jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Adding a domain remap after doing an MC particle move. This fixes a bug that shows up when an MC particle move moves a particle through the PBC. 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8515 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
pscrozi 2012-07-31 17:55:48 +00:00
parent 311d2b0a0c
commit 37d905578c
1 changed files with 2 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/MC/fix_gcmc.cpp
View File

@ -270,6 +270,7 @@ void FixGCMC::attempt_move()
double rx,ry,rz;
double coord[3];
double **x = atom->x;
tagint *image = atom->image;
nmove_attempts += 1.0;
@ -296,6 +297,7 @@ void FixGCMC::attempt_move()
x[i][0] = coord[0];
x[i][1] = coord[1];
x[i][2] = coord[2];
domain->remap(x[i],image[i]);
success = 1;
}
}