add warning if gravity is used incorrectly with overlapped rigid bodies (a11b886b) · Commits · 郑智淋 / lammps

src/RIGID/fix_rigid.cpp

+17 −0

Original line number	Diff line number	Diff line
		@@ -728,6 +728,23 @@ void FixRigid::init()
		}
		}

		// warn if body properties are read from inpfile
		// and the gravity keyword is not set and a gravity fix exists
		// this could mean body particles are overlapped
		// and gravity is not applied correctly

		if (inpfile && !id_gravity) {
		for (i = 0; i < modify->nfix; i++) {
		if (strcmp(modify->fix[i]->style,"gravity") == 0) {
		if (comm->me == 0)
		error->warning(FLERR,"Gravity may not be correctly applied "
		"to rigid bodies if they consist of "
		"overlapped particles");
		break;
		}
		}
		}

		// error if npt,nph fix comes before rigid fix

		for (i = 0; i < modify->nfix; i++) {

+17 −0

Original line number	Diff line number	Diff line
		@@ -574,6 +574,23 @@ void FixRigidSmall::init()
		}
		}

		// warn if body properties are read from inpfile or a mol template file
		// and the gravity keyword is not set and a gravity fix exists
		// this could mean body particles are overlapped
		// and gravity is not applied correctly

		if ((inpfile \|\| onemols) && !id_gravity) {
		for (i = 0; i < modify->nfix; i++) {
		if (strcmp(modify->fix[i]->style,"gravity") == 0) {
		if (comm->me == 0)
		error->warning(FLERR,"Gravity may not be correctly applied "
		"to rigid bodies if they consist of "
		"overlapped particles");
		break;
		}
		}
		}

		// error if npt,nph fix comes before rigid fix

		for (i = 0; i < modify->nfix; i++) {