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I modified lmp2cfg.f file to eliminate suppression of 

helpful I/O error messages. I also added some info to
the README.txt file explaining these messages.



git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@168 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2006-11-22 22:45:59 +00:00
parent 7f30601890
commit ca3dfbd217
2 changed files with 26 additions and 9 deletions
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21
tools/lmp2cfg/README.txt
View File

@ -61,6 +61,27 @@ You should get several .cfg files. For reading into AtomEye and making
movies see the AtomEye homepage. movies see the AtomEye homepage.
If you get an error like:
open: 'new' file exists
apparent state: unit 21 named 00001.cfg
lately writing sequential formatted external IO
Abort
you need to first remove old copies of the cfg files.
If you get an error like:
open: No such file or directory
apparent state: unit 9 named dump.atom
last format: list io
lately reading direct formatted external IO
Abort
you need to check that the name of the dump file matches the name
in the input file, and that you enclosed it in single quotes.

14
tools/lmp2cfg/lmp2cfg.f
View File

@ -44,7 +44,7 @@ c write(*,*) fftype(i)
c-------Lammps output file is 9, reads in lmps header-------------- c-------Lammps output file is 9, reads in lmps header--------------
name=inhist(1:4) name=inhist(1:4)
open(9,file=inhist,status='old',form='formatted',err=999) open(9,file=inhist,status='old',form='formatted')
c open(2,status='new',form='formatted') c open(2,status='new',form='formatted')
@ -110,12 +110,12 @@ c write(*,*)ciframe
write(snapshot,'(i5.5,a4)')iframe,ciframe write(snapshot,'(i5.5,a4)')iframe,ciframe
c write(*,*)snapshot c write(*,*)snapshot
open(unit=iframe+20,file=snapshot,status='new', open(unit=iframe+20,file=snapshot,status='new',
* form='formatted',err=999) * form='formatted')
write((iframe+20),'(a22,i7)')'Number of particles = ',natom write((iframe+20),'(a22,i7)')'Number of particles = ',natom
write((iframe+20),'(a1)')'#' write((iframe+20),'(a1)')'#'
write((iframe+20),*) write((iframe+20),*)
write((iframe+20),'(a16)')'A = 1.5 Angstrom' write((iframe+20),'(a16)')'A = 1.0 Angstrom'
write((iframe+20),'(a1)')'#' write((iframe+20),'(a1)')'#'
write((iframe+20),*) write((iframe+20),*)
write((iframe+20),435)'H0(1,1) = ',xcell,' A' write((iframe+20),435)'H0(1,1) = ',xcell,' A'
@ -175,11 +175,7 @@ c---445 is the format for writing atom data to .cfg file------------
go to 9999 go to 9999
999 continue 999 continue
close(9) close(9)
end
200 continue
stop
end