Merge pull request #443 from Pakketeretet2/user-manifold-fix-every-keyword (76fd9369) · Commits · 郑智淋 / lammps

src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp

+17 −9

Original line number	Diff line number	Diff line
		@@ -94,6 +94,7 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS lmp, int &narg, char *arg,
		dof_flag = 1;

		nevery = 0;
		next_output = 0;
		dtv = dtf = 0;

		tolerance = force->numeric( FLERR, arg[3] );
		@@ -145,6 +146,11 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS lmp, int &narg, char *arg,
		while( argi < narg ){
		if( strcmp(arg[argi], "every") == 0 ){
		nevery = force->inumeric(FLERR,arg[argi+1]);
		next_output = update->ntimestep + nevery;
		if( comm->me == 0 ){
		fprintf(screen,"Outputing every %d steps, next is %d\n",
		nevery, next_output);
		}
		argi += 2;
		}else if( error_on_unknown_keyword ){
		char msg[2048];
		@@ -220,6 +226,11 @@ void FixNVEManifoldRattle::print_stats( const char *header )
		x_iters * inv_tdiff, v_iters * inv_tdiff, stats.dofs_removed);
		fprintf(screen,"\n");
		}

		stats.x_iters_per_atom = 0;
		stats.v_iters_per_atom = 0;
		stats.x_iters = 0;
		stats.v_iters = 0;
		}


		@@ -263,14 +274,6 @@ void FixNVEManifoldRattle::init()
		void FixNVEManifoldRattle::update_var_params()
		{

		if( nevery > 0 ){
		stats.x_iters = 0;
		stats.v_iters = 0;
		stats.natoms = 0;
		stats.x_iters_per_atom = 0.0;
		stats.v_iters_per_atom = 0.0;
		}

		double *ptr_params = ptr_m->params;

		for( int i = 0; i < nvars; ++i ){
		@@ -358,7 +361,12 @@ void FixNVEManifoldRattle::final_integrate()
		---------------------------------------------------------------------------*/
		void FixNVEManifoldRattle::end_of_step()
		{
		if (nevery && (update->ntimestep == next_output)){
		if( comm->me == 0 ){
		print_stats( "nve/manifold/rattle" );
		next_output += nevery;
		}
		}
		}

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

src/USER-MANIFOLD/fix_nve_manifold_rattle.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -81,7 +81,7 @@ namespace LAMMPS_NS {

		protected:

		int nevery;
		int nevery, next_output;

		double dtv, dtf;
		double tolerance;

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