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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5349 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-12-01 16:59:10 +00:00
parent 401feb8078
commit e85b65f387
4 changed files with 91 additions and 1 deletions
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30
src/KSPACE/pair_buck_coul_long.cpp
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@ -287,6 +287,36 @@ double PairBuckCoulLong::init_one(int i, int j)
buck2[j][i] = buck2[i][j]; buck2[j][i] = buck2[i][j];
offset[j][i] = offset[i][j]; offset[j][i] = offset[i][j];
// compute I,J contribution to long-range tail correction
// count total # of atoms of type I and J via Allreduce
if (tail_flag) {
int *type = atom->type;
int nlocal = atom->nlocal;
double count[2],all[2];
count[0] = count[1] = 0.0;
for (int k = 0; k < nlocal; k++) {
if (type[k] == i) count[0] += 1.0;
if (type[k] == j) count[1] += 1.0;
}
MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
double PI = 4.0*atan(1.0);
double rho1 = rho[i][j];
double rho2 = rho1*rho1;
double rho3 = rho2*rho1;
double rc = cut_lj[i][j];
double rc2 = rc*rc;
double rc3 = rc2*rc;
etail_ij = 2.0*PI*all[0]*all[1]*
(a[i][j]*exp(-rc/rho1)*rho1*(rc2 + 2.0*rho1*rc + 2.0*rho2) -
c[i][j]/(3.0*rc3));
ptail_ij = (-1/3.0)*2.0*PI*all[0]*all[1]*
(-a[i][j]*exp(-rc/rho1)*
(rc3 + 3.0*rho1*rc2 + 6.0*rho2*rc + 6.0*rho3) + 2.0*c[i][j]/rc3);
}
return cut; return cut;
} }

2
src/fix_wall_reflect.cpp
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@ -213,7 +213,7 @@ void FixWallReflect::post_integrate()
v[i][dim] = -v[i][dim]; v[i][dim] = -v[i][dim];
} }
} else { } else {
if (x[i][0] > coord) { if (x[i][dim] > coord) {
x[i][dim] = coord - (x[i][dim] - coord); x[i][dim] = coord - (x[i][dim] - coord);
v[i][dim] = -v[i][dim]; v[i][dim] = -v[i][dim];
} }

30
src/pair_buck.cpp
View File

@ -242,6 +242,36 @@ double PairBuck::init_one(int i, int j)
buck2[j][i] = buck2[i][j]; buck2[j][i] = buck2[i][j];
offset[j][i] = offset[i][j]; offset[j][i] = offset[i][j];
// compute I,J contribution to long-range tail correction
// count total # of atoms of type I and J via Allreduce
if (tail_flag) {
int *type = atom->type;
int nlocal = atom->nlocal;
double count[2],all[2];
count[0] = count[1] = 0.0;
for (int k = 0; k < nlocal; k++) {
if (type[k] == i) count[0] += 1.0;
if (type[k] == j) count[1] += 1.0;
}
MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
double PI = 4.0*atan(1.0);
double rho1 = rho[i][j];
double rho2 = rho1*rho1;
double rho3 = rho2*rho1;
double rc = cut[i][j];
double rc2 = rc*rc;
double rc3 = rc2*rc;
etail_ij = 2.0*PI*all[0]*all[1]*
(a[i][j]*exp(-rc/rho1)*rho1*(rc2 + 2.0*rho1*rc + 2.0*rho2) -
c[i][j]/(3.0*rc3));
ptail_ij = (-1/3.0)*2.0*PI*all[0]*all[1]*
(-a[i][j]*exp(-rc/rho1)*
(rc3 + 3.0*rho1*rc2 + 6.0*rho2*rc + 6.0*rho3) + 2.0*c[i][j]/rc3);
}
return cut[i][j]; return cut[i][j];
} }

30
src/pair_buck_coul_cut.cpp
View File

@ -296,6 +296,36 @@ double PairBuckCoulCut::init_one(int i, int j)
buck2[j][i] = buck2[i][j]; buck2[j][i] = buck2[i][j];
offset[j][i] = offset[i][j]; offset[j][i] = offset[i][j];
// compute I,J contribution to long-range tail correction
// count total # of atoms of type I and J via Allreduce
if (tail_flag) {
int *type = atom->type;
int nlocal = atom->nlocal;
double count[2],all[2];
count[0] = count[1] = 0.0;
for (int k = 0; k < nlocal; k++) {
if (type[k] == i) count[0] += 1.0;
if (type[k] == j) count[1] += 1.0;
}
MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
double PI = 4.0*atan(1.0);
double rho1 = rho[i][j];
double rho2 = rho1*rho1;
double rho3 = rho2*rho1;
double rc = cut_lj[i][j];
double rc2 = rc*rc;
double rc3 = rc2*rc;
etail_ij = 2.0*PI*all[0]*all[1]*
(a[i][j]*exp(-rc/rho1)*rho1*(rc2 + 2.0*rho1*rc + 2.0*rho2) -
c[i][j]/(3.0*rc3));
ptail_ij = (-1/3.0)*2.0*PI*all[0]*all[1]*
(-a[i][j]*exp(-rc/rho1)*
(rc3 + 3.0*rho1*rc2 + 6.0*rho2*rc + 6.0*rho3) + 2.0*c[i][j]/rc3);
}
return cut; return cut;
} }