there is no support for multi-cutoff r-RESPA in lj/cut/coul/wolf (98bcf51a) · Commits · 郑智淋 / lammps

src/pair_lj_cut_coul_wolf.cpp

+2 −23

Original line number	Diff line number	Diff line
		@@ -28,8 +28,8 @@
		#include "neigh_request.h"
		#include "update.h"
		#include "integrate.h"
		#include "respa.h"
		#include "math_const.h"
		#include "math_special.h"
		#include "memory.h"
		#include "error.h"

		@@ -40,8 +40,7 @@ using namespace MathConst;

		PairLJCutCoulWolf::PairLJCutCoulWolf(LAMMPS *lmp) : Pair(lmp)
		{
		single_enable = 0; // NOTE: single() method is not implemented
		respa_enable = 1;
		single_enable = 0;
		writedata = 1;
		}

		@@ -277,27 +276,7 @@ void PairLJCutCoulWolf::init_style()
		// request regular or rRESPA neighbor list

		int irequest;
		int respa = 0;

		if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
		if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
		if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
		}

		irequest = neighbor->request(this,instance_me);

		if (respa >= 1) {
		neighbor->requests[irequest]->respaouter = 1;
		neighbor->requests[irequest]->respainner = 1;
		}
		if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;

		// set rRESPA cutoffs

		if (strstr(update->integrate_style,"respa") &&
		((Respa *) update->integrate)->level_inner >= 0)
		cut_respa = ((Respa *) update->integrate)->cutoff;
		else cut_respa = NULL;
		}

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

+0 −5

Original line number	Diff line number	Diff line
		@@ -68,9 +68,4 @@ E: Incorrect args for pair coefficients

		Self-explanatory. Check the input script or data file.

		E: Pair cutoff < Respa interior cutoff

		One or more pairwise cutoffs are too short to use with the specified
		rRESPA cutoffs.

		*/