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Merge branch 'lmp_units' of github.com:Yi-FanLi/deepmd-kit into lmp_u…
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@Yi-FanLi
Yi-FanLi committed Sep 10, 2023
2 parents cf91b8d + dcc6c8c commit 66de611
Showing 1 changed file with 44 additions and 22 deletions.
66 changes: 44 additions & 22 deletions source/lmp/pair_deepmd.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -346,7 +346,8 @@ PairDeepMD::PairDeepMD(LAMMPS *lmp)
}
if (strcmp(update->unit_style, "lj") == 0) {
error->all(FLERR,
"Pair deepmd does not support unit style lj. Please use other unit styles like metal or real unit instead. You may set it by "
"Pair deepmd does not support unit style lj. Please use other "
"unit styles like metal or real unit instead. You may set it by "
"\"units metal\" or \"units real\"");
}
ener_unit_cvt_factor = force->boltz / 8.617343e-5;
Expand Down Expand Up @@ -485,7 +486,8 @@ void PairDeepMD::compute(int eflag, int vflag) {
// get coord
for (int ii = 0; ii < nall; ++ii) {
for (int dd = 0; dd < 3; ++dd) {
dcoord[ii * 3 + dd] = (x[ii][dd] - domain->boxlo[dd]) / dist_unit_cvt_factor;
dcoord[ii * 3 + dd] =
(x[ii][dd] - domain->boxlo[dd]) / dist_unit_cvt_factor;
}
}

