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

Merge branch 'patch-3' of https://github.com/abbatux/lammps into collected-bugfixes-and-updates 

This closes #745
This commit is contained in:
Axel Kohlmeyer 2017-12-13 17:41:00 -05:00
parent cec22dda92 0edad83b25
commit e5cd068cd5
1 changed files with 9 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

14
src/USER-SMD/atom_vec_smd.cpp
View File

@ -1143,10 +1143,14 @@ void AtomVecSMD::pack_data(double **buf) {
buf[i][7] = x[i][0];
buf[i][8] = x[i][1];
buf[i][9] = x[i][2];
buf[i][10] = x0[i][0];
buf[i][11] = x0[i][1];
buf[i][12] = x0[i][2];
buf[i][10] = ubuf((image[i] & IMGMASK) - IMGMAX).d;
buf[i][11] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d;
buf[i][12] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d;
buf[i][13] = ubuf((image[i] & IMGMASK) - IMGMAX).d;
buf[i][14] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d;
buf[i][15] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d;
}
}
@ -1167,9 +1171,9 @@ void AtomVecSMD::write_data(FILE *fp, int n, double **buf) {
for (int i = 0; i < n; i++)
fprintf(fp,
TAGINT_FORMAT
" %d %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", (tagint) ubuf(buf[i][0]).i,
" %d %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e\n", (tagint) ubuf(buf[i][0]).i,
(int) ubuf(buf[i][1]).i, (int) ubuf(buf[i][2]).i, buf[i][3], buf[i][4], buf[i][5], buf[i][6], buf[i][7], buf[i][8],
buf[i][9], (int) ubuf(buf[i][7]).i, (int) ubuf(buf[i][8]).i, (int) ubuf(buf[i][9]).i);
buf[i][9], buf[i][10], buf[i][11], buf[i][12]);
}
/* ----------------------------------------------------------------------