Fortran runtime error: Invalid valid number
I have the code below. It is supposed to read a binary file and create a custom format. (This code is part of the siesta code.) However, when I execute the code, I get the following error:
At line 127 of file grid2cube.f (unit = 5, file = 'stdin')
Fortran runtime error: Bad real number in item 0 of list input
The fortran compiler and flags that I have compiled in the main code:
FC = / usr / local / bin / mpif90 FFLAGS = -g -O2 FPPFLAGS = -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT LDFLAGS =
This code is also compiled with the same flag:
/ usr / local / bin / mpif90 -c -g -O2 grid2cube.f / usr / local / bin / mpif 90 -o grid2cube grid2cube.o
I also change "-O2" to "-O1" and "O0" and recompile everything. But the same mistake was made. Also, I am using mpich-3.0.4 and gfortran as base.
Please help me fix this error.
program grid2cube
implicit none
integer maxp, natmax, nskip
parameter (maxp = 12000000)
parameter (natmax = 1000)
integer ipt, isp, ix, iy, iz, i, ip, natoms, np,
. mesh(3), nspin, Ind, id(3), iix, iiy,
. iiz, ii, length, lb
integer is(natmax), izat(natmax)
character sysname*70, fnamein*75, fnameout(2)*75,
. fnamexv*75, paste*74, task*5, fform*12
double precision rho(maxp,2), rhot(maxp,2)
double precision cell(3,3), xat(natmax,3), cm(3), rt(3),
. delta(3), dr(3), residual
external paste, lb
c ---------------------------------------------------------------------------
read(*,*)
read(5,*) sysname
read(5,*) task
read(5,*) rt(1),rt(2),rt(3)
read(5,*) nskip
read(5,*) fform
fnamexv = paste(sysname,'.XV')
if (task .eq. 'rho') then
fnamein = paste(sysname,'.RHO')
else if (task .eq. 'drho') then
fnamein = paste(sysname,'.DRHO')
else if (task .eq. 'ldos') then
fnamein = paste(sysname,'.LDOS')
else if (task .eq. 'vt') then
fnamein = paste(sysname,'.VT')
else if (task .eq. 'vh') then
fnamein = paste(sysname,'.VH')
else if (task .eq. 'bader') then
fnamein = paste(sysname,'.BADER')
else
write(6,*) 'Wrong task'
write(6,*) 'Accepted values: rho, drho, ldos, vh, vt, bader'
write(6,*) '(in lower case!!!!)'
stop
endif
length = lb(fnamein)
write(6,*)
write(6,*) 'Reading grid data from file ',fnamein(1:length)
c read function from the 3D grid --------------------------------------------
open( unit=1, file=fnamein, form=fform, status='old' )
if (fform .eq. 'unformatted') then
read(1) cell
else if (fform .eq. 'formatted') then
do ix=1,3
read(1,*) (cell(iy,ix),iy=1,3)
enddo
else
stop 'ERROR: last input line must be formatted or unformatted'
endif
write(6,*)
write(6,*) 'Cell vectors'
write(6,*)
write(6,*) cell(1,1),cell(2,1),cell(3,1)
write(6,*) cell(1,2),cell(2,2),cell(3,2)
write(6,*) cell(1,3),cell(2,3),cell(3,3)
residual = 0.0d0
do ix=1,3
do iy=ix+1,3
residual = residual + cell(ix,iy)**2
enddo
enddo
if (residual .gt. 1.0d-6) then
write(6,*)
write(6,*) 'ERROR: this progam can only handle orthogonal cells'
write(6,*) ' with vectors pointing in the X, Y and Z directions'
stop
endif
if (fform .eq. 'unformatted') then
read(1) mesh, nspin
else
read(1,*) mesh, nspin
endif
write(6,*)
write(6,*) 'Grid mesh: ',mesh(1),'x',mesh(2),'x',mesh(3)
write(6,*)
write(6,*) 'nspin = ',nspin
write(6,*)
do ix=1,3
dr(ix)=cell(ix,ix)/mesh(ix)
enddo
np = mesh(1) * mesh(2) * mesh(3)
if (np .gt. maxp) stop 'grid2d: Parameter MAXP too small'
C read(1) ( (rho(ip,isp), ip = 1, np), isp = 1,nspin)
do isp=1,nspin
Ind=0
if (fform .eq. 'unformatted') then
do iz=1,mesh(3)
do iy=1,mesh(2)
read(1) (rho(Ind+ix,isp),ix=1,mesh(1))
Ind=Ind+mesh(1)
enddo
enddo
else
do iz=1,mesh(3)
do iy=1,mesh(2)
read(1,'(e15.6)') (rho(Ind+ix,isp),ix=1,mesh(1))
Ind=Ind+mesh(1)
enddo
enddo
endif
enddo
C translate cell
do ix=1,3
delta(ix) = rt(ix)/dr(ix)
id(ix) = delta(ix)
