Hi,
I was trying to use 'lmp2cfg' tool to creat *.cfg file for the example of crack problem given in example directory. I've prepared dump.crack file and wrote the input text file for lmp2cfg tool. But I am getting error as:
This doesn't answer your question, but I'd recommend
using the cfg tool in Pizza.py rather than lmp2cfg. I
haven't had much luck with lmp2cfg myself. The only
downside of Pizza.py's cfg tool is that there does not
seem to be a way of converting the numerical atom IDs
to element names. I handled that with a bit of Perl.
Here is the script for the GaAs and InAs, where Ga =
1, In = 2, and As = 3:
#!/usr/bin/perl
use warnings;
use strict;
use Tie::File;
die "usage: $0 foo.cfg [bar.cfg ...]\n" if @ARGV < 1;
foreach my $cfgFileName (@ARGV) {
tie my @cfgFile, 'Tie::File', $cfgFileName
or die 'Cannot open $cfgFileName!';
foreach (@cfgFile) {
s/^\d+\.\d+\s+1/69.723 Ga/;
s/^\d+\.\d+\s+2/114.818 In/;
s/^\d+\.\d+\s+3/74.9216 As/;
}
untie @cfgFile;
}
You can modify the lines in the inner foreach loop as
appropriate for your cfg files.
Unfortunately, the author of lmp2cfg, Ara Kooser, isn't at Sandia anymore.
So I would recommend the Pizza.py conversion tool for CFG files since
we actively maintain it ... as someone else pointed you to.
Steve
Sandip,
I am not sure what is going wrong in lmp2cfg. You can try using the
lmp2cfg tool written in matlab to see if you get any errors.
Arun