Fortran 不读取输入文件以运行应力自相关函数
我试着运行一个应力自相关函数代码来计算应力自相关函数，然后我想用格林-库博方程计算粘度。现在我用的Fortran代码没有读出我的应力数据来计算应力auot correlarion函数。任何人都可以帮我。我已经附上了我想要关联的代码和数据。希望不久能收到你的来信 这里是错误Fortran 不读取输入文件以运行应力自相关函数,fortran,fortran90,Fortran,Fortran90,我试着运行一个应力自相关函数代码来计算应力自相关函数，然后我想用格林-库博方程计算粘度。现在我用的Fortran代码没有读出我的应力数据来计算应力auot correlarion函数。任何人都可以帮我。我已经附上了我想要关联的代码和数据。希望不久能收到你的来信 这里是错误 ./a.out **** Program Stress_autocorrelation **** Calculation of time Correlation Functions Enter data file name D
./a.out
**** Program Stress_autocorrelation ****
Calculation of time Correlation Functions
Enter data file name
DFILE
Enter results file name
RFILE
0.00000000
0.00000000
0.00000000
0.00000000
0.00000000
0.00000000
0.00000000
0.00000000
At line 106 of file main.f95 (unit = 10, file = 'DFILE')
Fortran runtime error: Bad value during floating point read
! Program to claculate pressure autocorrelation function
program stress_autocorrelation
implicit none
common / block1 / STORA, STORB, STORC, STORD,STORE,STORF,STORG, STORH, STORI
common / block2 / PA, PB, PC, PD, PE, PF, PG, PH , PI
common / block3 / PACF, ANORM
! *******************************************************************
! ............ PRINCIPAL VARIABLES............
!
! ** integer N Number of atoms
! ** integer NSTEP Number of steps on the tape
! ** integer IOR Interval for time origins
! ** integer NT Correlation length, Including T=0
! ** integer NTIMOR Number of time origin
! ** integer NLABEL Label for step (1,2,3.....Nstep)
!
!
! ** real PACF(NT) The pressure correlation function
! ** NSTEP and NT should be multiples of IOR.
! ** PA,PB,PC = Pxx,Pxy,Pxz
! ** PD,PE,PF = Pyx,Pyy,Pyz
! ** PG,PH,PI = Pzx,Pzy,Pzz
!
!
! ...............ROUTINES REFERENCED..........................
!
! ....Subroutine Store (J1)..........
!Routine to store the data for correlation
! .....Subroutine Corr (J1,J2,IT).........
!Routine to correlate the stored time origin
!
!
! .....................USAGE..............................
!
! Data in file DFILE on fortrran UNIT DUNIT
! Results in File RFILE on fortran UNIT RUNIT
! *******************************************************************
integer N, NSTEP, IOR, NT, NDIM, DUNIT, RUNIT, NTIMOR
integer FULLUP
parameter ( N = 78, NSTEP = 10, IOR = 4, NT = 8 )
parameter ( DUNIT = 10, RUNIT = 11 )
parameter ( NDIM = NT / IOR + 1, NTIMOR = NSTEP / IOR )
parameter ( FULLUP = NDIM - 1 )
real PA(N), PB(N), PC(N), PD(N), PE(N), PF(N), PG(N), PH(N), PI(N)
real STORA(NDIM,N), STORB(NDIM,N), STORC(NDIM,N),STORD(NDIM,N), STORE(NDIM,N),STORF(NDIM,N),STORG(NDIM,N),STORH(NDIM,N)
real STORI(NDIM,N)
REAL PACF(NT), ANORM(NT)
integer S(NTIMOR), TM(NTIMOR)
integer TS, TSS, L, NINCOR, K, R, JA, IB, IN, IA, JO, I
integer NLABEL
character DUMMY * 5
character DFILE * 115
character RFILE * 115
! *******************************************************************
write(*,'('' **** Program Stress_autocorrelation **** '')')
write(*,'('' Calculation of time Correlation Functions '')')
!.....READ IN FILE NAMES.........
write(*,'('' Enter data file name'')')
read (*,'(A)') DFILE
write (*,'('' Enter results file name'')')
read (*,'(A)') RFILE
!......INITIALIZE COUNTERS.......
NINCOR = FULLUP
JA = 1
IA = 1
IB = 1
!........ZERO ARRAYS.............
do 5 I = 1, NT
PACF(I) = 0.0
ANORM(I) = 0.0
write(*,*) PACF(I)
5 continue
!..........OPEN DATA FILE AND RESULTS FILE...........
open ( UNIT = DUNIT, FILE = DFILE, STATUS = 'OLD', FORM = 'FORMATTED')
open ( UNIT = RUNIT, FILE = RFILE, STATUS = 'NEW' )
!.........CALCULATION BEGINS............
do 40 L = 1, NTIMOR
JA = JA + 1
S(L) = JA - 1
read ( DUNIT, '(A5,I4)') DUMMY, NLABEL
do 7 R = 1, N
read (DUNIT,'(F9.6,8(9X,F9.6))')PA(R),PB(R),PC(R),PD(R),PE(R),PF(R),PG(R),PH(R),PI(R)
7 continue
TM(L) = NLABEL
write(*,*) TM(L)
!.......STORE STEP AS A TIME ORIGIN......
