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Change final displace atom to reset atom to save on memory and computation

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This commit is contained in:
Sievers
2020-02-27 11:31:33 -07:00
parent 236535f61b
commit 35f4a62566
2 changed files with 10 additions and 7 deletions
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12
src/fix_numdiff.cpp
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@ -176,11 +176,9 @@ void FixNumDiff::calculate_forces(int vflag)
// store copy of current forces for owned and ghost atoms
double **x = atom->x;
double **f = atom->f;
int nlocal = atom->nlocal;
int nall = nlocal + atom->nghost;
double position;
for (i = 0; i < nall; i++)
for (j = 0; j < 3; j++) {
@ -206,7 +204,6 @@ void FixNumDiff::calculate_forces(int vflag)
if (!allflag) continue;
for (int idim = 0; idim < dimension; idim++) {
position = x[ilocal][idim];
displace_atom(ilocal,idim,1);
energy = update_energy(vflag);
if (ilocal >= 0 && ilocal < nlocal)
@ -219,7 +216,7 @@ void FixNumDiff::calculate_forces(int vflag)
numdiff_forces[ilocal][idim] *= denominator;
}
reset_atom_position(ilocal, idim, position);
reset_atom_position(ilocal, idim);
}
}
@ -242,10 +239,12 @@ void FixNumDiff::displace_atom(int ilocal, int idim, int magnitude)
double **x = atom->x;
int *sametag = atom->sametag;
int j = ilocal;
if (magnitude == 1) position = x[ilocal][idim];
x[ilocal][idim] += delta*magnitude;
while (sametag[j] >= 0) {
j = sametag[j];
if (magnitude == 1 && x[j][idim] != position) image = x[j][idim];
x[j][idim] += delta*magnitude;
}
}
@ -254,7 +253,7 @@ void FixNumDiff::displace_atom(int ilocal, int idim, int magnitude)
reset coord of all owned and ghost copies of ilocal (moved atom)
---------------------------------------------------------------------- */
void FixNumDiff::reset_atom_position(int ilocal, int idim, double position)
void FixNumDiff::reset_atom_position(int ilocal, int idim)
{
if (ilocal < 0) return;
@ -265,7 +264,8 @@ void FixNumDiff::reset_atom_position(int ilocal, int idim, double position)
while (sametag[j] >= 0) {
j = sametag[j];
x[j][idim] = position;
if (abs(x[j][idim]-position) < abs(x[j][idim]-image)) x[j][idim] = position;
else x[j][idim] = image;
}
}