Merge branch 'patch-3' of https://github.com/abbatux/lammps into collected-bugfixes-and-updates (e5cd068c) · Commits · 郑智淋 / lammps

src/USER-SMD/atom_vec_smd.cpp

+10 −6

Original line number	Diff line number	Diff line
		@@ -1144,9 +1144,13 @@ void AtomVecSMD::pack_data(double **buf) {
		buf[i][8] = x[i][1];
		buf[i][9] = x[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][10] = x0[i][0];
		buf[i][11] = x0[i][1];
		buf[i][12] = x0[i][2];

		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]);
		}

		/* ----------------------------------------------------------------------