Expand Down Expand Up @@ -595,15 +597,24 @@ void PairDeepMD::compute(int eflag, int vflag) {
// vatom[ii][3] += 1.0 * dvatom[9*ii+3];
// vatom[ii][4] += 1.0 * dvatom[9*ii+6];
// vatom[ii][5] += 1.0 * dvatom[9*ii+7];
cvatom[ii][0] += scale[1][1] * dvatom[9 * ii + 0] * ener_unit_cvt_factor; // xx
cvatom[ii][1] += scale[1][1] * dvatom[9 * ii + 4] * ener_unit_cvt_factor; // yy
cvatom[ii][2] += scale[1][1] * dvatom[9 * ii + 8] * ener_unit_cvt_factor; // zz
cvatom[ii][3] += scale[1][1] * dvatom[9 * ii + 3] * ener_unit_cvt_factor; // xy
cvatom[ii][4] += scale[1][1] * dvatom[9 * ii + 6] * ener_unit_cvt_factor; // xz
cvatom[ii][5] += scale[1][1] * dvatom[9 * ii + 7] * ener_unit_cvt_factor; // yz
cvatom[ii][6] += scale[1][1] * dvatom[9 * ii + 1] * ener_unit_cvt_factor; // yx
cvatom[ii][7] += scale[1][1] * dvatom[9 * ii + 2] * ener_unit_cvt_factor; // zx
cvatom[ii][8] += scale[1][1] * dvatom[9 * ii + 5] * ener_unit_cvt_factor; // zy
cvatom[ii][0] +=
scale[1][1] * dvatom[9 * ii + 0] * ener_unit_cvt_factor; // xx
cvatom[ii][1] +=
scale[1][1] * dvatom[9 * ii + 4] * ener_unit_cvt_factor; // yy
cvatom[ii][2] +=
scale[1][1] * dvatom[9 * ii + 8] * ener_unit_cvt_factor; // zz
cvatom[ii][3] +=
scale[1][1] * dvatom[9 * ii + 3] * ener_unit_cvt_factor; // xy
cvatom[ii][4] +=
scale[1][1] * dvatom[9 * ii + 6] * ener_unit_cvt_factor; // xz
cvatom[ii][5] +=
scale[1][1] * dvatom[9 * ii + 7] * ener_unit_cvt_factor; // yz
cvatom[ii][6] +=
scale[1][1] * dvatom[9 * ii + 1] * ener_unit_cvt_factor; // yx
cvatom[ii][7] +=
scale[1][1] * dvatom[9 * ii + 2] * ener_unit_cvt_factor; // zx
cvatom[ii][8] +=
scale[1][1] * dvatom[9 * ii + 5] * ener_unit_cvt_factor; // zy
}
}
}
Expand Down Expand Up @@ -647,15 +658,24 @@ void PairDeepMD::compute(int eflag, int vflag) {
// vatom[ii][3] += 1.0 * dvatom[9*ii+3];
// vatom[ii][4] += 1.0 * dvatom[9*ii+6];
// vatom[ii][5] += 1.0 * dvatom[9*ii+7];
cvatom[ii][0] += scale[1][1] * dvatom[9 * ii + 0] * ener_unit_cvt_factor; // xx
cvatom[ii][1] += scale[1][1] * dvatom[9 * ii + 4] * ener_unit_cvt_factor; // yy
cvatom[ii][2] += scale[1][1] * dvatom[9 * ii + 8] * ener_unit_cvt_factor; // zz
cvatom[ii][3] += scale[1][1] * dvatom[9 * ii + 3] * ener_unit_cvt_factor; // xy
cvatom[ii][4] += scale[1][1] * dvatom[9 * ii + 6] * ener_unit_cvt_factor; // xz
cvatom[ii][5] += scale[1][1] * dvatom[9 * ii + 7] * ener_unit_cvt_factor; // yz
cvatom[ii][6] += scale[1][1] * dvatom[9 * ii + 1] * ener_unit_cvt_factor; // yx
cvatom[ii][7] += scale[1][1] * dvatom[9 * ii + 2] * ener_unit_cvt_factor; // zx
cvatom[ii][8] += scale[1][1] * dvatom[9 * ii + 5] * ener_unit_cvt_factor; // zy
cvatom[ii][0] +=
scale[1][1] * dvatom[9 * ii + 0] * ener_unit_cvt_factor; // xx
cvatom[ii][1] +=
scale[1][1] * dvatom[9 * ii + 4] * ener_unit_cvt_factor; // yy
cvatom[ii][2] +=
scale[1][1] * dvatom[9 * ii + 8] * ener_unit_cvt_factor; // zz
cvatom[ii][3] +=
scale[1][1] * dvatom[9 * ii + 3] * ener_unit_cvt_factor; // xy
cvatom[ii][4] +=
scale[1][1] * dvatom[9 * ii + 6] * ener_unit_cvt_factor; // xz
cvatom[ii][5] +=
scale[1][1] * dvatom[9 * ii + 7] * ener_unit_cvt_factor; // yz
cvatom[ii][6] +=
scale[1][1] * dvatom[9 * ii + 1] * ener_unit_cvt_factor; // yx
cvatom[ii][7] +=
scale[1][1] * dvatom[9 * ii + 2] * ener_unit_cvt_factor; // zx
cvatom[ii][8] +=
scale[1][1] * dvatom[9 * ii + 5] * ener_unit_cvt_factor; // zy
}
}
if (out_freq > 0 && update->ntimestep % out_freq == 0) {
Expand Down Expand Up @@ -755,7 +775,8 @@ void PairDeepMD::compute(int eflag, int vflag) {
displacements, MPI_DOUBLE, 0, world);
if (rank == 0) {
for (int dd = 0; dd < all_nlocal; ++dd) {
std_f_all[tagrecv[dd] - 1] = stdfrecv[dd] * scale[1][1] * force_unit_cvt_factor;
std_f_all[tagrecv[dd] - 1] =
stdfrecv[dd] * scale[1][1] * force_unit_cvt_factor;
}
for (int dd = 0; dd < all_nlocal; ++dd) {
fp << " " << setw(18) << std_f_all[dd];
Expand Down Expand Up @@ -794,7 +815,8 @@ void PairDeepMD::compute(int eflag, int vflag) {
for (int ii = 0; ii < nall; ++ii) {
for (int dd = 0; dd < 3; ++dd) {
int new_idx = new_idx_map[ii];
f[ii][dd] += scale[1][1] * dforce[3 * new_idx + dd] * force_unit_cvt_factor;
f[ii][dd] +=
scale[1][1] * dforce[3 * new_idx + dd] * force_unit_cvt_factor;

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if (dtype[ii] < numb_types_spin && ii < nlocal) {
fm[ii][dd] += scale[1][1] * dforce[3 * (new_idx + nlocal) + dd] /
(hbar / spin_norm[dtype[ii]]) * force_unit_cvt_factor;

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