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Increase communication cutoff for TIP4P pair styles, if needed

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This avoids error of H atom not found when the O atom is a ghost.
This commit is contained in:
Axel Kohlmeyer
2022-10-12 16:16:09 -04:00
parent 05cf15b766
commit 3bf0595078
8 changed files with 82 additions and 27 deletions
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16
src/FEP/pair_lj_cut_tip4p_long_soft.cpp
View File

@ -20,8 +20,6 @@
#include "pair_lj_cut_tip4p_long_soft.h"
#include <cmath>
#include <cstring>
#include "angle.h"
#include "atom.h"
#include "bond.h"
@ -33,6 +31,8 @@
#include "memory.h"
#include "error.h"
#include <cmath>
#include <cstring>
using namespace LAMMPS_NS;
@ -460,9 +460,17 @@ void PairLJCutTIP4PLongSoft::init_style()
// set alpha parameter
double theta = force->angle->equilibrium_angle(typeA);
double blen = force->bond->equilibrium_distance(typeB);
const double theta = force->angle->equilibrium_angle(typeA);
const double blen = force->bond->equilibrium_distance(typeB);
alpha = qdist / (cos(0.5*theta) * blen);
const double mincut = cut_coul + qdist + blen + neighbor->skin;
if (comm->get_comm_cutoff() < mincut) {
if (comm->me == 0)
error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P pair style",
mincut);
comm->cutghostuser = mincut;
}
}
/* ----------------------------------------------------------------------

16
src/FEP/pair_tip4p_long_soft.cpp
View File

@ -20,8 +20,6 @@
#include "pair_tip4p_long_soft.h"
#include <cmath>
#include <cstring>
#include "angle.h"
#include "atom.h"
#include "bond.h"
@ -33,6 +31,8 @@
#include "memory.h"
#include "error.h"
#include <cmath>
#include <cstring>
using namespace LAMMPS_NS;
@ -417,9 +417,17 @@ void PairTIP4PLongSoft::init_style()
// set alpha parameter
double theta = force->angle->equilibrium_angle(typeA);
double blen = force->bond->equilibrium_distance(typeB);
const double theta = force->angle->equilibrium_angle(typeA);
const double blen = force->bond->equilibrium_distance(typeB);
alpha = qdist / (cos(0.5*theta) * blen);
const double mincut = cut_coul + qdist + blen + neighbor->skin;
if (comm->get_comm_cutoff() < mincut) {
if (comm->me == 0)
error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P pair style",
mincut);
comm->cutghostuser = mincut;
}
}
/* ----------------------------------------------------------------------

9
src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
View File

@ -186,12 +186,11 @@ void PairLJCutTIP4PLongGPU::init_style()
cut_coulsq = cut_coul * cut_coul;
double cut_coulplus = cut_coul + qdist + blen;
double cut_coulsqplus = cut_coulplus * cut_coulplus;
if (maxcut < cut_coulsqplus) { cell_size = cut_coulplus + neighbor->skin; }
if (comm->cutghostuser < cell_size) {
if (maxcut < cut_coulsqplus) cell_size = cut_coulplus + neighbor->skin;
if (comm->get_comm_cutoff() < cell_size) {
if (comm->me == 0)
error->warning(FLERR,
"Increasing communication cutoff from {:.8} to {:.8} for TIP4P GPU style",
comm->cutghostuser, cell_size);
error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P GPU style",
cell_size);
comm->cutghostuser = cell_size;
}

