fix issues with lj/long pair styles when not using long-range for dispersion (f18d0507) · Commits · 郑智淋 / lammps

src/KSPACE/pair_buck_long_coul_long.cpp

+12 −13

Original line number	Diff line number	Diff line
		@@ -90,6 +90,8 @@ void PairBuckLongCoulLong::settings(int narg, char **arg)
		error->warning(FLERR,"Using largest cutoff for buck/long/coul/long");
		if (!*(++arg))
		error->all(FLERR,"Cutoffs missing in pair_style buck/long/coul/long");
		if (!((ewald_order^ewald_off) & (1<<6)))
		dispersionflag = 0;
		if (ewald_off & (1<<6))
		error->all(FLERR,"LJ6 off not supported in pair_style buck/long/coul/long");
		if (!((ewald_order^ewald_off) & (1<<1)))
		@@ -387,6 +389,7 @@ void PairBuckLongCoulLong::write_restart_settings(FILE *fp)
		fwrite(&ncoultablebits,sizeof(int),1,fp);
		fwrite(&tabinner,sizeof(double),1,fp);
		fwrite(&ewald_order,sizeof(int),1,fp);
		fwrite(&dispersionflag,sizeof(int),1,fp);
		}

		/* ----------------------------------------------------------------------
		@@ -403,6 +406,7 @@ void PairBuckLongCoulLong::read_restart_settings(FILE *fp)
		utils::sfread(FLERR,&ncoultablebits,sizeof(int),1,fp,NULL,error);
		utils::sfread(FLERR,&tabinner,sizeof(double),1,fp,NULL,error);
		utils::sfread(FLERR,&ewald_order,sizeof(int),1,fp,NULL,error);
		utils::sfread(FLERR,&dispersionflag,sizeof(int),1,fp,NULL,error);
		}
		MPI_Bcast(&cut_buck_global,1,MPI_DOUBLE,0,world);
		MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world);
		@@ -411,6 +415,7 @@ void PairBuckLongCoulLong::read_restart_settings(FILE *fp)
		MPI_Bcast(&ncoultablebits,1,MPI_INT,0,world);
		MPI_Bcast(&tabinner,1,MPI_DOUBLE,0,world);
		MPI_Bcast(&ewald_order,1,MPI_INT,0,world);
		MPI_Bcast(&dispersionflag,1,MPI_INT,0,world);
		}

		/* ----------------------------------------------------------------------
		@@ -529,8 +534,7 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag)
		if (eflag) ecoul = qiqj(etable[k]+fdetable[k]-t.f);
		}
		}
		}
		else force_coul = ecoul = 0.0;
		} else force_coul = ecoul = 0.0;

		if (rsq < cut_bucksqi[typej]) { // buckingham
		double rn = r2invr2invr2inv,
		@@ -543,16 +547,14 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag)
		force_buck =
		rexprbuck1i[typej]-g8(((6.0a2+6.0)a2+3.0)a2+1.0)x2rsq;
		if (eflag) evdwl = exprbuckai[typej]-g6((a2+1.0)a2+0.5)x2;
		}
		else { // special case
		} else { // special case
		double f = special_lj[ni], t = rn*(1.0-f);
		force_buck = frexpr*buck1i[typej]-
		g8(((6.0a2+6.0)a2+3.0)a2+1.0)x2rsq+t*buck2i[typej];
		if (eflag) evdwl = fexprbuckai[typej] -
		g6((a2+1.0)a2+0.5)x2+tbuckci[typej];
		}
		}
		else { //table real space
		} else { //table real space
		union_int_float_t disp_t;
		disp_t.f = rsq;
		const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits;
		@@ -560,21 +562,18 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag)
		if (ni == 0) {
		force_buck = rexprbuck1i[typej]-(fdisptable[disp_k]+f_dispdfdisptable[disp_k])buckci[typej];
		if (eflag) evdwl = exprbuckai[typej]-(edisptable[disp_k]+f_dispdedisptable[disp_k])*buckci[typej];
		}
		else { //speial case
		} else { //special case
		double f = special_lj[ni], t = rn*(1.0-f);
		force_buck = frexprbuck1i[typej] -(fdisptable[disp_k]+f_dispdfdisptable[disp_k])buckci[typej] +tbuck2i[typej];
		if (eflag) evdwl = fexprbuckai[typej] -(edisptable[disp_k]+f_dispdedisptable[disp_k])buckci[typej]+t*buckci[typej];
		}
		}
		}
		else { // cut
		} else { // cut
		if (ni == 0) {
		force_buck = rexprbuck1i[typej]-rn*buck2i[typej];
		if (eflag) evdwl = expr*buckai[typej] -
		rn*buckci[typej]-offseti[typej];
		}
		else { // special case
		} else { // special case
		double f = special_lj[ni];
		force_buck = f(rexprbuck1i[typej]-rnbuck2i[typej]);
		if (eflag)
		@@ -1018,7 +1017,7 @@ double PairBuckLongCoulLong::single(int i, int j, int itype, int jtype,
		g6((a2+1.0)a2+0.5)x2+tbuck_c[itype][jtype];
		} else { // cut
		force_buck =
		buck1[itype][jtype]rexpr-factor_buckbuck_c[itype][jtype]r6inv;
		factor_buck(buck1[itype][jtype]rexpr-buck2[itype][jtype]r6inv);
		eng += buck_a[itype][jtype]*expr-
		factor_buck(buck_c[itype][jtype]r6inv-offset[itype][jtype]);
		}

