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Removed unused local RNG and restructured reading of command options

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This commit is contained in:
Jacob Tavenner
2025-01-28 18:51:07 -07:00
parent dbc930c756
commit e6986cbc06
2 changed files with 23 additions and 40 deletions
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59
src/MC/fix_neighbor_swap.cpp
View File

@ -66,7 +66,7 @@ static const char cite_fix_neighbor_swap_c[] =
FixNeighborSwap::FixNeighborSwap(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg), region(nullptr), idregion(nullptr), type_list(nullptr), qtype(nullptr),
c_voro(nullptr), voro_neighbor_list(nullptr), sqrt_mass_ratio(nullptr),
local_swap_iatom_list(nullptr), random_equal(nullptr), random_unequal(nullptr), c_pe(nullptr)
local_swap_iatom_list(nullptr), random_equal(nullptr), c_pe(nullptr)
{
if (narg < 10) utils::missing_cmd_args(FLERR, "fix neighbor/swap", error);
@ -85,6 +85,17 @@ FixNeighborSwap::FixNeighborSwap(LAMMPS *lmp, int narg, char **arg) :
ncycles = utils::inumeric(FLERR, arg[4], false, lmp);
seed = utils::inumeric(FLERR, arg[5], false, lmp);
double temperature = utils::numeric(FLERR, arg[6], false, lmp);
r_0 = utils::inumeric(FLERR, arg[7], false, lmp);
// Voro compute check
int icompute = modify->find_compute(utils::strdup(arg[8]));
if (icompute < 0) error->all(FLERR, "Could not find neighbor compute ID");
c_voro = modify->compute[icompute];
if (c_voro->local_flag == 0)
error->all(FLERR, "Neighbor compute does not compute local info");
if (c_voro->size_local_cols != 3)
error->all(FLERR, "Neighbor compute does not give i, j, size as expected");
if (nevery <= 0) error->all(FLERR, "Illegal fix neighbor/swap command nevery value");
if (ncycles < 0) error->all(FLERR, "Illegal fix neighbor/swap command ncycles value");
@ -98,18 +109,12 @@ FixNeighborSwap::FixNeighborSwap(LAMMPS *lmp, int narg, char **arg) :
// read options from end of input line
options(narg - 7, &arg[7]);
if (voro_flag != 1) error->all(FLERR, "Voronoi compute required for fix neighbor/swap command");
options(narg - 8, &arg[8]);
// random number generator, same for all procs
random_equal = new RanPark(lmp, seed);
// random number generator, not the same for all procs
random_unequal = new RanPark(lmp, seed);
// set up reneighboring
force_reneighbor = 1;
@ -149,7 +154,6 @@ FixNeighborSwap::~FixNeighborSwap()
memory->destroy(local_swap_type_list);
delete[] idregion;
delete random_equal;
delete random_unequal;
}
/* ----------------------------------------------------------------------
@ -163,7 +167,6 @@ void FixNeighborSwap::options(int narg, char **arg)
ke_flag = 1;
diff_flag = 0;
rates_flag = 0;
voro_flag = 0;
nswaptypes = 0;
int iarg = 0;
@ -190,20 +193,6 @@ void FixNeighborSwap::options(int narg, char **arg)
nswaptypes++;
iarg++;
}
} else if (strcmp(arg[iarg], "voro") == 0) {
if (iarg + 2 > narg) error->all(FLERR, "Illegal fix neighbor/swap command");
int icompute = modify->find_compute(utils::strdup(arg[iarg + 1]));
if (icompute < 0) error->all(FLERR, "Could not find neighbor compute ID");
c_voro = modify->compute[icompute];
if (c_voro->local_flag == 0)
error->all(FLERR, "Neighbor compute does not compute local info");
if (c_voro->size_local_cols != 3)
error->all(FLERR, "Neighbor compute does not give i, j, size as expected");
voro_flag = 1;
iarg += 2;
} else if (strcmp(arg[iarg], "diff") == 0) {
if (iarg + 2 > narg) error->all(FLERR, "Illegal fix neighbor/swap command");
if (nswaptypes != 0) error->all(FLERR, "Illegal fix neighbor/swap command");
@ -630,7 +619,7 @@ void FixNeighborSwap::build_i_neighbor_list(int i_center)
if (diff_flag) {
// Calculate distance from i to each j, adjust probability of selection
// Get distance if own centr atom