16
src/KSPACE/pair_lj_cut_tip4p_long.cpp
View File

@ -19,8 +19,6 @@
#include "pair_lj_cut_tip4p_long.h"
#include <cmath>
#include <cstring>
#include "angle.h"
#include "atom.h"
#include "bond.h"
@ -32,6 +30,8 @@
#include "memory.h"
#include "error.h"
#include <cmath>
#include <cstring>
using namespace LAMMPS_NS;
@ -474,9 +474,17 @@ void PairLJCutTIP4PLong::init_style()
// set alpha parameter
double theta = force->angle->equilibrium_angle(typeA);
double blen = force->bond->equilibrium_distance(typeB);
const double theta = force->angle->equilibrium_angle(typeA);
const double blen = force->bond->equilibrium_distance(typeB);
alpha = qdist / (cos(0.5*theta) * blen);
const double mincut = cut_coul + qdist + blen + neighbor->skin;
if (comm->get_comm_cutoff() < mincut) {
if (comm->me == 0)
error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P pair style",
mincut);
comm->cutghostuser = mincut;
}
}
/* ----------------------------------------------------------------------

16
src/KSPACE/pair_lj_long_tip4p_long.cpp
View File

@ -19,8 +19,6 @@
#include "pair_lj_long_tip4p_long.h"
#include <cmath>
#include <cstring>
#include "angle.h"
#include "atom.h"
#include "bond.h"
@ -32,6 +30,8 @@
#include "memory.h"
#include "error.h"
#include <cmath>
#include <cstring>
using namespace LAMMPS_NS;
@ -1489,9 +1489,17 @@ void PairLJLongTIP4PLong::init_style()
// set alpha parameter
double theta = force->angle->equilibrium_angle(typeA);
double blen = force->bond->equilibrium_distance(typeB);
const double theta = force->angle->equilibrium_angle(typeA);
const double blen = force->bond->equilibrium_distance(typeB);
alpha = qdist / (cos(0.5*theta) * blen);
const double mincut = cut_coul + qdist + blen + neighbor->skin;
if (comm->get_comm_cutoff() < mincut) {
if (comm->me == 0)
error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P pair style",
mincut);
comm->cutghostuser = mincut;
}
}
/* ----------------------------------------------------------------------

12
src/KSPACE/pair_tip4p_long.cpp
View File

@ -431,9 +431,17 @@ void PairTIP4PLong::init_style()
// set alpha parameter
double theta = force->angle->equilibrium_angle(typeA);
double blen = force->bond->equilibrium_distance(typeB);
const double theta = force->angle->equilibrium_angle(typeA);
const double blen = force->bond->equilibrium_distance(typeB);
alpha = qdist / (cos(0.5*theta) * blen);
const double mincut = cut_coul + qdist + blen + neighbor->skin;
if (comm->get_comm_cutoff() < mincut) {
if (comm->me == 0)
error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P pair style",
mincut);
comm->cutghostuser = mincut;
}
}
/* ----------------------------------------------------------------------

12
src/MOLECULE/pair_lj_cut_tip4p_cut.cpp
View File

@ -502,9 +502,17 @@ void PairLJCutTIP4PCut::init_style()
// set alpha parameter
double theta = force->angle->equilibrium_angle(typeA);
double blen = force->bond->equilibrium_distance(typeB);
const double theta = force->angle->equilibrium_angle(typeA);
const double blen = force->bond->equilibrium_distance(typeB);
alpha = qdist / (cos(0.5*theta) * blen);
const double mincut = cut_coul + qdist + blen + neighbor->skin;
if (comm->get_comm_cutoff() < mincut) {
if (comm->me == 0)
error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P pair style",
mincut);
comm->cutghostuser = mincut;
}
}
/* ----------------------------------------------------------------------

12
src/MOLECULE/pair_tip4p_cut.cpp
View File

@ -431,9 +431,17 @@ void PairTIP4PCut::init_style()
// set alpha parameter
double theta = force->angle->equilibrium_angle(typeA);
double blen = force->bond->equilibrium_distance(typeB);
const double theta = force->angle->equilibrium_angle(typeA);
const double blen = force->bond->equilibrium_distance(typeB);
alpha = qdist / (cos(0.5*theta) * blen);
const double mincut = cut_coul + qdist + blen + neighbor->skin;
if (comm->get_comm_cutoff() < mincut) {
if (comm->me == 0)
error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P pair style",
mincut);
comm->cutghostuser = mincut;
}
}
/* ----------------------------------------------------------------------