Si
9 SI 11.633 4.363 14.668 Si
10 SI 14.412 24.617 13.956 Si
11 SI 13.28 43.362 13.062 Si
12 SI 13.565 82.058 12.901 Si
13 SI 12.393 121.022 12.86 Si
14 SI 33.626 102.581 12.622 Si
运行不出来。。。