minor modification of halfstepback with correct dt (27fdbfa8) · Commits · 郑智淋 / lammps

src/min_fire.cpp

+15 −3

Original line number	Diff line number	Diff line
		@@ -146,6 +146,18 @@ int MinFire::iterate(int maxiter)
		v[i][2] = dtfm * f[i][2];
		}
		}
		// limit timestep so no particle moves further than dmax

		dtvone = dt;

		for (int i = 0; i < nlocal; i++) {
		vmax = MAX(fabs(v[i][0]),fabs(v[i][1]));
		vmax = MAX(vmax,fabs(v[i][2]));
		if (dtvone*vmax > dmax) dtvone = dmax/vmax;
		}

		MPI_Allreduce(&dtvone,&dtv,1,MPI_DOUBLE,MPI_MIN,world);

		}

		for (int iter = 0; iter < maxiter; iter++) {
		@@ -259,9 +271,9 @@ int MinFire::iterate(int maxiter)

		if (halfstepback_flag) {
		for (int i = 0; i < nlocal; i++) {
		x[i][0] -= 0.5 * dtv * v[i][0];
		x[i][1] -= 0.5 * dtv * v[i][1];
		x[i][2] -= 0.5 * dtv * v[i][2];
		x[i][0] -= 0.5 * dt * v[i][0];
		x[i][1] -= 0.5 * dt * v[i][1];
		x[i][2] -= 0.5 * dt * v[i][2];
		}
		}