diff -Naur lammps-19Nov06/tools/lmp2cfg/README.txt lammps-28Nov06/tools/lmp2cfg/README.txt --- lammps-19Nov06/tools/lmp2cfg/README.txt 2006-09-27 13:51:49.000000000 -0600 +++ lammps-28Nov06/tools/lmp2cfg/README.txt 2006-11-22 15:45:59.000000000 -0700 @@ -61,6 +61,27 @@ 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 -Naur lammps-19Nov06/tools/lmp2cfg/examples/00001.cfg lammps-28Nov06/tools/lmp2cfg/examples/00001.cfg --- lammps-19Nov06/tools/lmp2cfg/examples/00001.cfg 2006-09-27 13:51:49.000000000 -0600 +++ lammps-28Nov06/tools/lmp2cfg/examples/00001.cfg 2006-11-22 15:22:28.000000000 -0700 @@ -4,19 +4,19 @@ A = 1.5 Angstrom # -H0 (1,1) = 26.05200 A -H0 (1,2) = 0 A -H0 (1,3) = 0 A + H0(1,1) = 26.05200 A + H0(1,2) = 0 A + H0(1,3) = 0 A # -H0 (2,1) = 0 A -H0 (2,2) = 20.31200 A -H0 (2,3) = 0 A + H0(2,1) = 0 A + H0(2,2) = 20.31200 A + H0(2,3) = 0 A # -H0 (3,1) = 0 A -H0 (3,2) = 0 A -H0 (3,3) = 48.36270 A + H0(3,1) = 0 A + H0(3,2) = 0 A + H0(3,3) = 48.36270 A # eta(1,1) = 0 diff -Naur lammps-19Nov06/tools/lmp2cfg/examples/00002.cfg lammps-28Nov06/tools/lmp2cfg/examples/00002.cfg --- lammps-19Nov06/tools/lmp2cfg/examples/00002.cfg 2006-09-27 13:51:49.000000000 -0600 +++ lammps-28Nov06/tools/lmp2cfg/examples/00002.cfg 2006-11-22 15:22:28.000000000 -0700 @@ -4,19 +4,19 @@ A = 1.5 Angstrom # -H0 (1,1) = 26.05200 A -H0 (1,2) = 0 A -H0 (1,3) = 0 A + H0(1,1) = 26.05200 A + H0(1,2) = 0 A + H0(1,3) = 0 A # -H0 (2,1) = 0 A -H0 (2,2) = 20.31200 A -H0 (2,3) = 0 A + H0(2,1) = 0 A + H0(2,2) = 20.31200 A + H0(2,3) = 0 A # -H0 (3,1) = 0 A -H0 (3,2) = 0 A -H0 (3,3) = 48.36270 A + H0(3,1) = 0 A + H0(3,2) = 0 A + H0(3,3) = 48.36270 A # eta(1,1) = 0 diff -Naur lammps-19Nov06/tools/lmp2cfg/lmp2cfg.f lammps-28Nov06/tools/lmp2cfg/lmp2cfg.f --- lammps-19Nov06/tools/lmp2cfg/lmp2cfg.f 2006-09-27 13:51:49.000000000 -0600 +++ lammps-28Nov06/tools/lmp2cfg/lmp2cfg.f 2006-11-22 15:45:59.000000000 -0700 @@ -44,7 +44,7 @@ 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 @@ 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 @@ go to 9999 999 continue - close(9) + close(9) - - 200 continue - - stop - end + end