diff --git a/doc/pair_modify.txt b/doc/pair_modify.txt index 473e017499..88e2151f94 100644 --- a/doc/pair_modify.txt +++ b/doc/pair_modify.txt @@ -26,7 +26,6 @@ keyword = {shift} or {mix} or {table} or {table/disp} or {tabinner} or {tabinner cutoff = inner cutoff at which to begin table (distance units) {tail} value = {yes} or {no} {compute} value = {yes} or {no} :pre - {manybody} value = {yes} or {no} :pre :ule [Examples:] @@ -156,15 +155,6 @@ pairwise contribution. You can also do this by simply not defining a required if you also want to define a "kspace_style"_kspace_style.html. This keyword gives you that option. -The {manybody} keyword allows to turn off a test that normally stops -execution, if there are active exclusions when using a manybody potential. -Manybody potentials do not need bonds, angles or dihedrals to be -defined and usually will produce incorrect results if those are, -even if no corresponding style is defined, due to pairs being excluded -from the neighborlist. Under some circumstances, this may still be -correct (e.g. when using a hybrid pair style), and thus this keyword -offers the option to turn the manybody check off. - [Restrictions:] none You cannot use {shift} yes with {tail} yes, since those are diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp index c9b290a0a6..37f7ab921e 100644 --- a/src/MANYBODY/pair_adp.cpp +++ b/src/MANYBODY/pair_adp.cpp @@ -66,7 +66,6 @@ PairADP::PairADP(LAMMPS *lmp) : Pair(lmp) single_enable = 0; one_coeff = 1; - manybody_flag = 1; } /* ---------------------------------------------------------------------- diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index fa01ac15ac..a71508b5c9 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -58,7 +58,6 @@ PairAIREBO::PairAIREBO(LAMMPS *lmp) : Pair(lmp) maxpage = 0; pages = NULL; nC = nH = NULL; - manybody_flag = 1; } /* ---------------------------------------------------------------------- diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index b13f24c10d..4daf9cf856 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -64,8 +64,6 @@ PairBOP::PairBOP(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; one_coeff = 1; - manybody_flag = 1; - map = NULL; pi_a = NULL; pro_delta = NULL; diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp index d5982caf0e..b8c5c1d4c5 100644 --- a/src/MANYBODY/pair_comb.cpp +++ b/src/MANYBODY/pair_comb.cpp @@ -50,7 +50,6 @@ PairComb::PairComb(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; - manybody_flag = 1; nmax = 0; NCo = NULL; diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp index 35aaac922d..265eb80e4c 100644 --- a/src/MANYBODY/pair_eam.cpp +++ b/src/MANYBODY/pair_eam.cpp @@ -37,7 +37,6 @@ using namespace LAMMPS_NS; PairEAM::PairEAM(LAMMPS *lmp) : Pair(lmp) { restartinfo = 0; - manybody_flag = 1; nmax = 0; rho = NULL; diff --git a/src/MANYBODY/pair_eam_alloy.cpp b/src/MANYBODY/pair_eam_alloy.cpp index c8abf116a0..c6ab57bbeb 100644 --- a/src/MANYBODY/pair_eam_alloy.cpp +++ b/src/MANYBODY/pair_eam_alloy.cpp @@ -33,7 +33,6 @@ using namespace LAMMPS_NS; PairEAMAlloy::PairEAMAlloy(LAMMPS *lmp) : PairEAM(lmp) { one_coeff = 1; - manybody_flag = 1; } /* ---------------------------------------------------------------------- diff --git a/src/MANYBODY/pair_eam_fs.cpp b/src/MANYBODY/pair_eam_fs.cpp index 0d6fc2110f..af62c75aa3 100644 --- a/src/MANYBODY/pair_eam_fs.cpp +++ b/src/MANYBODY/pair_eam_fs.cpp @@ -33,7 +33,6 @@ using namespace LAMMPS_NS; PairEAMFS::PairEAMFS(LAMMPS *lmp) : PairEAM(lmp) { one_coeff = 1; - manybody_flag = 1; } /* ---------------------------------------------------------------------- diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp index f271bb0030..b87b941f4c 100644 --- a/src/MANYBODY/pair_eim.cpp +++ b/src/MANYBODY/pair_eim.cpp @@ -39,7 +39,6 @@ PairEIM::PairEIM(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; - manybody_flag = 1; setfl = NULL; nmax = 0; diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp index 5e7c6974c2..0e623c04b3 100644 --- a/src/MANYBODY/pair_lcbop.cpp +++ b/src/MANYBODY/pair_lcbop.cpp @@ -46,7 +46,6 @@ using namespace MathConst; PairLCBOP::PairLCBOP(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; one_coeff = 1; - manybody_flag = 1; ghostneigh = 1; maxlocal = 0; diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp index d3cc168389..6313f82471 100644 --- a/src/MANYBODY/pair_sw.cpp +++ b/src/MANYBODY/pair_sw.cpp @@ -43,7 +43,6 @@ PairSW::PairSW(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; - manybody_flag = 1; nelements = 0; elements = NULL; diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp