(287ac442) · Commits · 郑智淋 / lammps

src/fix_setforce.cpp

+15 −0

Original line number	Diff line number	Diff line
		@@ -165,6 +165,21 @@ void FixSetForce::init()

		if (strcmp(update->integrate_style,"respa") == 0)
		nlevels_respa = ((Respa *) update->integrate)->nlevels;

		// cannot use non-zero forces for a minimization since no energy is integrated
		// use fix addforce instead

		int flag = 0;
		if (update->whichflag == 2) {
		if (xstyle == EQUAL \|\| xstyle == ATOM) flag = 1;
		if (ystyle == EQUAL \|\| ystyle == ATOM) flag = 1;
		if (zstyle == EQUAL \|\| zstyle == ATOM) flag = 1;
		if (xstyle == CONSTANT && xvalue != 0.0) flag = 1;
		if (ystyle == CONSTANT && yvalue != 0.0) flag = 1;
		if (zstyle == CONSTANT && zvalue != 0.0) flag = 1;
		}
		if (flag)
		error->all("Cannot use non-zero forces in an energy minimization");
		}

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