diff --git a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp index ce0090ce5e..f406965e9b 100644 --- a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp +++ b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp @@ -17,21 +17,20 @@ #include "pair_lj_switch3_coulgauss_long.h" -#include -#include #include "atom.h" #include "comm.h" +#include "error.h" #include "force.h" #include "kspace.h" -#include "update.h" -#include "respa.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "neigh_request.h" #include "math_const.h" #include "memory.h" -#include "error.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "update.h" +#include +#include using namespace LAMMPS_NS; using namespace MathConst; @@ -49,7 +48,6 @@ using namespace MathConst; PairLJSwitch3CoulGaussLong::PairLJSwitch3CoulGaussLong(LAMMPS *lmp) : Pair(lmp) { ewaldflag = pppmflag = 1; - respa_enable = 1; writedata = 1; ftable = nullptr; qdist = 0.0; @@ -170,8 +168,8 @@ void PairLJSwitch3CoulGaussLong::compute(int eflag, int vflag) expn2 = 0.0; erfc2 = 0.0; forcecoul2 = 0.0; - } - else { + prefactor2 = 0.0; + } else { rrij = lj2[itype][jtype]*r; expn2 = exp(-rrij*rrij); erfc2 = erfc(rrij); @@ -333,42 +331,19 @@ void PairLJSwitch3CoulGaussLong::init_style() if (!atom->q_flag) error->all(FLERR,"Pair style lj/switch3/coulgauss/long requires atom attribute q"); - // 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; - 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 = nullptr; - // insure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR,"Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; + neighbor->request(this,instance_me); + // setup force tables - if (ncoultablebits) init_tables(cut_coul,cut_respa); + if (ncoultablebits) init_tables(cut_coul,nullptr); } /* ---------------------------------------------------------------------- @@ -413,11 +388,6 @@ double PairLJSwitch3CoulGaussLong::init_one(int i, int j) lj4[j][i] = lj4[i][j]; offset[j][i] = offset[i][j]; - // check interior rRESPA cutoff - - if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3]) - error->all(FLERR,"Pair cutoff < Respa interior cutoff"); - // compute I,J contribution to long-range tail correction // count total # of atoms of type I and J via Allreduce diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp index 4416a7c932..64ea669a30 100644 --- a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp +++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp @@ -17,21 +17,20 @@ #include "pair_mm3_switch3_coulgauss_long.h" -#include -#include #include "atom.h" #include "comm.h" +#include "error.h" #include "force.h" #include "kspace.h" -#include "update.h" -#include "respa.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "neigh_request.h" #include "math_const.h" #include "memory.h" -#include "error.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "update.h" +#include +#include using namespace LAMMPS_NS; using namespace MathConst; @@ -49,7 +48,6 @@ using namespace MathConst; PairMM3Switch3CoulGaussLong::PairMM3Switch3CoulGaussLong(LAMMPS *lmp) : Pair(lmp) { ewaldflag = pppmflag = 1; - respa_enable = 1; writedata = 1; ftable = nullptr; qdist = 0.0; @@ -335,42 +333,19 @@ void PairMM3Switch3CoulGaussLong::init_style() if (!atom->q_flag) error->all(FLERR,"Pair style mm3/switch3/coulgauss/long requires atom attribute q"); - // 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; - 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 = nullptr; - // insure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR,"Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; + irequest = neighbor->request(this,instance_me); + // setup force tables - if (ncoultablebits) init_tables(cut_coul,cut_respa); + if (ncoultablebits) init_tables(cut_coul,nullptr); } /* ---------------------------------------------------------------------- @@ -414,11 +389,6 @@ double PairMM3Switch3CoulGaussLong::init_one(int i, int j) lj4[j][i] = lj4[i][j]; offset[j][i] = offset[i][j]; - // check interior rRESPA cutoff - - if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3]) - error->all(FLERR,"Pair cutoff < Respa interior cutoff"); - // compute I,J contribution to long-range tail correction // count total # of atoms of type I and J via Allreduce