// Get distance if own center atom
double r = INFINITY;
if (i_center >= 0) { double r = get_distance(x[temp_j], x[i_center]); }
@ -643,9 +632,9 @@ void FixNeighborSwap::build_i_neighbor_list(int i_center)
if (rates_flag) {
local_swap_probability[njswap_local] =
rate_list[type[temp_j] - 1] * exp(-MathSpecial::square(r / 3.0));
rate_list[type[temp_j] - 1] * exp(-MathSpecial::square(r / r_0));
} else {
local_swap_probability[njswap_local] = exp(-MathSpecial::square(r / 3.0));
local_swap_probability[njswap_local] = exp(-MathSpecial::square(r / r_0));
}
local_probability += local_swap_probability[njswap_local];
local_swap_type_list[njswap_local] = type[temp_j];
@ -668,9 +657,9 @@ void FixNeighborSwap::build_i_neighbor_list(int i_center)
if (rates_flag) {
local_swap_probability[njswap_local] =
rate_list[type[temp_j] - 1] * exp(-MathSpecial::square(r / 3.0));
rate_list[type[temp_j] - 1] * exp(-MathSpecial::square(r / r_0));
} else {
local_swap_probability[njswap_local] = exp(-MathSpecial::square(r / 3.0));
local_swap_probability[njswap_local] = exp(-MathSpecial::square(r / r_0));
}
local_probability += local_swap_probability[njswap_local];
@ -698,9 +687,9 @@ void FixNeighborSwap::build_i_neighbor_list(int i_center)
if (rates_flag) {
local_swap_probability[njswap_local] =
rate_list[type[temp_j] - 1] * exp(-MathSpecial::square(r / 3.0));
rate_list[type[temp_j] - 1] * exp(-MathSpecial::square(r / r_0));
} else {
local_swap_probability[njswap_local] = exp(-MathSpecial::square(r / 3.0));
local_swap_probability[njswap_local] = exp(-MathSpecial::square(r / r_0));
}
local_probability += local_swap_probability[njswap_local];
@ -724,9 +713,9 @@ void FixNeighborSwap::build_i_neighbor_list(int i_center)
if (rates_flag) {
local_swap_probability[njswap_local] =
rate_list[type[temp_j] - 1] * exp(-MathSpecial::square(r / 3.0));
rate_list[type[temp_j] - 1] * exp(-MathSpecial::square(r / r_0));
} else {
local_swap_probability[njswap_local] = exp(-MathSpecial::square(r / 3.0));
local_swap_probability[njswap_local] = exp(-MathSpecial::square(r / r_0));
}
local_probability += local_swap_probability[njswap_local];
@ -877,7 +866,6 @@ void FixNeighborSwap::write_restart(FILE *fp)
int n = 0;
double list[6];
list[n++] = random_equal->state();
list[n++] = random_unequal->state();
list[n++] = ubuf(next_reneighbor).d;
list[n++] = nswap_attempts;
list[n++] = nswap_successes;
@ -902,9 +890,6 @@ void FixNeighborSwap::restart(char *buf)
seed = static_cast<int>(list[n++]);
random_equal->reset(seed);
seed = static_cast<int>(list[n++]);
random_unequal->reset(seed);
next_reneighbor = (bigint) ubuf(list[n++]).i;
nswap_attempts = static_cast<int>(list[n++]);

4
src/MC/fix_neighbor_swap.h
View File

@ -43,7 +43,6 @@ class FixNeighborSwap : public Fix {
int ke_flag; // yes = conserve ke, no = do not conserve ke
int diff_flag; // yes = simulate diffusion of central atom, no = swap only to certain types
int rates_flag; // yes = use modified type rates, no = swap rates are equivilent across types
int voro_flag; // yes = use given voronoi calculation, no = use internal voronoi calculation
int ncycles;
int niswap, njswap; // # of i,j swap atoms on all procs
int niswap_local, njswap_local; // # of swap atoms on this proc
@ -67,7 +66,7 @@ class FixNeighborSwap : public Fix {
bool unequal_cutoffs;
int atom_swap_nmax;
double beta;
double beta, r_0;
double local_probability; // Total swap probability stored on this proc
double global_probability; // Total swap probability across all proc
double prev_probability; // Swap probability on proc < this proc
@ -81,7 +80,6 @@ class FixNeighborSwap : public Fix {
double *local_swap_probability;
class RanPark *random_equal;
class RanPark *random_unequal;
class Compute *c_voro;
class Compute *c_pe;