jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
src/KSPACE/pair_coul_long.cpp
View File

@ -48,6 +48,7 @@ PairCoulLong::PairCoulLong(LAMMPS *lmp) : Pair(lmp)
{
ewaldflag = pppmflag = 1;
ftable = NULL;
qdist = 0.0;
}
/* ---------------------------------------------------------------------- */
@ -258,8 +259,7 @@ void PairCoulLong::init_style()
double PairCoulLong::init_one(int i, int j)
{
scale[j][i] = scale[i][j];
return cut_coul;
return cut_coul+2.0*qdist;
}
/* ----------------------------------------------------------------------

4
src/KSPACE/pair_coul_long.h
View File

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

8
src/KSPACE/pair_lj_cut_tip4p_long.cpp
View File

@ -449,13 +449,13 @@ void PairLJCutTIP4PLong::settings(int narg, char **arg)
void PairLJCutTIP4PLong::init_style()
{
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)
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)
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)
error->all(FLERR,"Must use a bond style with TIP4P potential");
if (force->angle == NULL)
@ -485,7 +485,7 @@ double PairLJCutTIP4PLong::init_one(int i, int j)
if ((i == typeH && epsilon[i][i] != 0.0) ||
(j == typeH && epsilon[j][j] != 0.0))
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)
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
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
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
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.
@ -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
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
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()
{
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)
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)
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)
error->all(FLERR,"Must use a bond style with TIP4P potential");
if (force->angle == NULL)
@ -563,7 +563,7 @@ double PairLJCutTIP4PCut::init_one(int i, int j)
if ((i == typeH && epsilon[i][i] != 0.0) ||
(j == typeH && epsilon[j][j] != 0.0))
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)
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
E: Pair style lj/cut/coul/cut/tip4p requires atom IDs
E: Pair style lj/cut/tip4p/cut requires atom IDs
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
E: Pair style lj/cut/coul/cut/tip4p requires atom attribute q
E: Pair style lj/cut/tip4p/cut requires atom attribute q
UNDOCUMENTED
@ -103,7 +103,7 @@ E: Must use an angle style with TIP4P potential
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