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Initialize setflag, n2b_coeff_array_size, n2b_knots_array_size, n3b_coeff_array_size, n3b_knots_array_size arrays to 0; fixed memory leaks; removed some dead code

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This commit is contained in:
Ajinkya Hire
2024-05-03 18:28:33 -04:00
parent a7f4fc1815
commit 1cfbc04586
1 changed files with 53 additions and 30 deletions
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83
src/ML-UF3/pair_uf3.cpp
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@ -205,6 +205,10 @@ void PairUF3::allocate()
for (int i = 1; i < num_of_elements + 1; i++) {
for (int j = 1; j < num_of_elements + 1; j++) {
cut_3b_list[i][j] = 0;
setflag[i][j] = 0;
n2b_coeff_array_size[i][j] = 0;
n2b_knots_array_size[i][j] = 0;
for (int k = 1; k < num_of_elements + 1; k++) {
cut_3b[i][j][k] = 0;
min_cut_3b[i][j][k][0] = 0;
@ -224,6 +228,15 @@ void PairUF3::allocate()
"pair:n3b_knots_array_size");
memory->create(n3b_coeff_array_size, tot_interaction_count_3b, 3,
"pair:n3b_coeff_array_size");
for (int i = 0; i < tot_interaction_count_3b; i++) {
n3b_coeff_array_size[i][0] = 0;
n3b_coeff_array_size[i][1] = 0;
n3b_coeff_array_size[i][2] = 0;
n3b_knots_array_size[i][0] = 0;
n3b_knots_array_size[i][1] = 0;
n3b_knots_array_size[i][2] = 0;
}
memory->create(neighshort, maxshort, "pair:neighshort");
@ -344,6 +357,10 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name)
ValueTokenizer fp5th_line(temp_line);
int num_coeff_2b = fp5th_line.next_int();
if (num_coeff_2b <= 0)
error->all(FLERR,
"UF3: 0 or negative number found for num_coeff_2b"
" on line {} of the potential file",line_counter);
n2b_coeff_array_size[itype][jtype] = num_coeff_2b;
n2b_coeff_array_size[jtype][itype] = num_coeff_2b;
max_num_coeff_2b = std::max(max_num_coeff_2b, num_coeff_2b);
@ -497,45 +514,44 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name)
} // while
//Create knot and coeff arrays
if (max_num_knots_2b > 0) {
memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1,
max_num_knots_2b, "pair:n2b_knots_array");
}
else
if (max_num_knots_2b <= 0)
error->all(FLERR,
"UF3: Error reading the size of 2B knot vector\n"
"Possibly no 2B UF3 potential block detected in {} file",
potf_name);
memory->destroy(n2b_knots_array);
memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1,
max_num_knots_2b, "pair:n2b_knots_array");
if (max_num_coeff_2b > 0) {
memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1,
max_num_coeff_2b, "pair:n2b_coeff_array");
}
else
if (max_num_coeff_2b <= 0)
error->all(FLERR,
"UF3: Error reading the size of 2B coeff vector\n"
"Possibly no 2B UF3 potential block detected in {} file",
potf_name);
if (pot_3b) {
if (max_num_knots_3b > 0)
memory->create(n3b_knots_array, tot_interaction_count_3b, 3,
max_num_knots_3b, "pair:n3b_knots_array");
memory->destroy(n2b_coeff_array);
memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1,
max_num_coeff_2b, "pair:n2b_coeff_array");
else
if (pot_3b) {
if (max_num_knots_3b <= 0)
error->all(FLERR,
"UF3: Error reading the size of 3B knot vector\n"
"Possibly no 3B UF3 potential block detected in {} file",
potf_name);
memory->destroy(n3b_knots_array);
memory->create(n3b_knots_array, tot_interaction_count_3b, 3,
max_num_knots_3b, "pair:n3b_knots_array");
if (max_num_coeff_3b > 0)
memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b,
max_num_coeff_3b, max_num_coeff_3b, "pair:n3b_coeff_array");
else
if (max_num_coeff_3b <= 0)
error->all(FLERR,
"UF3: Error reading the size of 3B coeff matrices\n"
