comments (1ee67c20) · Commits · 郑智淋 / lammps

src/min_fire.cpp

+4 −3

Original line number	Diff line number	Diff line
		@@ -271,8 +271,9 @@ int MinFire::iterate(int maxiter)
		flagv0 = 1;
		}

		// 1st iter: evauates velocity
		// required to limit timestep in case of particles
		// evaluates velocties to estimate wether dtv has to be limited
		// required when v have been reset

		if (flagv0) {
		dtf = dt * force->ftm2v;
		energy_force(0);
		@@ -307,7 +308,7 @@ int MinFire::iterate(int maxiter)

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

		// 1st iter: velocities reset to 0
		// reset velocities when necessary

		if (flagv0) {
		for (int i = 0; i < nlocal; i++)