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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10290 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-07-23 15:18:51 +00:00
parent 2584cbe902
commit 42408bc41d
6 changed files with 20 additions and 20 deletions
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4
src/KSPACE/pair_coul_long.cpp
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@ -48,6 +48,7 @@ PairCoulLong::PairCoulLong(LAMMPS *lmp) : Pair(lmp)
{ {
ewaldflag = pppmflag = 1; ewaldflag = pppmflag = 1;
ftable = NULL; ftable = NULL;
qdist = 0.0;
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -258,8 +259,7 @@ void PairCoulLong::init_style()
double PairCoulLong::init_one(int i, int j) double PairCoulLong::init_one(int i, int j)
{ {
scale[j][i] = scale[i][j]; scale[j][i] = scale[i][j];
return cut_coul+2.0*qdist;
return cut_coul;
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------

4
src/KSPACE/pair_coul_long.h
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@ -1,4 +1,4 @@
/* ---------------------------------------------------------------------- /* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov Steve Plimpton, sjplimp@sandia.gov
@ -41,7 +41,7 @@ class PairCoulLong : public Pair {
virtual void *extract(const char *, int &); virtual void *extract(const char *, int &);
protected: protected:
double cut_coul,cut_coulsq; double cut_coul,cut_coulsq,qdist;
double *cut_respa; double *cut_respa;
double g_ewald; double g_ewald;
double **scale; double **scale;

8
src/KSPACE/pair_lj_cut_tip4p_long.cpp
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@ -449,13 +449,13 @@ void PairLJCutTIP4PLong::settings(int narg, char **arg)
void PairLJCutTIP4PLong::init_style() void PairLJCutTIP4PLong::init_style()
{ {
if (atom->tag_enable == 0) if (atom->tag_enable == 0)
error->all(FLERR,"Pair style lj/cut/coul/long/tip4p requires atom IDs"); error->all(FLERR,"Pair style lj/cut/tip4p/long requires atom IDs");
if (!force->newton_pair) if (!force->newton_pair)
error->all(FLERR, error->all(FLERR,
"Pair style lj/cut/coul/long/tip4p requires newton pair on"); "Pair style lj/cut/tip4p/long requires newton pair on");
if (!atom->q_flag) if (!atom->q_flag)
error->all(FLERR, error->all(FLERR,
"Pair style lj/cut/coul/long/tip4p requires atom attribute q"); "Pair style lj/cut/tip4p/long requires atom attribute q");
if (force->bond == NULL) if (force->bond == NULL)
error->all(FLERR,"Must use a bond style with TIP4P potential"); error->all(FLERR,"Must use a bond style with TIP4P potential");
if (force->angle == NULL) if (force->angle == NULL)
@ -485,7 +485,7 @@ double PairLJCutTIP4PLong::init_one(int i, int j)
if ((i == typeH && epsilon[i][i] != 0.0) || if ((i == typeH && epsilon[i][i] != 0.0) ||
(j == typeH && epsilon[j][j] != 0.0)) (j == typeH && epsilon[j][j] != 0.0))
error->all(FLERR,"Water H epsilon must be 0.0 for " error->all(FLERR,"Water H epsilon must be 0.0 for "
"pair style lj/cut/coul/long/tip4p"); "pair style lj/cut/tip4p/long");
if (i == typeH || j == typeH) if (i == typeH || j == typeH)
cut_ljsq[j][i] = cut_ljsq[i][j] = 0.0; cut_ljsq[j][i] = cut_ljsq[i][j] = 0.0;