"Possibly no 3B UF3 potential block detected in {} file",
potf_name);
memory->destroy(n3b_coeff_array);
memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b,
max_num_coeff_3b, max_num_coeff_3b, "pair:n3b_coeff_array");
}
//Go back to the begning of the file
@ -1180,6 +1196,8 @@ int PairUF3::get_starting_index_nonuniform_3b(int i, int j, int k, double r, int
void PairUF3::create_cached_constants_2b()
{
const int num_of_elements = atom->ntypes;
memory->destroy(cached_constants_2b);
memory->destroy(cached_constants_2b_deri);
memory->create(cached_constants_2b, num_of_elements + 1, num_of_elements + 1,
max_num_coeff_2b, 16, "pair:cached_constants_2b");
@ -1202,13 +1220,17 @@ void PairUF3::create_cached_constants_2b()
for (int i = 1; i < num_of_elements + 1; i++) {
for (int j = 1; j < num_of_elements + 1; j++) {
//initialize coeff and knots for derivative
double* knots_for_deri = new double[n2b_knots_array_size[i][j]-2];
//double* knots_for_deri = new double[n2b_knots_array_size[i][j]-2];
double *knots_for_deri = nullptr;
memory->create(knots_for_deri, n2b_knots_array_size[i][j]-2, "pair:knots_for_deri");
for (int l = 1; l < n2b_knots_array_size[i][j] - 1; l++)
knots_for_deri[l-1] = n2b_knots_array[i][j][l];
double* coeff_for_deri = new double[n2b_coeff_array_size[i][j]-1];
//double* coeff_for_deri = new double[n2b_coeff_array_size[i][j]-1];
double *coeff_for_deri = nullptr;
memory->create(coeff_for_deri, n2b_coeff_array_size[i][j]-1, "pair:coeff_for_deri");
for (int l = 0; l < n2b_coeff_array_size[i][j] - 1; l++) {
double dntemp = 3 / (n2b_knots_array[i][j][l + 4] -
n2b_knots_array[i][j][l + 1]);
@ -1223,8 +1245,10 @@ void PairUF3::create_cached_constants_2b()
cached_constants_2b_deri[i][j][l][cc] = bspline_basis_deri.constants[cc];
}
}
delete[] knots_for_deri;
delete[] coeff_for_deri;
memory->destroy(knots_for_deri);
memory->destroy(coeff_for_deri);
//delete[] knots_for_deri;
//delete[] coeff_for_deri;
}
}
}
@ -1232,6 +1256,12 @@ void PairUF3::create_cached_constants_2b()
void PairUF3::create_cached_constants_3b()
{
const int num_of_elements = atom->ntypes;
memory->destroy(coeff_for_der_jk);
memory->destroy(coeff_for_der_ik);
memory->destroy(coeff_for_der_ij);
memory->destroy(cached_constants_3b);
memory->destroy(cached_constants_3b_deri);
memory->create(coeff_for_der_jk, tot_interaction_count_3b, max_num_coeff_3b,
max_num_coeff_3b, max_num_coeff_3b, "pair:coeff_for_der_jk");
@ -1607,9 +1637,6 @@ void PairUF3::compute(int eflag, int vflag)
basis_ik[3] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik][2];
basis_ik[3] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik][3];
//utils::logmesg(lmp,"UF3: basis_ik = {} {} {} {}\n",basis_ik[0],basis_ik[1],
// basis_ik[2],basis_ik[3]);
//--------------basis_jk
basis_jk[0] = cached_constants_3b[map_to][2][knot_start_index_jk - 3][12];
basis_jk[0] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk - 3][13];
@ -1635,10 +1662,6 @@ void PairUF3::compute(int eflag, int vflag)
basis_ij_der[0] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][6];
basis_ij_der[0] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][7];
basis_ij_der[0] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][8];
/*utils::logmesg(lmp,"UF3 cached_constants 2 = {} {} {}\n",
cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][6],
cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][7],
cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][8]);*/
basis_ij_der[1] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][3];
basis_ij_der[1] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][4];