(fdd2b430) · Commits · 郑智淋 / lammps

src/fix_nve_limit.cpp

+21 −0

Original line number	Diff line number	Diff line
		@@ -31,6 +31,10 @@ FixNVELimit::FixNVELimit(LAMMPS lmp, int narg, char *arg) :
		{
		if (narg != 4) error->all("Illegal fix nve/limit command");

		scalar_flag = 1;
		scalar_vector_freq = 1;
		extscalar = 1;

		xlimit = atof(arg[3]);
		}

		@@ -53,6 +57,7 @@ void FixNVELimit::init()
		dtv = update->dt;
		dtf = 0.5 * update->dt * force->ftm2v;
		vlimitsq = (xlimit/dtv) * (xlimit/dtv);
		ncount = 0;

		if (strcmp(update->integrate_style,"respa") == 0)
		step_respa = ((Respa *) update->integrate)->step;
		@@ -85,6 +90,7 @@ void FixNVELimit::initial_integrate()

		vsq = v[i][0]v[i][0] + v[i][1]v[i][1] + v[i][2]*v[i][2];
		if (vsq > vlimitsq) {
		ncount++;
		scale = sqrt(vlimitsq/vsq);
		v[i][0] *= scale;
		v[i][1] *= scale;
		@@ -107,6 +113,7 @@ void FixNVELimit::initial_integrate()

		vsq = v[i][0]v[i][0] + v[i][1]v[i][1] + v[i][2]*v[i][2];
		if (vsq > vlimitsq) {
		ncount++;
		scale = sqrt(vlimitsq/vsq);
		v[i][0] *= scale;
		v[i][1] *= scale;
		@@ -145,6 +152,7 @@ void FixNVELimit::final_integrate()

		vsq = v[i][0]v[i][0] + v[i][1]v[i][1] + v[i][2]*v[i][2];
		if (vsq > vlimitsq) {
		ncount++;
		scale = sqrt(vlimitsq/vsq);
		v[i][0] *= scale;
		v[i][1] *= scale;
		@@ -163,6 +171,7 @@ void FixNVELimit::final_integrate()

		vsq = v[i][0]v[i][0] + v[i][1]v[i][1] + v[i][2]*v[i][2];
		if (vsq > vlimitsq) {
		ncount++;
		scale = sqrt(vlimitsq/vsq);
		v[i][0] *= scale;
		v[i][1] *= scale;
		@@ -202,3 +211,15 @@ void FixNVELimit::reset_dt()
		dtf = 0.5 * update->dt * force->ftm2v;
		vlimitsq = (xlimit/dtv) * (xlimit/dtv);
		}

		/* ----------------------------------------------------------------------
		energy of indenter interaction
		------------------------------------------------------------------------- */

		double FixNVELimit::compute_scalar()
		{
		double one = ncount;
		double all;
		MPI_Allreduce(&one,&all,1,MPI_DOUBLE,MPI_SUM,world);
		return all;
		}

src/fix_nve_limit.h

+2 −1

Original line number	Diff line number	Diff line
		@@ -28,11 +28,12 @@ class FixNVELimit : public Fix {
		void initial_integrate_respa(int, int);
		void final_integrate_respa(int);
		void reset_dt();
		double compute_scalar();

		private:
		double dtv,dtf;
		double *step_respa;
		int mass_require;
		int mass_require,ncount;
		double xlimit,vlimitsq;
		};

src/neighbor.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -434,7 +434,7 @@ void Neighbor::init()
		}

		// detect lists that are connected to other lists
		// if-the-else sequence is important
		// if-then-else sequence is important
		// since don't want to re-process skip or copy lists further down
		// skip: point this list at request->otherlist, copy skip info from request
		// copy: point this list at request->otherlist

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