forked from lijiext/lammps
remove flags and setup for multi-cutoff r-RESPA support which is missing
This commit is contained in:
Axel Kohlmeyer
parent
e7422a6bf7
commit
9ac246011e
|
|
@ -17,21 +17,20 @@
|
|||
|
||||
#include "pair_lj_switch3_coulgauss_long.h"
|
||||
|
||||
#include <cmath>
|
||||
#include <cstring>
|
||||
#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 <cmath>
|
||||
#include <cstring>
|
||||
|
||||
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
|
||||
|
||||
|
|
|
|||
|
|
@ -17,21 +17,20 @@
|
|||
|
||||
#include "pair_mm3_switch3_coulgauss_long.h"
|
||||
|
||||
#include <cmath>
|
||||
#include <cstring>
|
||||
#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 <cmath>
|
||||
#include <cstring>
|
||||
|
||||
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
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue