reordering operations in Pair::init_style() to avoid segfaults w/o a kspace style (5abd6e51) · Commits · 郑智淋 / lammps

src/KSPACE/pair_buck_long_coul_long.cpp

+24 −19

Original line number	Diff line number	Diff line
		@@ -51,6 +51,9 @@ PairBuckLongCoulLong::PairBuckLongCoulLong(LAMMPS *lmp) : Pair(lmp)
		dispersionflag = ewaldflag = pppmflag = 1;
		respa_enable = 1;
		writedata = 1;
		ftable = NULL;
		fdisptable = NULL;
		qdist = 0.0;
		}

		/* ----------------------------------------------------------------------
		@@ -230,7 +233,27 @@ void PairBuckLongCoulLong::init_style()
		// require an atom style with charge defined

		if (!atom->q_flag && (ewald_order&(1<<1)))
		error->all(FLERR,"Pair style buck/long/coul/long requires atom attribute q");
		error->all(FLERR,
		"Invoking coulombic in pair style buck/long/coul/long requires atom attribute q");

		// ensure use of KSpace long-range solver, set two g_ewalds

		if (force->kspace == NULL)
		error->all(FLERR,"Pair style requires a KSpace style");
		if (ewald_order&(1<<1)) g_ewald = force->kspace->g_ewald;
		if (ewald_order&(1<<6)) g_ewald_6 = force->kspace->g_ewald_6;

		// 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;

		// setup force tables

		if (ncoultablebits && (ewald_order&(1<<1))) init_tables(cut_coul,cut_respa);
		if (ndisptablebits && (ewald_order&(1<<6))) init_tables_disp(cut_buck_global);

		// request regular or rRESPA neighbor lists if neighrequest_flag != 0

		@@ -271,24 +294,6 @@ void PairBuckLongCoulLong::init_style()
		}

		cut_coulsq = cut_coul * cut_coul;

		// 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;

		// ensure use of KSpace long-range solver, set two g_ewalds

		if (force->kspace == NULL)
		error->all(FLERR,"Pair style requires a KSpace style");
		if (ewald_order&(1<<1)) g_ewald = force->kspace->g_ewald;
		if (ewald_order&(1<<6)) g_ewald_6 = force->kspace->g_ewald_6;
		// setup force tables

		if (ncoultablebits && (ewald_order&(1<<1))) init_tables(cut_coul,cut_respa);
		if (ndisptablebits && (ewald_order&(1<<6))) init_tables_disp(cut_buck_global);
		}

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

src/KSPACE/pair_lj_long_coul_long.cpp

+26 −24

Original line number	Diff line number	Diff line
		@@ -81,10 +81,12 @@ void PairLJLongCoulLong::settings(int narg, char **arg)
		{
		if (narg != 3 && narg != 4) error->all(FLERR,"Illegal pair_style command");

		ewald_off = 0;
		ewald_order = 0;
		ewald_off = 0;

		options(arg,6);
		options(++arg,1);

		if (!comm->me && ewald_order == ((1<<1) \| (1<<6)))
		error->warning(FLERR,"Using largest cutoff for lj/long/coul/long");
		if (!*(++arg))
		@@ -226,7 +228,26 @@ void PairLJLongCoulLong::init_style()

		if (!atom->q_flag && (ewald_order&(1<<1)))
		error->all(FLERR,
		"Invoking coulombic in pair style lj/coul requires atom attribute q");
		"Invoking coulombic in pair style lj/long/coul/long requires atom attribute q");

		// ensure use of KSpace long-range solver, set two g_ewalds

		if (force->kspace == NULL)
		error->all(FLERR,"Pair style requires a KSpace style");
		if (ewald_order&(1<<1)) g_ewald = force->kspace->g_ewald;
		if (ewald_order&(1<<6)) g_ewald_6 = force->kspace->g_ewald_6;

		// 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;

		// setup force tables

		if (ncoultablebits && (ewald_order&(1<<1))) init_tables(cut_coul,cut_respa);
		if (ndisptablebits && (ewald_order&(1<<6))) init_tables_disp(cut_buck_global);

		// request regular or rRESPA neighbor lists if neighrequest_flag != 0

		@@ -265,27 +286,8 @@ void PairLJLongCoulLong::init_style()

		} else irequest = neighbor->request(this,instance_me);
		}
		cut_coulsq = cut_coul * cut_coul;

		// 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;

		// ensure use of KSpace long-range solver, set g_ewald

		if (force->kspace == NULL)
		error->all(FLERR,"Pair style requires a KSpace style");
		if (force->kspace) g_ewald = force->kspace->g_ewald;
		if (force->kspace) g_ewald_6 = force->kspace->g_ewald_6;

		// setup force tables

		if (ncoultablebits && (ewald_order&(1<<1))) init_tables(cut_coul,cut_respa);
		if (ndisptablebits && (ewald_order&(1<<6))) init_tables_disp(cut_lj_global);

		cut_coulsq = cut_coul * cut_coul;
		}

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

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