ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8825 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2012-10-01 17:19:18 +00:00
parent ad11090106
commit ddd79fe599
3 changed files with 103 additions and 18 deletions
Download Patch File Download Diff File Expand all files Collapse all files

107
src/fix_efield.cpp
View File

@ -41,6 +41,13 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
{
if (narg != 6) error->all(FLERR,"Illegal fix efield command");
vector_flag = 1;
scalar_flag = 1;
size_vector = 3;
global_freq = 1;
extvector = 1;
extscalar = 1;
qe2f = force->qe2f;
xstr = ystr = zstr = NULL;
@ -71,6 +78,9 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
zstyle = CONSTANT;
}
force_flag = 0;
fsum[0] = fsum[1] = fsum[2] = fsum[3] = 0.0;
maxatom = 0;
efield = NULL;
}
@ -90,8 +100,10 @@ FixEfield::~FixEfield()
int FixEfield::setmask()
{
int mask = 0;
mask |= THERMO_ENERGY;
mask |= POST_FORCE;
mask |= POST_FORCE_RESPA;
mask |= MIN_POST_FORCE;
return mask;
}
@ -105,24 +117,24 @@ void FixEfield::init()
if (xstr) {
xvar = input->variable->find(xstr);
if (xvar < 0) error->all(FLERR,
"Variable name for fix efield does not exist");
if (xvar < 0)
error->all(FLERR,"Variable name for fix efield does not exist");
if (input->variable->equalstyle(xvar)) xstyle = EQUAL;
else if (input->variable->atomstyle(xvar)) xstyle = ATOM;
else error->all(FLERR,"Variable for fix efield is invalid style");
}
if (ystr) {
yvar = input->variable->find(ystr);
if (yvar < 0) error->all(FLERR,
"Variable name for fix efield does not exist");
if (yvar < 0)
error->all(FLERR,"Variable name for fix efield does not exist");
if (input->variable->equalstyle(yvar)) ystyle = EQUAL;
else if (input->variable->atomstyle(yvar)) ystyle = ATOM;
else error->all(FLERR,"Variable for fix efield is invalid style");
}
if (zstr) {
zvar = input->variable->find(zstr);
if (zvar < 0) error->all(FLERR,
"Variable name for fix efield does not exist");
if (zvar < 0)
error->all(FLERR,"Variable name for fix efield does not exist");
if (input->variable->equalstyle(zvar)) zstyle = EQUAL;
else if (input->variable->atomstyle(zvar)) zstyle = ATOM;
else error->all(FLERR,"Variable for fix efield is invalid style");
@ -151,6 +163,13 @@ void FixEfield::setup(int vflag)
}
}
/* ---------------------------------------------------------------------- */
void FixEfield::min_setup(int vflag)
{
post_force(vflag);
}
/* ----------------------------------------------------------------------
apply F = qE
------------------------------------------------------------------------- */
@ -170,12 +189,29 @@ void FixEfield::post_force(int vflag)
memory->create(efield,maxatom,3,"efield:efield");
}
// fsum[0] = "potential energy" for added force
// fsum[123] = extra force added to atoms
fsum[0] = fsum[1] = fsum[2] = fsum[3] = 0.0;
force_flag = 0;
double **x = atom->x;
double fx,fy,fz;
if (varflag == CONSTANT) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
f[i][0] += q[i]*ex;
f[i][1] += q[i]*ey;
f[i][2] += q[i]*ez;
fx = q[i]*ex;
fy = q[i]*ey;
fz = q[i]*ez;
f[i][0] += fx;
f[i][1] += fy;
f[i][2] += fz;
fsum[0] -= fx*x[i][0]+fy*x[i][1]+fz*x[i][2];
fsum[1] += fx;
fsum[2] += fy;
fsum[3] += fz;
}
// variable efield, wrap with clear/add
@ -198,12 +234,19 @@ void FixEfield::post_force(int vflag)
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (xstyle == ATOM) f[i][0] += qe2f * q[i]*efield[i][0];
else f[i][0] += q[i]*ex;
if (ystyle == ATOM) f[i][1] += qe2f * q[i]*efield[i][1];
else f[i][1] += q[i]*ey;
if (zstyle == ATOM) f[i][2] += qe2f * q[i]*efield[i][2];
else f[i][2] += q[i]*ez;
if (xstyle == ATOM) fx = qe2f * q[i]*efield[i][0];
else fx = q[i]*ex;
f[i][0] += fx;
fsum[1] += fx;
if (ystyle == ATOM) fy = qe2f * q[i]*efield[i][1];
else fy = q[i]*ey;
f[i][1] += fy;
fsum[2] += fy;
if (zstyle == ATOM) fz = qe2f * q[i]*efield[i][2];
else fz = q[i]*ez;
f[i][2] += fz;
fsum[3] += fz;
fsum[0] -= fx*x[i][0]+fy*x[i][1]+fz*x[i][2];
}
}
}
@ -215,6 +258,13 @@ void FixEfield::post_force_respa(int vflag, int ilevel, int iloop)
if (ilevel == nlevels_respa-1) post_force(vflag);
}
/* ---------------------------------------------------------------------- */
void FixEfield::min_post_force(int vflag)
{
post_force(vflag);
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
@ -225,3 +275,30 @@ double FixEfield::memory_usage()
if (varflag == ATOM) bytes = atom->nmax*3 * sizeof(double);
return bytes;
}
/* ----------------------------------------------------------------------
return energy added by fix
------------------------------------------------------------------------- */
double FixEfield::compute_scalar(void)
{
if (force_flag == 0) {
MPI_Allreduce(fsum,fsum_all,4,MPI_DOUBLE,MPI_SUM,world);
force_flag = 1;
}
return fsum_all[0];
}
/* ----------------------------------------------------------------------
return total extra force due to fix
------------------------------------------------------------------------- */
double FixEfield::compute_vector(int n)
{
if (force_flag == 0) {
MPI_Allreduce(fsum,fsum_all,4,MPI_DOUBLE,MPI_SUM,world);
force_flag = 1;
}
return fsum_all[n+1];
}

8
src/fix_efield.h
View File

@ -31,9 +31,13 @@ class FixEfield : public Fix {
int setmask();
void init();
void setup(int);
void min_setup(int);
void post_force(int);
void post_force_respa(int, int, int);
void min_post_force(int);
double memory_usage();
double compute_scalar();
double compute_vector(int);
private:
double ex,ey,ez;
@ -42,9 +46,13 @@ class FixEfield : public Fix {
int xvar,yvar,zvar,xstyle,ystyle,zstyle;
int nlevels_respa;
double qe2f;
double fdotx;
int maxatom;
double **efield;
int force_flag;
double fsum[4],fsum_all[4];
};
}