new integrator to adaptblok: standard Euler (idem lammps-Fire) (e5e630ee) · Commits · 郑智淋 / lammps

src/min.cpp

+1 −0

Changes for src/min.cpp: 1 added line, 0 removed lines.
Original line number	Diff line number	Diff line
		@@ -685,6 +685,7 @@ void Min::modify_params(int narg, char **arg)
		if (strcmp(arg[iarg+1],"euler") == 0) integrator = 0;
		else if (strcmp(arg[iarg+1],"verlet") == 0) integrator = 1;
		else if (strcmp(arg[iarg+1],"leapfrog") == 0) integrator = 2;
		else if (strcmp(arg[iarg+1],"eulerstandard") == 0) integrator = 3;
		else error->all(FLERR,"Illegal min_modify command");
		iarg += 2;
		} else if (strcmp(arg[iarg],"line") == 0) {

+38 −0

Changes for src/min_adaptglok.cpp: 38 added lines, 0 removed lines.
Original line number	Diff line number	Diff line
		@@ -373,6 +373,44 @@ int MinAdaptGlok::iterate(int maxiter)
		}
		}

		// Standard Euler integration

		}else if (integrator == 3) {

		dtf = dtv * force->ftm2v;

		if (rmass) {
		for (int i = 0; i < nlocal; i++) {
		dtfm = dtf / rmass[i];
		if (vdotfall > 0.0) {
		v[i][0] = scale1v[i][0] + scale2f[i][0];
		v[i][1] = scale1v[i][1] + scale2f[i][1];
		v[i][2] = scale1v[i][2] + scale2f[i][2];
		}
		x[i][0] += dtv * v[i][0];
		x[i][1] += dtv * v[i][1];
		x[i][2] += dtv * v[i][2];
		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]];
		if (vdotfall > 0.0) {
		v[i][0] = scale1v[i][0] + scale2f[i][0];
		v[i][1] = scale1v[i][1] + scale2f[i][1];
		v[i][2] = scale1v[i][2] + scale2f[i][2];
		}
		x[i][0] += dtv * v[i][0];
		x[i][1] += dtv * v[i][1];
		x[i][2] += dtv * v[i][2];
		v[i][0] += dtfm * f[i][0];
		v[i][1] += dtfm * f[i][1];
		v[i][2] += dtfm * f[i][2];
		}
		}

		}

		eprevious = ecurrent;