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fix apip_atom_weight -> fix atom_weight/apip

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This commit is contained in:
David Immel
2025-06-05 13:22:13 +02:00
parent b6a57c2480
commit 1d5efd05bd
5 changed files with 40 additions and 40 deletions
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4
src/.gitignore vendored
View File

@ -131,8 +131,8 @@
/pair_pace_apip_precise.h
/pair_pace_apip_fast.cpp
/pair_pace_apip_fast.h
/fix_apip_atom_weight.cpp
/fix_apip_atom_weight.h
/fix_atom_weight_apip.cpp
/fix_atom_weight_apip.h
/pair_pod.cpp

60
src/APIP/fix_apip_atom_weight.cpp → src/APIP/fix_atom_weight_apip.cpp
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@ -14,7 +14,7 @@
Contributing author: David Immel (d.immel@fz-juelich.de, FZJ, Germany)
------------------------------------------------------------------------- */
#include "fix_apip_atom_weight.h"
#include "fix_atom_weight_apip.h"
#include "atom.h"
#include "atom_vec_apip.h"
@ -31,7 +31,7 @@
using namespace LAMMPS_NS;
using namespace FixConst;
FixApipAtomWeight::FixApipAtomWeight(LAMMPS *lmp, int narg, char **arg) :
FixAtomWeightAPIP::FixAtomWeightAPIP(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg), fixstore(nullptr), time_simple_extract_name(nullptr),
time_complex_extract_name(nullptr), time_lambda_extract_name(nullptr),
time_group_extract_name(nullptr), time_group_name(nullptr), fix_lambda(nullptr),
@ -95,7 +95,7 @@ FixApipAtomWeight::FixApipAtomWeight(LAMMPS *lmp, int narg, char **arg) :
time_group_name = utils::strdup(arg[8]);
time_group_i = group->find(time_group_name);
if (time_group_i == -1)
error->all(FLERR, "apip_atom_weight: group {} does not exist", time_group_name);
error->all(FLERR, "atom_weight/apip: group {} does not exist", time_group_name);
time_group_bit = group->bitmask[time_group_i];
// parse remaining arguments
@ -103,19 +103,19 @@ FixApipAtomWeight::FixApipAtomWeight(LAMMPS *lmp, int narg, char **arg) :
if (strcmp(arg[iarg], "no_rescale") == 0) {
rescale_work = false;
} else {
error->all(FLERR, "apip_atom_weight: unknown argument {}", arg[iarg]);
error->all(FLERR, "atom_weight/apip: unknown argument {}", arg[iarg]);
}
}
// check arguments
if (nevery < 1) error->all(FLERR, "apip_atom_weight: nevery > 0 required");
if (nevery < 1) error->all(FLERR, "atom_weight/apip: nevery > 0 required");
if (!atom->apip_lambda_required_flag)
error->all(FLERR, "apip_atom_weight: atomic style with lambda_required required");
error->all(FLERR, "atom_weight/apip: atomic style with lambda_required required");
if (time_simple_extract_name || time_complex_extract_name || time_group_extract_name ||
time_lambda_extract_name) {
if (force->pair == nullptr)
error->all(FLERR, "apip_atom_weight: extract requires a defined pair style");
error->all(FLERR, "atom_weight/apip: extract requires a defined pair style");
}
int useless_dim = -1;
@ -123,42 +123,42 @@ FixApipAtomWeight::FixApipAtomWeight(LAMMPS *lmp, int narg, char **arg) :
if (time_simple_extract_name) {
if (force->pair->extract(time_simple_extract_name, useless_dim) == nullptr)
error->all(FLERR, "apip_atom_weight: simple time cannot be extracted with {} from {}",
error->all(FLERR, "atom_weight/apip: simple time cannot be extracted with {} from {}",
time_simple_extract_name, force->pair_style);
} else {
if (time_simple_atom < 0)
error->all(FLERR, "apip_atom_weight: time_simple_atom needs to be non-negative instead of {}",
error->all(FLERR, "atom_weight/apip: time_simple_atom needs to be non-negative instead of {}",
time_simple_atom);
}
if (time_complex_extract_name) {
if (force->pair->extract(time_complex_extract_name, useless_dim) == nullptr)
error->all(FLERR, "apip_atom_weight: complex time cannot be extracted with {} from {}",
error->all(FLERR, "atom_weight/apip: complex time cannot be extracted with {} from {}",
time_complex_extract_name, force->pair_style);
} else {
if (time_complex_atom < 0)
error->all(FLERR,
"apip_atom_weight: time_complex_atom needs to be non-negative instead of {}",
