LinuxQuestions.org
Download your favorite Linux distribution at LQ ISO.
Go Back   LinuxQuestions.org > Forums > Linux Forums > Linux - Software
User Name
Password
Linux - Software This forum is for Software issues.
Having a problem installing a new program? Want to know which application is best for the job? Post your question in this forum.

Notices


Reply
  Search this Thread
Old 05-02-2009, 06:29 AM   #1
saray
LQ Newbie
 
Registered: May 2009
Posts: 17

Rep: Reputation: 0
gfortran runtime error


Hi,

I have compiled the following file with gfortran successfully. But When I want to execute this file I receive the following error:

At line 242 of file fmpdos.f
Fortran runtime error: Bad integer for item 1 in list input

How could I solve this problem which is mainly due to the compiler. the line 242 is: read (string(lquote+1:rquote-1),*) iquoted

And the file is as follows:

C program fmPDOS
C
C extracts data from PDOS file of SIESTA,
C taking care of flexible format in index, atom_index, etc. fields
C Andrei Postnikov, University Paul Verlaine - Metz
C Apr 2007
C postnikov@univ-metz.fr
C
implicit none
integer ii1,io1
parameter (ii1=11,io1=12)
integer nt,nmax,i0,ispin,nspin,norbs,it,nene,is,idos,l,lref,
. m,mode,mref,z,atind,n,nref,indref,index,nline,
. iquoted,iparsed
parameter (nmax=10000)
double precision ene(nmax),dos(nmax,4),dos1(4)
character inpfil*60,outfil*60,string*80,llabel*80,rlabel*80,
. species*6,squoted*6,chlab*6,owrite*1,s1*1
logical filexist,redos
external iquoted,squoted,iparsed

do it=1,nmax
do is=1,2
dos(it,is)=0.d0
enddo
enddo

C --- open input and outpute files: ----------------------
write (6,*) ' Input file name (PDOS):'
read (5,*) inpfil
inquire (file=trim(inpfil), exist=filexist)
if (filexist) then
open (ii1,file=trim(inpfil),status='old',form='formatted')
else
write (6,*) ' File does not exist!'
stop
endif

write (6,*) ' Output file name :'
read (5,*) outfil
inquire (file=trim(outfil), exist=filexist)
if (filexist) then
write (6,*) ' File ',trim(outfil),' exists. Overwrite? (Y/N)'
read (5,*) owrite
if (owrite.eq.'Y'.or.owrite.eq.'y') then
open (io1,file=trim(outfil),form='formatted',status='REPLACE')
else
write (6,*) ' Then rename is first. Bye...'
stop
endif
else
open (io1,file=trim(outfil),form='formatted',status='NEW')
endif

C --- select projected DOS which are needed: -------------
100 continue
write (6,*) ' Extract data for atom index',
. ' (enter atom NUMBER, or 0 to select all),'
write (6,*) ' or for all atoms of given species',
. ' (enter its chemical LABEL):'
read (5,*) string
C check first character of string, whether it is decimal
i0 = ichar(string(1:1))
if (i0.ge.48.and.i0.le.57) then
C 1st character passed is a number;
C assume the whole string is atom number
mode = 1
read (string,*,err=401) indref
write (io1,301)indref
elseif ((i0.ge.65.and.i0.le.90).or.(i0.ge.97.and.i0.le.122)) then
C 1st character passed is a character [A-Z,a-z];
C assume the whole string is atom label
mode = 2
read (string,*,err=402) species
write (io1,302) trim(species)
else
C 1st character is a special symbol; presumably an error
write (6,306) i0
goto 100
endif

write (6,*) ' Extract data for n= ... (0 for all n ):'
read (5,*) nref
if (nref.ne.0) then
write (6,*) ' Extract data for l= ... (-1 for all l ):'
read (5,*) lref
if (lref.ne.-1) then
write (6,*) ' Extract data for m= ... (9 for all m ):'
read (5,*) mref
else
mref=9
endif
else
lref=-1
mref=9
endif

