fix bug in r-RESPA neighborlist setup for lj/charmmfsw/coul/long (a820b7d3) · Commits · 郑智淋 / lammps

src/KSPACE/pair_lj_charmmfsw_coul_long.cpp

+8 −27

Original line number	Original line	Diff line number	Diff line
	@@ -739,37 +739,18 @@ void PairLJCharmmfswCoulLong::init_style()

	int irequest;		int irequest;

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

	if (respa == 0) irequest = neighbor->request(this,instance_me);
	else if (respa == 1) {
	irequest = neighbor->request(this,instance_me);		irequest = neighbor->request(this,instance_me);
	neighbor->requests[irequest]->id = 1;		if (respa >= 1) {
	neighbor->requests[irequest]->half = 0;
	neighbor->requests[irequest]->respainner = 1;
	irequest = neighbor->request(this,instance_me);
	neighbor->requests[irequest]->id = 3;
	neighbor->requests[irequest]->half = 0;
	neighbor->requests[irequest]->respaouter = 1;		neighbor->requests[irequest]->respaouter = 1;
	} else {
	irequest = neighbor->request(this,instance_me);
	neighbor->requests[irequest]->id = 1;
	neighbor->requests[irequest]->half = 0;
	neighbor->requests[irequest]->respainner = 1;		neighbor->requests[irequest]->respainner = 1;
	irequest = neighbor->request(this,instance_me);
	neighbor->requests[irequest]->id = 2;
	neighbor->requests[irequest]->half = 0;
	neighbor->requests[irequest]->respamiddle = 1;
	irequest = neighbor->request(this,instance_me);
	neighbor->requests[irequest]->id = 3;
	neighbor->requests[irequest]->half = 0;
	neighbor->requests[irequest]->respaouter = 1;
	}		}
			if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
	} else irequest = neighbor->request(this,instance_me);

	// require cut_lj_inner < cut_lj		// require cut_lj_inner < cut_lj

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