Pressure/fugacity in GCMC

please *always* include the mailing list in your replies. people need
to see how problems are resolved. thank you.

Hi Axel,

I am using the version from 11Mar13, and I didn't find changes in the
fix_gcmc since 13Nov12.

but there were changes *after* 11Mar13. in particular, the "pressure"
keyword was added on the 27th, as shown by git blame:

b1c7c646 (pscrozi 2012-11-13 21:45:08 +0000 203)
max_rotation_angle *= MY_PI/180;
b1c7c646 (pscrozi 2012-11-13 21:45:08 +0000 204) iarg += 2;
87023e98 (pscrozi 2013-03-27 22:35:13 +0000 205) } else if
(strcmp(arg[iarg],"pressure") == 0) {
87023e98 (pscrozi 2013-03-27 22:35:13 +0000 206) if (iarg+2 >
narg) error->all(FLERR,"Illegal fix gcmc
87023e98 (pscrozi 2013-03-27 22:35:13 +0000 207) pressure =
atof(arg[iarg+1]);
87023e98 (pscrozi 2013-03-27 22:35:13 +0000 208) pressure_flag = true;
87023e98 (pscrozi 2013-03-27 22:35:13 +0000 209) iarg += 2;
87023e98 (pscrozi 2013-03-27 22:35:13 +0000 210) } else if
(strcmp(arg[iarg],"fugacity_coeff") == 0) {
87023e98 (pscrozi 2013-03-27 22:35:13 +0000 211) if (iarg+2 >
narg) error->all(FLERR,"Illegal fix gcmc
87023e98 (pscrozi 2013-03-27 22:35:13 +0000 212) fugacity_coeff
= atof(arg[iarg+1]);
87023e98 (pscrozi 2013-03-27 22:35:13 +0000 213) iarg += 2;

axel.