redos = .false.
nene=0
nline = 0

C --- line by line read and analyze PDOS file: -----------
11 continue
nline = nline+1
read (ii1,'(a80)',err=201,end=202) string
if (string(1:6).eq.'<pdos>') goto 11
if (string(1:7).eq.'<nspin>') then
llabel = '<nspin>'
rlabel = '</nspin>'
nspin = iparsed(string,llabel,rlabel)
if (nspin.eq.8) then
write (6,*) ' nspin=8 changed to nspin=4'
nspin=4
endif
goto 11
elseif (string(1:11).eq.'<norbitals>') then
llabel = '<norbitals>'
rlabel = '</norbitals>'
norbs = iparsed(string,llabel,rlabel)
goto 11
elseif (string(1:8).eq.'<energy_') then ! list of energies opens:
nene=0
goto 11
elseif (string(1:8).eq.' ') then ! must be an energy line:
! read energy values
nene=nene+1
read (string,*) ene(nene)
goto 11
elseif (string(1:16).eq.'</energy_values>') then ! list of energies closes
nt=nene
C write (6,*) nt,' energy values found:'
C do it=1,nt
C write(6,203) it,ene(it)
C 203 format(i5, f12.6)
C enddo
if (nt.gt.nmax) then
write(6,*)' nt=',nt,' > nmax=',nmax
stop
endif
goto 11

elseif (string(1:8).eq.'<orbital') then ! new orbital follows:
goto 11
elseif (string(2:7).eq.'index=') then ! orbital index line:
index = iquoted(string,nline)
goto 11
elseif (string(2:12).eq.'atom_index=') then ! atom index line:
atind = iquoted(string,nline)
if (mode.eq.1.and.(atind.eq.indref.or.indref.eq.0)) redos=.true.
goto 11
elseif (string(2:9).eq.'species=') then ! atom species line:
chlab = squoted(string,nline)
if (mode.eq.2.and.(trim(chlab).eq.trim(species))) redos=.true.
goto 11
elseif (string(2:10).eq.'position=') then ! atom position line:
goto 11
elseif (string(2:3).eq.'n=') then ! n-value:
n = iquoted(string,nline)
if (nref.ne.0.and.n.ne.nref) redos=.false.
goto 11
elseif (string(2:3).eq.'l=') then ! l-value:
l = iquoted(string,nline)
if (lref.ne.-1.and.l.ne.lref) redos=.false.
goto 11
elseif (string(2:3).eq.'m=') then ! m-value:
m = iquoted(string,nline)
if (mref.ne.9.and.m.ne.mref) redos=.false.
goto 11
elseif (string(2:3).eq.'z=') then ! z-value:
z = iquoted(string,nline)
read (ii1,'(a1)') s1 ! read in an extra line (closing > )
goto 11
elseif (string(1:6).eq.'<data>') then ! list of PDOS follows:
if (redos) write (io1,303) atind,n,l,m,z
do it=1,nt
read (ii1,*) (dos1(ispin),ispin=1,nspin)
if (redos) then
do ispin=1,nspin
dos(it,ispin)=dos(it,ispin)+dos1(ispin)
enddo
endif
enddo
redos=.false.
goto 11
elseif (string(1:7).eq.'</data>') then ! list of PDOS closes:
goto 11
elseif (string(1:10).eq.'</orbital>') then ! orbital ends:
goto 11
elseif (string(1:7).eq.'</pdos>') then ! regular end
goto 203
else
write(6,*) ' Unknown identifier in PDOS file, line ',nline
write(6,*) string
stop
endif

203 continue
close (ii1)

C --- write down accumulated DOS values: -----------------
write (io1,304)
do it=1,nt
write (io1,305) ene(it),(dos(it,ispin),ispin=1,nspin)
enddo
close (io1)
stop

