我正在尝试运行压力自相关函数代码来计算应力自相关函数，然后从那里我想用Green -Kubo方程计算粘度。现在我的Fortran代码没有读出我的压力数据来计算压力auot-correlarion函数。有人可以帮我这个。我附上了我想要关联的代码和数据。希望你早日来到这里。
这是错误
./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
代码及以下是输入数据：
! 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
数据：有9列
-9.568336E+00 -1.615161E+00 1.042644E+00 -1.615161E+00 -1.131916E+01 -6.979813E-01 1.042644E+00 -6.979813E-01 -1.182917E+01
-4.765572E-01 9.005122E-01 -2.282920E+00 9.005122E-01 -3.827857E+00 -3.206736E+00 -2.282920E+00 -3.206736E+00 -6.252462E+00
-1.012710E+01 4.672368E-01 8.791873E-02 4.672368E-01 -4.680832E+00 -5.271814E-01 8.791873E-02 -5.271814E-01 -1.898345E-01
-7.699012E+00 -9.906154E-01 7.450304E-01 -9.906154E-01 -1.061230E+00 -3.546956E+00 7.450304E-01 -3.546956E+00 -6.843898E+00
-3.544260E+00 4.254020E+00 -1.963602E+00 4.254020E+00 3.740858E+00 -4.587760E+00 -1.963602E+00 -4.587760E+00 -6.776258E+00
1.755595E-01 -9.625855E-01 -2.395960E+00 -9.625855E-01 -1.701399E+00 -8.483695E-01 -2.395960E+00 -8.483695E-01 -4.165223E+00
-3.244186E+00 5.540608E+00 -4.951768E-01 5.540608E+00 3.068601E+00 -1.613010E-01 -4.951768E-01 -1.613010E-01 -5.641277E+00
-8.985849E+00 1.870244E+00 -2.295795E-01 1.870244E+00 -4.635924E+00 -4.787461E+00 -2.295795E-01 -4.787461E+00 -3.014272E+00
-1.651073E-01 -6.326584E-01 -3.028051E+00 -6.326584E-01 -2.621833E+00 -2.640439E+00 -3.028051E+00 -2.640439E+00 1.668877E+00
1.250349E+00 3.054784E+00 -2.898975E+00 3.054784E+00 8.419503E-01 9.620184E-01 -2.898975E+00 9.620184E-01 1.479256E+00
-7.796195E-01 1.942983E+00 -2.736569E+00 1.942983E+00 6.073043E+00 -2.520281E+00 -2.736569E+00 -2.520281E+00 -9.600832E-01
4.697066E-01 3.138124E+00 -1.092573E+00 3.138124E+00 -2.099285E+00 -1.581031E+00 -1.092573E+00 -1.581031E+00 -6.285002E-01
3.017532E-01 -9.701574E-02 1.611936E+00 -9.701574E-02 -1.762075E+00 -3.401961E+00 1.611936E+00 -3.401961E+00 -6.889746E-01
1.177410E-01 5.090611E-01 1.452691E-01 5.090611E-01 5.695570E+00 -3.573245E+00 1.452691E-01 -3.573245E+00 -1.099615E+00
-5.180126E+00 -1.876409E-01 -2.067182E+00 -1.876409E-01 1.611177E+00 5.458450E-01 -2.067182E+00 5.458450E-01 1.026071E+00
1.477567E+00 1.598949E+00 -1.577546E+00 1.598949E+00 3.933810E+00 -2.698132E+00 -1.577546E+00 -2.698132E+00 3.485029E+00
-2.533324E+00 1.753033E+00 1.425241E-01 1.753033E+00 2.406501E+00 -1.147217E+00 1.425241E-01 -1.147217E+00 3.065603E-01
-2.360274E+00 1.312721E+00 -3.711419E-01 1.312721E+00 2.556935E+00 3.152605E-01 -3.711419E-01 3.152605E-01 3.378170E+00
-1.698217E+00 1.105760E+00 3.780822E-01 1.105760E+00 2.736574E+00 7.920578E-01 3.780822E-01 7.920578E-01 -6.596856E-01
-5.099544E+00 1.647542E-01 -1.036544E+00 1.647542E-01 3.845429E+00 -1.034068E+00 -1.036544E+00 -1.034068E+00 -3.152053E+00
-2.686567E+00 1.335786E+00 -1.889911E-01 1.335786E+00 9.755267E-01 9.322043E-01 -1.889911E-01 9.322043E-01 3.229615E-01
1.542994E-01 3.104663E+00 -1.634353E-01 3.104663E+00 4.090105E+00 -1.128244E+00 -1.634353E-01 -1.128244E+00 -2.909383E-01
-4.235419E-01 1.554157E+00 3.475430E+00 1.554157E+00 4.701173E+00 -1.789414E+00 3.475430E+00 -1.789414E+00 1.517218E+00
-8.054924E-01 -1.167935E+00 -1.123460E+00 -1.167935E+00 1.169303E+00 -2.171076E+00 -1.123460E+00 -2.171076E+00 -5.636150E+00