Merge pull request #1920 from jguenole/fire-debug (b9ff623c) · Commits · 郑智淋 / lammps

doc/src/min_style.rst

+1 −1

Original line number	Diff line number	Diff line
		@@ -182,4 +182,4 @@ Jonsson, Mills, Jacobsen.
		.. _Guenole:

		(Guenole) Guenole, Noehring, Vaid, Houlle, Xie, Prakash, Bitzek,
		Comput Mater Sci, (2020), in press (arXiv:190802038).
		Comput Mater Sci, 175, 109584 (2020).

src/min_fire.cpp

+41 −3

Original line number	Diff line number	Diff line
		@@ -87,6 +87,7 @@ void MinFire::setup_style()

		for (int i = 0; i < nlocal; i++)
		v[i][0] = v[i][1] = v[i][2] = 0.0;
		flagv0 = 1;
		}

		/* ----------------------------------------------------------------------
		@@ -259,14 +260,40 @@ 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];
		}
		}

		for (int i = 0; i < nlocal; i++)
		v[i][0] = v[i][1] = v[i][2] = 0.0;
		flagv0 = 1;
		}

		// 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);
		neval++;

		if (rmass) {
		for (int i = 0; i < nlocal; i++) {
		dtfm = dtf / rmass[i];
		v[i][0] = dtfm * f[i][0];
		v[i][1] = dtfm * f[i][1];
		v[i][2] = dtfm * f[i][2];
		}
		} else {
		for (int i = 0; i < nlocal; i++) {
		dtfm = dtf / mass[type[i]];
		v[i][0] = dtfm * f[i][0];
		v[i][1] = dtfm * f[i][1];
		v[i][2] = dtfm * f[i][2];
		}
		}
		}

		// limit timestep so no particle moves further than dmax
		@@ -281,6 +308,13 @@ int MinFire::iterate(int maxiter)

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

		// reset velocities when necessary

		if (flagv0) {
		for (int i = 0; i < nlocal; i++)
		v[i][0] = v[i][1] = v[i][2] = 0.0;
		}

		// min dtv over replicas, if necessary
		// this communicator would be invalid for multiprocess replicas

		@@ -438,6 +472,10 @@ int MinFire::iterate(int maxiter)
		neval++;
		}

		// velocities have been evaluated

		flagv0 = 0;

		// energy tolerance criterion
		// only check after delaystep elapsed since velocties reset to 0
		// sync across replicas if running multi-replica minimization

src/min_fire.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -37,7 +37,7 @@ class MinFire : public Min {
		double dt,dtmax,dtmin;
		double alpha;
		bigint last_negative,ntimestep_start;
		int vdotf_negatif;
		int vdotf_negatif,flagv0;
		};

		}

Admin message