201 continue
write(6,*) 'Error reading PDOS file, line ',nline
stop
202 continue
write(6,*) 'Unexpected end of PDOS file, line ',nline
stop
401 write (6,*) ' Error reading ',trim(string),' as numeric'
goto 100
402 write (6,*) ' Error reading ',trim(string),' as string'
goto 100
301 format('#',/,'# partial DOS for atom index ',i5,/,'#')
302 format('#',/,'# partial DOS for atom species: ',(a),/,'#')
303 format('# Add data for atom_index =',i4,', n,l,m,z=',4i3)
304 format('#',/,'# Energy',10x,'spin 1',8x,'spin2',/,'#')
305 format(f13.7,4f15.8)
306 format(' Illegal first character (ASCII =',i4,').',/
. ' Atom number must start from [0-9],',
. ' atom label - from [A-Z,a-z]. Try again...')
end
C
C ......................................................................
C
integer function iquoted(string,nline)
C
C returns integer value contained in string between two delimiters
C
implicit none
integer lquote,rquote,nline
character*80 string
character*1 delim
data delim /'"'/
lquote = scan(string,delim)
rquote = scan(string,delim,back=.true.)
if (lquote.lt.rquote) then
read (string(lquote+1:rquote-1),*) iquoted
else
write (6,*) ' Error locating quotes in line ',nline
write (6,*) ' lquote, rquote =',lquote, rquote
write (6,*) string
stop
endif
return
end
C
C ......................................................................
C
character*6 function squoted(string,nline)
C
C returns substring contained in string between two delimiters
C
implicit none
integer lquote,rquote,nline
character*80 string
character*1 delim
data delim /'"'/
lquote = scan(string,delim)
rquote = scan(string,delim,back=.true.)
if (lquote.lt.rquote) then
read (string(lquote+1:rquote-1),*) squoted
else
write (6,*) ' Error locating quotes in line ',nline
write (6,*) ' lquote, rquote =',lquote, rquote
write (6,*) string
stop
endif
return
end
C
C ......................................................................
C
integer function iparsed(string,llabel,rlabel)
C
C reads in an integer value from the field of string 'string'
C which is situated between two substrings 'llabel' and 'rlabel'.
implicit none
integer first,last
character*80 string
character*80 llabel,rlabel

C --- position in 'string' just after appearance of substring 'llabel'
first = scan(string,llabel(1:len_trim(llabel))) +
+ len_trim(llabel)
C --- position in 'string' just before the appearance of substring 'rlabel'
last = scan(string,rlabel(1:len_trim(rlabel)),back=.true.) -
- len_trim(rlabel)
if (first.le.last) then
read (string(first:last),*,err=801) iparsed
return
else
write (6,*) ' Fail to locate integer field in the string :'
write (6,*) string
write (6,*) ' first, last =',first,last
stop
endif
801 write (6,*) ' Fail to read integer number from positions ',
. first,' through ',last,' of the string :'
write (6,*) string
stop
end
 
Old 05-02-2009, 10:56 AM   #2
colucix
LQ Guru
 
Registered: Sep 2003
Location: Bologna
Distribution: CentOS 6.5 OpenSuSE 12.3
Posts: 10,509

Rep: Reputation: 1981Reputation: 1981Reputation: 1981Reputation: 1981Reputation: 1981Reputation: 1981Reputation: 1981Reputation: 1981Reputation: 1981Reputation: 1981Reputation: 1981
Code:
      write (6,*) ' Extract data for atom index',
     .    ' (enter atom NUMBER, or 0 to select all),'
      write (6,*) ' or for all atoms of given species',
     .    ' (enter its chemical LABEL):'
      read (5,*) string
The problem arises when the input string does not contain only numbers. Try to input an atom number instead of the chemical label (if possible) and the error should be avoided. Or check the logic of the code and try to discover why when you enter a label, it calls the function "iquoted" which tries to convert the string to an integer (line 242). I think it isn't a compilation problem: it is the logic that is wrong. Maybe just a little bug somewhere. Good luck!
 
  


Reply


Thread Tools Search this Thread
Search this Thread:

Advanced Search

Posting Rules
You may not post new threads
You may not post replies
You may not post attachments
You may not edit your posts

BB code is On
Smilies are On
[IMG] code is Off
HTML code is Off



Similar Threads
Thread Thread Starter Forum Replies Last Post
Fortran runtime error mkrems Programming 3 06-24-2008 03:42 PM
Gfortran compile error aukuntin Linux From Scratch 2 01-28-2007 08:08 PM
C++ Runtime Error, Need Some Help Please. InvisibleSniper Programming 3 10-10-2005 09:26 PM
Runtime error with TeamSpeak uberuser Linux - Software 2 06-01-2005 09:17 AM
kylix runtime error strtica Linux - Software 0 08-02-2003 06:29 PM

LinuxQuestions.org > Forums > Linux Forums > Linux - Software

All times are GMT -5. The time now is 07:45 PM.

Main Menu
Advertisement
My LQ
Write for LQ
LinuxQuestions.org is looking for people interested in writing Editorials, Articles, Reviews, and more. If you'd like to contribute content, let us know.
Main Menu
Syndicate
RSS1  Latest Threads
RSS1  LQ News
Twitter: @linuxquestions
Open Source Consulting | Domain Registration