Hi Forum users
I have a velocity autocorrelation code which was made to read a three component velocity vectors and I have modified to read a 9 component stress tensor data. I can compile it successfully but when I try to run it and compute a stress correlation function I get an error: i.e. segmentation fault. I have also included the type of data formate the code was initially meant to correlate.
Thanks in advance for the help.
[C PROGRAM TCORR
COMMON / BLOCK1 / STORA, STORB, STORC, STORD,STORE,STORF,STORG,
& STORH, STORI
C COMMON / BLOCK2/STORB
COMMON / BLOCK2 / PA, PB, PC, PD, PE, PF, PG, PH , PI
c COMMON / BLOCK4/ VB
COMMON / BLOCK3 / PACF, ANORM
C *******************************************************************
C ** CALCULATION OF TIME CORRELATION FUNCTIONS. **
C ** **
C ** THIS PROGRAM ANALYZES DATA TO CALCULATE A TIME CORRELATION **
C ** FUNCTION IN ONE SWEEP (LOW MEMORY REQUIREMENT). IN THIS **
C ** EXAMPLE THE VELOCITY AUTO-CORRELATION FUNCTION IS CALCULATED. **
C ** **
C ** PRINCIPAL VARIABLES: **
C ** **
C ** INTEGER N NUMBER OF ATOMS
C ** INTEGER NSTEP NUMBER OF STEPS ON THE TAPE
C ** INTEGER IOR INTERVAL FOR TIME ORIGINS
C ** INTEGER NT CORRELATION LENGTH, INCLUDING T=0
C ** INTEGER NTIMOR NUMBER OF TIME ORIGINS
C ** INTEGER NLABEL LABEL FOR STEP (1,2,3...NSTEP)
C ** REAL VX(N),VY(N),VZ(N) VELOCITIES
C ** REAL VACF(NT) THE CORRELATION FUNCTION
C ** NSTEP AND NT SHOULD BE MULTIPLES OF IOR.
C ** REAL PA,PB,PC = Pxx,Pxy,Pxz STRESSES
C ** REAL PD,PE,PF = Pyx,Pyy,Pyz STRESSES
C ** REAL PG,PH,PI = Pzx,Pzy,Pzz STRESSES
C ** ROUTINES REFERENCED:
C ** **
C ** SUBROUTINE STORE (J1)
C ROUTINE TO STORE THE DATA FOR CORRELATION **
C SUBROUTINE CORR ( J1, J2, IT )
C ROUTINE TO CORRELATE THE STORED TIME ORIGINS **
C USAGE: **
C ** **
C DATA IN FILE DFILE ON FORTRAN UNIT DUNIT. **
C RESULTS IN FILE RFILE ON FORTRAN UNIT RUNIT. **
C *******************************************************************
INTEGER N, NSTEP, IOR, NT, NDIM, DUNIT, RUNIT, NTIMOR
INTEGER FULLUP
PARAMETER ( N = 2377, NSTEP = 8, IOR = 2, 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),
& 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 * 30
CHARACTER RFILE * 30
C *******************************************************************
WRITE(*,'('' **** PROGRAM TCORR **** '')')
WRITE(*,'('' CALCULATION OF TIME CORRELATION FUNCTIONS '')')
C ** READ IN FILE NAMES **
WRITE(*,'('' ENTER DATA FILE NAME '')')
READ (*,'(A)') DFILE
WRITE (*,'('' ENTER RESULTS FILE NAME '')')
READ (*,'(A)') RFILE
C ** INITIALIZE COUNTERS **
NINCOR = FULLUP
JA = 1
IA = 1
IB = 1
C ** ZERO ARRAYS **
DO 5 I = 1, NT
PACF(I) = 0.0
ANORM(I) = 0.0
write(*,*) PACF(I)
5 CONTINUE
C ** OPEN DATA FILE AND RESULTS FILE **
OPEN ( UNIT = 13, FILE = DFILE, STATUS = 'OLD',
: FORM = 'FORMATTED')
OPEN ( UNIT = RUNIT, FILE = RFILE, STATUS = 'NEW' )
C ** CALCULATION BEGINS **
DO 40 L = 1, NTIMOR
JA = JA + 1
S(L) = JA - 1
READ (13, '(A5,I4)') DUMMY, NLABEL
DO 7 R = 1, N
c READ (DUNIT,'(1X,F17.14,8(13X,F17.14))')PA(R),PB(R),PC(R),PD(R),
c & PE(R),PF(R),PG(R),PH(R),PI(R)
READ(13,'(E13.6,8(2X,E13.6))')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)
C ** STORE STEP AS A TIME ORIGIN **
CALL STOREE ( JA )
C ** 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
C ** READ IN DATA BETWEEN TIME ORIGINS. THIS CAN **
C ** BE CONVENIENTLY STORED IN ELEMENT 1 OF THE **