call STOREE ( JA )
!........CORRELATE THE ORIGINS IN STORE......
do 10 IN = IA, L
TSS = TM(L) - TM(IN)
TS = TSS + 1
JO = S(IN) + 1
call CORR ( JO, JA, TS )
10 continue
!Read IN data between time origins. This can
!Be conveniently stored IN element 1 of the
!Array storx etc. and can then ben correlated
!With the time origins
do 30 K = 1, IOR - 1
read ( DUNIT, '(A5,I4)') DUMMY, NLABEL
do 15 R = 1, N
read ( DUNIT,'(F17.14,8(13X,F17.14))')PA(R),PB(R),PC(R),PD(R),PE(R),PF(R),PG(R),PH(R),PI(R)
15 continue
call STOREE ( 1 )
do 20 IN = IA, L
TSS = NLABEL - TM(IN)
TS = TSS + 1
JO = S(IN) + 1
call CORR ( JO, 1, TS )
20 continue
30 continue
if ( L .GE. FULLUP ) then
if ( L .EQ. NINCOR ) then
NINCOR = NINCOR + FULLUP
JA = 1
endif
IA = IA + 1
endif
40 continue
close ( DUNIT )
!.....NORMALISE CORRELATION FUNCTIONS.......
PACF(1) = PACF(1) / ANORM(1) / REAL ( N )
do 50 I = 2, NT
PACF(I) = PACF(I) / ANORM(I) / REAL ( N ) / PACF(1)
50 continue
write ( RUNIT, '('' Pressure ACF '')')
write ( RUNIT, '(I6,E15.6)') ( I, PACF(I), I = 1, NT )
close ( RUNIT )
stop
end
subroutine STOREE ( J1 )
common / BLOCK1 / STORA, STORB, STORC, STORD,STORE,STORF,STORG,STORH,STORI
common/ BLOCK2 / PA, PB, PC, PD, PE, PF, PG, PH, PI
! *******************************************************************
!.........SUBROUTINE TO STORE TIME ORIGINS..............
! *******************************************************************
integer J1
integer N, NT, IOR, NDIM
parameter ( N = 78, NT = 8, IOR =4 )
parameter ( NDIM = NT / IOR + 1 )
real STORA(NDIM,N), STORB(NDIM,N), STORC(NDIM,N),STORD(NDIM,N)
real STORE(NDIM,N),STORF(NDIM,N),STORG(NDIM,N),STORH(NDIM,N),STORI(NDIM,N)
real PA(N), PB(N), PC(N), PD(N), PE(N), PF(N),PG(N), PH(N), PI(N)
integer I
do 10 I = 1, N
STORA(J1,I) = PA(I)
STORB(J1,I) = PB(I)
STORC(J1,I) = PC(I)
STORD(J1,I) = PD(I)
STORE(J1,I) = PE(I)
STORF(J1,I) = PF(I)
STORG(J1,I) = PG(I)
STORH(J1,I) = PH(I)
STORI(J1,I) = PI(I)
10 continue
return
end
subroutine CORR ( J1, J2, IT )
common / block1 / STORA, STORB, STORC, STORD,STORE,STORF,STORG,STORH,STORI
common/ block3 / PACF, ANORM
! *******************************************************************
!......SUBROUTINE TO CORRELATE TIME ORIGINS....
! *******************************************************************
integer J1, J2, IT
integer N, NT, IOR, NDIM
parameter ( N = 78, NT = 8, IOR = 4 )
parameter ( NDIM = NT / IOR + 1 )
real STORA(NDIM,N), STORB(NDIM,N), STORC(NDIM,N),STORD(NDIM,N)
real STORE(NDIM,N),STORF(NDIM,N),STORG(NDIM,N),STORH(NDIM,N),STORI(NDIM,N)
real PACF(NT), ANORM(NT)
integer I
!********************************************************************
do 10 I = 1, N
PACF(IT) = PACF(IT) + STORA(J1,I) * STORA(J2,I) &
+ STORB(J1,I) * STORB(J2,I) &
+ STORC(J1,I) * STORC(J2,I) &
+ STORD(J1,I) * STORD(J2,I) &
+ STORE(J1,I) * STORE(J2,I) &
+ STORF(J1,I) * STORF(J2,I) &
+ STORG(J1,I) * STORG(J2,I) &
+ STORH(J1,I) * STORH(J2,I) &
+ STORI(J1,I) * STORI(J2,I)
10 continue
ANORM(IT) = ANORM(IT) + 1.0
return
end
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实际的错误是什么？您试图解决什么问题？请编辑您的问题以包含此信息。由于结果文件名是从STDIN读取的，因此还请包括程序运行时指定的内容。请编辑您的问题。错误似乎很清楚，您正在尝试打开一个文件，该文件的状态为“elready exists”（elready exists，status=newwell）。编辑后，这是一个完全不同的错误。如果在Data:has9列之后显示的内容是整个文件，那么错误是因为您的代码需要一个带有整数的头行。我很清楚，你没有写这段代码，对fortran知之甚少或一无所知。有很多教程可以让你开始学习。