diff --git a/tools/lmp2cfg/README.txt b/tools/lmp2cfg/README.txt index cada1be986..b9ecd4af42 100755 --- a/tools/lmp2cfg/README.txt +++ b/tools/lmp2cfg/README.txt @@ -61,6 +61,27 @@ You should get several .cfg files. For reading into AtomEye and making 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. + + diff --git a/tools/lmp2cfg/lmp2cfg.f b/tools/lmp2cfg/lmp2cfg.f index 9255e7d7bc..41e89fc784 100755 --- a/tools/lmp2cfg/lmp2cfg.f +++ b/tools/lmp2cfg/lmp2cfg.f @@ -44,7 +44,7 @@ c write(*,*) fftype(i) c-------Lammps output file is 9, reads in lmps header-------------- 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') @@ -110,12 +110,12 @@ c write(*,*)ciframe write(snapshot,'(i5.5,a4)')iframe,ciframe c write(*,*)snapshot 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),'(a1)')'#' 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),*) 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 999 continue - close(9) + close(9) - - 200 continue - - stop - end + end