C ** ARRAYS STORX ETC. AND CAN THEN BEN CORRELATED **
C ** WITH THE TIME ORIGINS. **
DO 30 K = 1, IOR - 1
READ (13, '(A5,I4)') DUMMY, NLABEL
DO 15 R = 1, N
c READ (DUNIT,'(1X,F17.14,8(13X,F17.14))')PA(R),PB(R),PC(R),PD(R),
c & PE(R),PF(R),PG(R),PH(R),PI(R)
READ(13,'(E13.6,8(2X,E13.6))')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 )
C ** 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, '('' VELOCITY ACF '')')
WRITE ( RUNIT, '(I6,E15.6)') ( I, PACF(I), I = 1, NT )
CLOSE ( RUNIT )
STOP
END
SUBROUTINE STOREE ( J1 )
c COMMON/ BLOCK1 / STORX, STORY, STORZ, STORA, STORB
COMMON / BLOCK1 / STORA, STORB, STORC, STORD,STORE,STORF,STORG,
& STORH,STORI
c COMMON/BLOCK2/STORB
COMMON/ BLOCK2 / PA, PB, PC, PD, PE, PF, PG, PH, PI
C *******************************************************************
C ** SUBROUTINE TO STORE TIME ORIGINS **
C *******************************************************************
INTEGER J1
INTEGER N, NT, IOR, NDIM
PARAMETER ( N = 2377, NT = 8, IOR =8 )
PARAMETER ( NDIM = NT / IOR + 1 )
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),
& 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
c COMMON/ BLOCK1 / STORX, STORY, STORZ,STORA
COMMON/ BLOCK3 / PACF, ANORM
C *******************************************************************
C ** SUBROUTINE TO CORRELATE TIME ORIGINS **
C *******************************************************************
INTEGER J1, J2, IT
INTEGER N, NT, IOR, NDIM
PARAMETER ( N = 2377, NT = 8, IOR = 8 )
PARAMETER ( NDIM = NT / IOR + 1 )
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),
& STORI(NDIM,N)
c REAL STORX(NDIM,N), STORY(NDIM,N), STORZ(NDIM,N),STORA(NDIM,N),
c & STORB(NDIM,N)
REAL PACF(NT), ANORM(NT)
INTEGER I
C ********************************************************************
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
c WRITE (*,*) 'Heat correlation function generated.'
c WRITE(*,*) jijj
c volume = boxx*boxy*boxz
c lambda = 1.6022D6*jijj*tstep/3.0D0/kb/volume/temp/temp ! W/m-K
c jjlambda = 1.6022D6*jjtotal*tstep/3.0D0/kb/volume/temp/temp
c WRITE(*,*) 'thermal conductivity', lambda
c OPEN (UNIT=11,FILE=flambda,STATUS='unknown')
c WRITE(11,*) 'temperature =', temp, 'K'
c WRITE(11,*) 'thermal conductivity =', lambda, 'W/m-K'
c WRITE(11,*) 'K(w) =', jjlambda, 'W/m-K'
c WRITE(11,*) 'Alpha =', alpha
c DO i=1, mavg
c WRITE (11, *) i, Stresscorr(i)
c ENDDO
]
Data to be correlated:
[-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
-1.617491E+00 4.003700E+00 1.378316E+00 4.003700E+00 -1.665934E+00 1.498592E-01 1.378316E+00 1.498592E-01 -1.206797E+00
5.260921E-01 1.651686E+00 -2.646774E-01 1.651686E+00 -1.762373E-01 -9.632670E-02 -2.646774E-01 -9.632670E-02 1.977057E+00
9.813598E-01 1.625447E+00 2.023088E+00 1.625447E+00 2.490276E+00 -2.670705E-01 2.023088E+00 -2.670705E-01 -1.870441E+00
-5.655597E+00 1.939740E+00 2.297268E+00 1.939740E+00 -8.480003E-02 -3.918615E+00 2.297268E+00 -3.918615E+00 -3.121072E+00
-7.801742E-01 1.287923E+00 -4.939918E-01 1.287923E+00 -2.809879E-02 -2.932175E+00 -4.939918E-01 -2.932175E+00 -4.770079E+00
2.002557E-01 8.336137E-01 -1.590110E-01 8.336137E-01 2.130667E+00 5.596286E-01 -1.590110E-01 5.596286E-01 -1.750873E-01
-3.372541E+00 4.301007E-01 1.537803E+00 4.301007E-01 5.802335E+00 -1.827391E+00 1.537803E+00 -1.827391E+00 -1.537462E+00
-4.435659E+00 2.030894E+00 1.370509E+00 2.030894E+00 1.393425E-01 -1.055499E+00 1.370509E+00 -1.055499E+00 1.771206E+00
