more cleanup (690d93f7) · Commits · 郑智淋 / lammps

src/min_adaptglok.cpp

+3 −18

Changes for src/min_adaptglok.cpp: 3 added lines, 18 removed lines.
Original line number	Diff line number	Diff line
		@@ -21,26 +21,12 @@
		#include "timer.h"
		#include "error.h"

		//#include "neighbor.h"
		//#include "pair.h"

		using namespace LAMMPS_NS;

		// EPS_ENERGY = minimum normalization for energy tolerance

		#define EPS_ENERGY 1.0e-8

		/* Default values defined in min.cpp > Min::Min(LAMMPS *lmp) : Pointers(lmp)
		#define DELAYSTEP 20
		#define DT_GROW 1.1
		#define DT_SHRINK 0.5
		#define ALPHA0 0.25
		#define ALPHA_SHRINK 0.99
		#define TMAX 2.0
		#define TMIN 0.02 // as harcoded in IMD: 1/50
		*/


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

		MinAdaptGlok::MinAdaptGlok(LAMMPS *lmp) : Min(lmp) {}
		@@ -51,12 +37,11 @@ void MinAdaptGlok::init()
		{
		Min::init();

		dt = update->dt;
		dtinit = dt;
		dt = dtinit = update->dt;
		dtmax = TMAX * dt;
		dtmin = TMIN * dt;
		alpha = ALPHA0;
		ntimestep_fire = last_negative = update->ntimestep;
		last_negative = ntimestep_fire = update->ntimestep;
		}

		/* ---------------------------------------------------------------------- */
		@@ -163,7 +148,7 @@ int MinAdaptGlok::iterate(int maxiter)
		}

		scale1 = 1.0 - alpha;
		if (fdotfall == 0.0) scale2 = alpha;
		if (fdotfall <= 1e-20) scale2 = 0.0;
		else scale2 = alpha * sqrt(vdotvall/fdotfall);

		if (ntimestep - last_negative > DELAYSTEP) {