8
src/KSPACE/pair_lj_cut_tip4p_long.h
View File

@ -73,17 +73,17 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line. command-line option when running LAMMPS to see the offending line.
E: Pair style lj/cut/coul/long/tip4p requires atom IDs E: Pair style lj/cut/tip4p/long requires atom IDs
There are no atom IDs defined in the system and the TIP4P potential There are no atom IDs defined in the system and the TIP4P potential
requires them to find O,H atoms with a water molecule. requires them to find O,H atoms with a water molecule.
E: Pair style lj/cut/coul/long/tip4p requires newton pair on E: Pair style lj/cut/tip4p/long requires newton pair on
This is because the computation of constraint forces within a water This is because the computation of constraint forces within a water
molecule adds forces to atoms owned by other processors. molecule adds forces to atoms owned by other processors.
E: Pair style lj/cut/coul/long/tip4p requires atom attribute q E: Pair style lj/cut/tip4p/long requires atom attribute q
The atom style defined does not have these attributes. The atom style defined does not have these attributes.
@ -97,7 +97,7 @@ E: Must use an angle style with TIP4P potential
TIP4P potentials assume angles in water are constrained by a fix shake TIP4P potentials assume angles in water are constrained by a fix shake
command. command.
E: Water H epsilon must be 0.0 for pair style lj/cut/coul/long/tip4p E: Water H epsilon must be 0.0 for pair style lj/cut/tip4p/long
This is because LAMMPS does not compute the Lennard-Jones interactions This is because LAMMPS does not compute the Lennard-Jones interactions
with these particles for efficiency reasons. with these particles for efficiency reasons.

8
src/MOLECULE/pair_lj_cut_tip4p_cut.cpp
View File

@ -474,13 +474,13 @@ void PairLJCutTIP4PCut::coeff(int narg, char **arg)
void PairLJCutTIP4PCut::init_style() void PairLJCutTIP4PCut::init_style()
{ {
if (atom->tag_enable == 0) if (atom->tag_enable == 0)
error->all(FLERR,"Pair style lj/cut/coul/cut/tip4p requires atom IDs"); error->all(FLERR,"Pair style lj/cut/tip4p/cut requires atom IDs");
if (!force->newton_pair) if (!force->newton_pair)
error->all(FLERR, error->all(FLERR,
"Pair style lj/cut/coul/cut/tip4p requires newton pair on"); "Pair style lj/cut/tip4p/cut requires newton pair on");
if (!atom->q_flag) if (!atom->q_flag)
error->all(FLERR, error->all(FLERR,
"Pair style lj/cut/coul/cut/tip4p requires atom attribute q"); "Pair style lj/cut/tip4p/cut requires atom attribute q");
if (force->bond == NULL) if (force->bond == NULL)
error->all(FLERR,"Must use a bond style with TIP4P potential"); error->all(FLERR,"Must use a bond style with TIP4P potential");
if (force->angle == NULL) if (force->angle == NULL)
@ -563,7 +563,7 @@ double PairLJCutTIP4PCut::init_one(int i, int j)
if ((i == typeH && epsilon[i][i] != 0.0) || if ((i == typeH && epsilon[i][i] != 0.0) ||
(j == typeH && epsilon[j][j] != 0.0)) (j == typeH && epsilon[j][j] != 0.0))
error->all(FLERR,"Water H epsilon must be 0.0 for " error->all(FLERR,"Water H epsilon must be 0.0 for "
"pair style lj/cut/coul/long/tip4p"); "pair style lj/cut/tip4p/cut");
if (i == typeH || j == typeH) if (i == typeH || j == typeH)
cut_ljsq[j][i] = cut_ljsq[i][j] = 0.0; cut_ljsq[j][i] = cut_ljsq[i][j] = 0.0;

8
src/MOLECULE/pair_lj_cut_tip4p_cut.h
View File

@ -83,15 +83,15 @@ E: Incorrect args for pair coefficients
UNDOCUMENTED UNDOCUMENTED
E: Pair style lj/cut/coul/cut/tip4p requires atom IDs E: Pair style lj/cut/tip4p/cut requires atom IDs
UNDOCUMENTED UNDOCUMENTED
E: Pair style lj/cut/coul/cut/tip4p requires newton pair on E: Pair style lj/cut/tip4p/cut requires newton pair on
UNDOCUMENTED UNDOCUMENTED
E: Pair style lj/cut/coul/cut/tip4p requires atom attribute q E: Pair style lj/cut/tip4p/cut requires atom attribute q
UNDOCUMENTED UNDOCUMENTED
@ -103,7 +103,7 @@ E: Must use an angle style with TIP4P potential
UNDOCUMENTED UNDOCUMENTED
E: Water H epsilon must be 0.0 for pair style lj/cut/coul/long/tip4p E: Water H epsilon must be 0.0 for pair style lj/cut/tip4p/cut
UNDOCUMENTED UNDOCUMENTED