2.098158E+00 2.583661E+00 8.791438E-01 2.583661E+00 9.032831E-01 -2.215565E+00 8.791438E-01 -2.215565E+00 2.043297E+00
-1.698410E+00 4.167409E+00 2.647075E-01 4.167409E+00 4.222395E+00 -3.055763E+00 2.647075E-01 -3.055763E+00 -1.391421E+00
-8.409078E-01 -4.928208E-01 1.081605E+00 -4.928208E-01 3.172158E+00 -9.652794E-01 1.081605E+00 -9.652794E-01 5.858850E+00
1.772945E+00 1.884536E+00 -1.227665E-02 1.884536E+00 4.133279E+00 -1.560894E+00 -1.227665E-02 -1.560894E+00 -2.180136E+00
1.374663E+00 -2.563897E-01 -3.531044E-01 -2.563897E-01 9.444892E-01 -1.131695E+00 -3.531044E-01 -1.131695E+00 8.410043E-02
-1.628314E+00 -2.282178E+00 -7.082837E-02 -2.282178E+00 4.717011E+00 -3.167291E+00 -7.082837E-02 -3.167291E+00 1.405460E-01
3.256577E+00 8.701485E-02 -3.349064E-01 8.701485E-02 2.750965E+00 -4.284773E+00 -3.349064E-01 -4.284773E+00 3.778049E+00
-2.295949E+00 3.331942E+00 1.116254E+00 3.331942E+00 3.989839E+00 -1.459957E+00 1.116254E+00 -1.459957E+00 4.521983E-02
-1.151068E+00 -7.641443E-01 -4.241038E-01 -7.641443E-01 4.304514E+00 -1.267603E+00 -4.241038E-01 -1.267603E+00 8.671564E-01
-4.160283E+00 -1.259369E+00 1.650666E+00 -1.259369E+00 3.044282E+00 -2.418003E+00 1.650666E+00 -2.418003E+00 -2.627127E+00
-1.179937E+00 2.183129E+00 -1.119143E+00 2.183129E+00 5.206284E+00 -2.993333E+00 -1.119143E+00 -2.993333E+00 -3.183130E+00
-2.359512E+00 2.115881E+00 -1.301282E+00 2.115881E+00 3.847385E+00 -2.485009E+00 -1.301282E+00 -2.485009E+00 -9.906069E-01
-2.942584E+00 -5.313706E-01 1.851732E+00 -5.313706E-01 2.745075E+00 -1.914543E+00 1.851732E+00 -1.914543E+00 -1.403970E+00
-2.509056E+00 5.086551E+00 1.357141E+00 5.086551E+00 9.473148E-01 3.850056E-01 1.357141E+00 3.850056E-01 -1.579436E+00
1.198187E+00 3.245621E+00 -2.229760E-01 3.245621E+00 3.240415E+00 -7.487642E-01 -2.229760E-01 -7.487642E-01 -2.924478E+00
-1.763899E+00 2.164231E+00 -2.238102E-01 2.164231E+00 -1.612804E-02 -3.096042E+00 -2.238102E-01 -3.096042E+00 -1.820712E-01
-3.938288E+00 3.098645E+00 3.011002E-01 3.098645E+00 -2.056060E-01 -1.559567E+00 3.011002E-01 -1.559567E+00 -5.216910E+00
1.881795E+00 2.064431E+00 -1.351383E+00 2.064431E+00 -6.196107E-01 3.174056E-01 -1.351383E+00 3.174056E-01 -4.749969E+00
7.554922E-01 -4.930462E-01 -4.422200E-01 -4.930462E-01 3.097861E+00 -1.423850E+00 -4.422200E-01 -1.423850E+00 1.193429E+00
4.097399E+00 3.325380E+00 2.185304E+00 3.325380E+00 5.476314E+00 -3.174047E+00 2.185304E+00 -3.174047E+00 4.524541E-01
4.713058E+00 2.001507E+00 -5.754228E-02 2.001507E+00 2.435407E+00 -3.021226E+00 -5.754228E-02 -3.021226E+00 -2.799014E+00
-1.387675E+00 2.667730E+00 -2.474171E+00 2.667730E+00 2.841834E-01 -2.263969E+00 -2.474171E+00 -2.263969E+00 -1.028611E+00
-3.922209E+00 1.807460E+00 1.554053E+00 1.807460E+00 -3.018901E-01 -6.290610E-03 1.554053E+00 -6.290610E-03 -3.248800E+00
-1.275801E+00 2.586185E+00 -8.895243E-01 2.586185E+00 8.289141E-01 1.440164E-01 -8.895243E-01 1.440164E-01 -1.631305E+00
-1.328747E+00 6.960144E-01 5.915400E-01 6.960144E-01 -3.436989E-01 -1.944991E+00 5.915400E-01 -1.944991E+00 -4.877576E+00
-2.513021E-01 -3.268129E-01 -7.598127E-01 -3.268129E-01 5.070325E-01 -1.341081E+00 -7.598127E-01 -1.341081E+00 -4.646713E-01
-4.539860E+00 1.365702E+00 -1.066158E+00 1.365702E+00 5.711233E-01 -1.426151E+00 -1.066158E+00 -1.426151E+00 -3.094526E-01
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