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

109
src/fix_efield.cpp
View File

@ -5,7 +5,7 @@
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
@ -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
------------------------------------------------------------------------- */
@ -224,4 +274,31 @@ double FixEfield::memory_usage()
double bytes = 0.0;
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];
}