src/KSPACE/pair_lj_long_coul_long.cpp

+5 −0

Original line number	Diff line number	Diff line
		@@ -92,6 +92,8 @@ void PairLJLongCoulLong::settings(int narg, char **arg)
		error->warning(FLERR,"Using largest cutoff for lj/long/coul/long");
		if (!*(++arg))
		error->all(FLERR,"Cutoffs missing in pair_style lj/long/coul/long");
		if (!((ewald_order^ewald_off) & (1<<6)))
		dispersionflag = 0;
		if (!((ewald_order^ewald_off) & (1<<1)))
		error->all(FLERR,
		"Coulomb cut not supported in pair_style lj/long/coul/long");
		@@ -386,6 +388,7 @@ void PairLJLongCoulLong::write_restart_settings(FILE *fp)
		fwrite(&ncoultablebits,sizeof(int),1,fp);
		fwrite(&tabinner,sizeof(double),1,fp);
		fwrite(&ewald_order,sizeof(int),1,fp);
		fwrite(&dispersionflag,sizeof(int),1,fp);
		}

		/* ----------------------------------------------------------------------
		@@ -402,6 +405,7 @@ void PairLJLongCoulLong::read_restart_settings(FILE *fp)
		utils::sfread(FLERR,&ncoultablebits,sizeof(int),1,fp,NULL,error);
		utils::sfread(FLERR,&tabinner,sizeof(double),1,fp,NULL,error);
		utils::sfread(FLERR,&ewald_order,sizeof(int),1,fp,NULL,error);
		utils::sfread(FLERR,&dispersionflag,sizeof(int),1,fp,NULL,error);
		}
		MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
		MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world);
		@@ -410,6 +414,7 @@ void PairLJLongCoulLong::read_restart_settings(FILE *fp)
		MPI_Bcast(&ncoultablebits,1,MPI_INT,0,world);
		MPI_Bcast(&tabinner,1,MPI_DOUBLE,0,world);
		MPI_Bcast(&ewald_order,1,MPI_INT,0,world);
		MPI_Bcast(&dispersionflag,1,MPI_INT,0,world);
		}

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

src/KSPACE/pair_lj_long_tip4p_long.cpp

+5 −0

Original line number	Diff line number	Diff line
		@@ -1440,6 +1440,8 @@ void PairLJLongTIP4PLong::settings(int narg, char **arg)
		if (!comm->me && ewald_order==((1<<1)\|(1<<6)))
		error->warning(FLERR,
		"Using largest cutoff for pair_style lj/long/tip4p/long");
		if (!((ewald_order^ewald_off) & (1<<6)))
		dispersionflag = 0;
		if (!((ewald_order^ewald_off)&(1<<1)))
		error->all(FLERR,
		"Coulomb cut not supported in pair_style lj/long/tip4p/long");
		@@ -1532,6 +1534,7 @@ void PairLJLongTIP4PLong::write_restart_settings(FILE *fp)
		fwrite(&ncoultablebits,sizeof(int),1,fp);
		fwrite(&tabinner,sizeof(double),1,fp);
		fwrite(&ewald_order,sizeof(int),1,fp);
		fwrite(&dispersionflag,sizeof(int),1,fp);
		}

		/* ----------------------------------------------------------------------
		@@ -1554,6 +1557,7 @@ void PairLJLongTIP4PLong::read_restart_settings(FILE *fp)
		utils::sfread(FLERR,&ncoultablebits,sizeof(int),1,fp,NULL,error);
		utils::sfread(FLERR,&tabinner,sizeof(double),1,fp,NULL,error);
		utils::sfread(FLERR,&ewald_order,sizeof(int),1,fp,NULL,error);
		utils::sfread(FLERR,&dispersionflag,sizeof(int),1,fp,NULL,error);
		}

		MPI_Bcast(&typeO,1,MPI_INT,0,world);
		@@ -1569,6 +1573,7 @@ void PairLJLongTIP4PLong::read_restart_settings(FILE *fp)
		MPI_Bcast(&ncoultablebits,1,MPI_INT,0,world);
		MPI_Bcast(&tabinner,1,MPI_DOUBLE,0,world);
		MPI_Bcast(&ewald_order,1,MPI_INT,0,world);
		MPI_Bcast(&dispersionflag,1,MPI_INT,0,world);
		}

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

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