index fbbe857f09..32e90ed38d 100644 --- a/src/MANYBODY/pair_tersoff.cpp +++ b/src/MANYBODY/pair_tersoff.cpp @@ -44,7 +44,6 @@ PairTersoff::PairTersoff(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; - manybody_flag = 1; nelements = 0; elements = NULL; diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp index bdfc9ea159..4a3b15898c 100644 --- a/src/MEAM/pair_meam.cpp +++ b/src/MEAM/pair_meam.cpp @@ -49,7 +49,6 @@ PairMEAM::PairMEAM(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; - manybody_flag = 1; nmax = 0; rho = rho0 = rho1 = rho2 = rho3 = frhop = NULL; diff --git a/src/REAX/pair_reax.cpp b/src/REAX/pair_reax.cpp index e8db8a2a3d..341aba65d7 100644 --- a/src/REAX/pair_reax.cpp +++ b/src/REAX/pair_reax.cpp @@ -48,7 +48,6 @@ PairREAX::PairREAX(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; - manybody_flag = 1; no_virial_fdotr_compute = 1; nextra = 14; diff --git a/src/USER-MISC/pair_edip.cpp b/src/USER-MISC/pair_edip.cpp index a9938f409a..cf33867624 100644 --- a/src/USER-MISC/pair_edip.cpp +++ b/src/USER-MISC/pair_edip.cpp @@ -55,7 +55,6 @@ PairEDIP::PairEDIP(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; - manybody_flag = 1; nelements = 0; elements = NULL; diff --git a/src/USER-MISC/pair_meam_spline.cpp b/src/USER-MISC/pair_meam_spline.cpp index c0260ab6f2..eed81986f9 100644 --- a/src/USER-MISC/pair_meam_spline.cpp +++ b/src/USER-MISC/pair_meam_spline.cpp @@ -49,7 +49,6 @@ PairMEAMSpline::PairMEAMSpline(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; - manybody_flag = 1; nelements = 0; elements = NULL; diff --git a/src/USER-MISC/pair_meam_sw_spline.cpp b/src/USER-MISC/pair_meam_sw_spline.cpp index fe13170e2d..79982017ac 100644 --- a/src/USER-MISC/pair_meam_sw_spline.cpp +++ b/src/USER-MISC/pair_meam_sw_spline.cpp @@ -47,7 +47,6 @@ PairMEAMSWSpline::PairMEAMSWSpline(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; - manybody_flag = 1; nelements = 0; elements = NULL; diff --git a/src/USER-MISC/pair_tersoff_table.cpp b/src/USER-MISC/pair_tersoff_table.cpp index a0dd0fcb04..36c08c9869 100644 --- a/src/USER-MISC/pair_tersoff_table.cpp +++ b/src/USER-MISC/pair_tersoff_table.cpp @@ -56,7 +56,6 @@ PairTersoffTable::PairTersoffTable(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; one_coeff = 1; - manybody_flag = 1; nelements = 0; elements = NULL; diff --git a/src/USER-REAXC/pair_reax_c.cpp b/src/USER-REAXC/pair_reax_c.cpp index 4c1eea4f53..ed76417060 100644 --- a/src/USER-REAXC/pair_reax_c.cpp +++ b/src/USER-REAXC/pair_reax_c.cpp @@ -61,7 +61,6 @@ PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; - manybody_flag = 1; ghostneigh = 1; system = (reax_system *) diff --git a/src/pair.cpp b/src/pair.cpp index 4841028f08..05237f7f3c 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -71,7 +71,6 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp) // pair_modify settings compute_flag = 1; - manybody_flag = 0; offset_flag = 0; mix_flag = GEOMETRIC; tail_flag = 0; @@ -156,12 +155,6 @@ void Pair::modify_params(int narg, char **arg) else if (strcmp(arg[iarg+1],"no") == 0) compute_flag = 0; else error->all(FLERR,"Illegal pair_modify command"); iarg += 2; - } else if (strcmp(arg[iarg],"manybody") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command"); - if (strcmp(arg[iarg+1],"yes") == 0) manybody_flag = 1; - else if (strcmp(arg[iarg+1],"no") == 0) manybody_flag = 0; - else error->all(FLERR,"Illegal pair_modify command"); - iarg += 2; } else error->all(FLERR,"Illegal pair_modify command"); } } @@ -179,22 +172,6 @@ void Pair::init() if (tail_flag && domain->nonperiodic && comm->me == 0) error->warning(FLERR,"Using pair tail corrections with nonperiodic system"); - // check if possible exclusions could invalidate the neighborlist. - if (manybody_flag && atom->molecular) { - int flag = 0; - if (atom->nbonds > 0 && force->special_lj[1] == 0.0 - && force->special_coul[1] == 0.0) flag = 1; - - if (atom->nangles > 0 && force->special_lj[2] == 0.0 - && force->special_coul[2] == 0.0) flag = 1; - - if (atom->ndihedrals > 0 && force->special_lj[3] == 0.0 - && force->special_coul[3] == 0.0) flag = 1; - - if (flag) - error->all(FLERR,"Using a manybody potential with exclusions"); - } - if (!allocated) error->all(FLERR,"All pair coeffs are not set"); // I,I coeffs must be set diff --git a/src/pair.h b/src/pair.h index 12ec549d28..c9b4628d12 100644 --- a/src/pair.h +++ b/src/pair.h @@ -95,7 +95,6 @@ class Pair : protected Pointers { unsigned int datamask_ext; int compute_flag; // 0 if skip compute() - int manybody_flag; // 1 if abort for manybody style with bonds Pair(class LAMMPS *); virtual ~Pair();