Clean up langevin gjf documentation, fixed potential langevin gjf bugs (63c1ffd6) · Commits · 郑智淋 / lammps

src/fix_langevin.cpp

+17 −8

Original line number	Diff line number	Diff line
		@@ -240,7 +240,7 @@ void FixLangevin::init()
		if (strcmp(id,modify->fix[i]->id) == 0) before = 0;
		else if ((modify->fmask[i] && utils::strmatch(modify->fix[i]->style,"^nve")) && before) flag = 1;
		}
		if (flag && comm->me == 0)
		if (flag)
		error->all(FLERR,"Fix langevin gjf should come before fix nve");
		}

		@@ -1007,12 +1007,21 @@ void FixLangevin::reset_dt()
		{
		if (atom->mass) {
		for (int i = 1; i <= atom->ntypes; i++) {
		if (gjfflag)
		gfactor2[i] = sqrt(atom->mass[i]) *
		sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) /
		force->ftm2v;
		else
		gfactor2[i] = sqrt(atom->mass[i]) *
		sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
		force->ftm2v;
		gfactor2[i] *= 1.0/sqrt(ratio[i]);
		}
		}
		if (gjfflag) {
		gjfa = (1.0-update->dt/2.0/t_period)/(1.0+update->dt/2.0/t_period);
		gjfsib = sqrt(1.0+update->dt/2.0/t_period);
		}
		}

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