delta(ix) = rt(ix) - id(ix) * dr(ix)
enddo
do iz=1,mesh(3)
do iy=1,mesh(2)
do ix=1,mesh(1)
iix=ix+id(1)
iiy=iy+id(2)
iiz=iz+id(3)
if (iix .lt. 1) iix=iix+mesh(1)
if (iiy .lt. 1) iiy=iiy+mesh(2)
if (iiz .lt. 1) iiz=iiz+mesh(3)
if (iix .gt. mesh(1)) iix=iix-mesh(1)
if (iiy .gt. mesh(2)) iiy=iiy-mesh(2)
if (iiz .gt. mesh(3)) iiz=iiz-mesh(3)
if (iix .lt. 1) stop 'ix < 0'
if (iiy .lt. 1) stop 'iy < 0'
if (iiz .lt. 1) stop 'iz < 0'
if (iix .gt. mesh(1)) stop 'ix > cell'
if (iiy .gt. mesh(2)) stop 'iy > cell'
if (iiz .gt. mesh(3)) stop 'iz > cell'
i=ix+(iy-1)*mesh(1)+(iz-1)*mesh(1)*mesh(2)
ii=iix+(iiy-1)*mesh(1)+(iiz-1)*mesh(1)*mesh(2)
do isp=1,nspin
rhot(ii,isp)=rho(i,isp)
enddo
enddo
enddo
enddo
close(1)
open( unit=3, file=fnamexv, status='old', form='formatted')
read(3,*)
read(3,*)
read(3,*)
read(3,*) natoms
do i=1,natoms
read(3,*) is(i),izat(i),(xat(i,ix),ix=1,3)
enddo
do i=1,natoms
do ix=1,3
xat(i,ix)=xat(i,ix)+rt(ix)-delta(ix)
if (xat(i,ix) .lt. 0.0) xat(i,ix)=xat(i,ix)+cell(ix,ix)
if (xat(i,ix) .gt. cell(ix,ix))
. xat(i,ix)=xat(i,ix)-cell(ix,ix)
enddo
enddo
close(3)
if (nspin .eq. 1) then
fnameout(1) = paste(fnamein,'.cube')
else if (nspin .eq. 2) then
fnameout(1) = paste(fnamein,'.UP.cube')
fnameout(2) = paste(fnamein,'.DN.cube')
else
stop 'nspin must be either 1 or 2'
endif
do isp=1,nspin
length = lb(fnameout(isp))
write(6,*) 'Writing CUBE file ',fnameout(isp)(1:length)
C open( unit=2, file=fnameout(isp), status='new', form='formatted')
open( unit=2, file=fnameout(isp), form='formatted')
length = lb(fnameout(isp))
write(2,*) fnameout(isp)(1:length)
write(2,*) fnameout(isp)(1:length)
write(2,'(i5,4f12.6)') natoms, 0.0,0.0,0.0
do ix=1,3
ii = mesh(ix)/nskip
if (ii*nskip .ne. mesh(ix)) ii = ii+1
write(2,'(i5,4f12.6)')
. ii,(cell(ix,iy)/ii,iy=1,3)
enddo
do i=1,natoms
write(2,'(i5,4f12.6)') izat(i),0.0,(xat(i,ix),ix=1,3)
enddo
do ix=1,mesh(1),nskip
do iy=1,mesh(2),nskip
write(2,'(6e13.5)')
. (rhot(ix+(iy-1)*mesh(1)+(iz-1)*mesh(1)*mesh(2),isp),
. iz=1,mesh(3),nskip)
enddo
enddo
close(2)
enddo
write(6,*)
end
CHARACTER*(*) FUNCTION PASTE( STR1, STR2 )
C CONCATENATES THE STRINGS STR1 AND STR2 REMOVING BLANKS IN BETWEEN
C Writen by Jose M. Soler
CHARACTER*(*) STR1, STR2
DO 10 L = LEN( STR1 ), 1, -1
IF (STR1(L:L) .NE. ' ') GOTO 20
10 CONTINUE
20 PASTE = STR1(1:L)//STR2
END
INTEGER FUNCTION LB ( STR1 )
C RETURNS THE SIZE IF STRING STR1 WITH BLANKS REMOVED
C Writen by P. Ordejon from Soler paste.f
CHARACTER*(*) STR1
DO 10 L = LEN( STR1 ), 1, -1
IF (STR1(L:L) .NE. ' ') GOTO 20
10 CONTINUE
20 LB = L
END
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Error line statement:
read(5,*) rt(1),rt(2),rt(3)
This is a list-oriented text reading. As you pointed out in the comment, you are trying to read binary (unformatted) data. It won't work. The above statement expects formatted data - it is text with human readable numbers.
Also the pre-wired block 5 is the standard input. It shouldn't work for unformatted data if you read formatted from it first (with read(5,*) sysname
).
Side note: number 5 for stdin is not standardized, but in practice it's a pretty safe assumption. But I would use * instead of 5 anyway.
Reply to comment:
(*,*)
also can't work. Typically, whenever you provide a format that is the second argument in parentheses for reading or writing, you format the i / o. It doesn't matter if the format is * or something else. Therefore, you cannot read unformatted data. You should open the file for unformatted reading form=unformatted
with whatever you can, access
and read it with:
read(file_unit_number) rt(1),rt(2),rt(3)
If you cannot read the numbers in the data file as text, then you cannot use formatted reading.
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