"atom_weight/apip: time_complex_atom needs to be non-negative instead of {}",
time_complex_atom);
}
if (time_group_extract_name) {
if (force->pair->extract(time_group_extract_name, useless_dim) == nullptr)
error->all(FLERR, "apip_atom_weight: group time cannot be extracted with {} from {}",
error->all(FLERR, "atom_weight/apip: group time cannot be extracted with {} from {}",
time_group_extract_name, force->pair_style);
} else {
if (time_group_atom < 0)
error->all(FLERR, "apip_atom_weight: time_group_atom needs to be non-negative instead of {}",
error->all(FLERR, "atom_weight/apip: time_group_atom needs to be non-negative instead of {}",
time_group_atom);
}
if (time_lambda_extract_name) {
if (force->pair->extract(time_lambda_extract_name, useless_dim) == nullptr)
error->all(FLERR, "apip_atom_weight: lambda time cannot be extracted with {} from {}",
error->all(FLERR, "atom_weight/apip: lambda time cannot be extracted with {} from {}",
time_lambda_extract_name, force->pair_style);
} else {
if (time_lambda_atom < 0)
error->all(FLERR, "apip_atom_weight: time_lambda_atom needs to be non-negative instead of {}",
error->all(FLERR, "atom_weight/apip: time_lambda_atom needs to be non-negative instead of {}",
time_lambda_atom);
}
@ -190,7 +190,7 @@ FixApipAtomWeight::FixApipAtomWeight(LAMMPS *lmp, int narg, char **arg) :
* Deconstructor. Delete allocated memory.
*/
FixApipAtomWeight::~FixApipAtomWeight()
FixAtomWeightAPIP::~FixAtomWeightAPIP()
{
delete ap_timer;
delete[] time_simple_extract_name;
@ -209,7 +209,7 @@ FixApipAtomWeight::~FixApipAtomWeight()
* fix could already be allocated if fix balance is re-specified
*/
void FixApipAtomWeight::post_constructor()
void FixAtomWeightAPIP::post_constructor()
{
std::string cmd;
cmd = id;
@ -228,7 +228,7 @@ void FixApipAtomWeight::post_constructor()
* @return mask
*/
int FixApipAtomWeight::setmask()
int FixAtomWeightAPIP::setmask()
{
int mask = 0;
mask |= PRE_EXCHANGE;
@ -241,13 +241,13 @@ int FixApipAtomWeight::setmask()
* Initialise calculated variables and setup timer objects.
*/
void FixApipAtomWeight::init()
void FixAtomWeightAPIP::init()
{
int counter = 0;
for (int i = 0; i < modify->nfix; i++) {
if (strcmp(modify->fix[i]->style, "apip_atom_weight") == 0) counter++;
if (strcmp(modify->fix[i]->style, "atom_weight/apip") == 0) counter++;
}
if (counter > 1) error->all(FLERR, "More than one apip_atom_weight fix");
if (counter > 1) error->all(FLERR, "More than one atom_weight/apip fix");
// get ptr to fix lambda
counter = 0;
@ -267,7 +267,7 @@ void FixApipAtomWeight::init()
// The remaining fixes are called after fix atom_load_lambda and ,thus, are not of interest.
break;
} else if (ifix->box_change == BOX_CHANGE_DOMAIN) {
error->all(FLERR, "apip_atom_weight: fix {} should come after fix {}", ifix->id, id);
error->all(FLERR, "atom_weight/apip: fix {} should come after fix {}", ifix->id, id);
}
}
@ -275,7 +275,7 @@ void FixApipAtomWeight::init()
if (time_group_name) {
time_group_i = group->find(time_group_name);
if (time_group_i == -1)
error->all(FLERR, "apip_atom_weight: group {} does not exist", time_group_name);
error->all(FLERR, "atom_weight/apip: group {} does not exist", time_group_name);
time_group_bit = group->bitmask[time_group_i];
}
@ -288,7 +288,7 @@ void FixApipAtomWeight::init()
* Set 1 as initial weight as no forces have been calculated yet.
*/
void FixApipAtomWeight::setup_pre_exchange()
void FixAtomWeightAPIP::setup_pre_exchange()
{
// fix balance rebalances in setup_pre_exchange.
// setup_pre_exchange is called prior to force-calculations.
@ -315,7 +315,7 @@ void FixApipAtomWeight::setup_pre_exchange()
* The atoms do not need to migrate with atoms any more.
*/
void FixApipAtomWeight::setup_pre_force(int /*vflag*/)
void FixAtomWeightAPIP::setup_pre_force(int /*vflag*/)
{
fixstore->disable = 1;
// Atoms are with their weights now.
@ -327,7 +327,7 @@ void FixApipAtomWeight::setup_pre_force(int /*vflag*/)
* Compute weight of particles for load balancing.
*/
void FixApipAtomWeight::pre_exchange()
void FixAtomWeightAPIP::pre_exchange()
{
if (update->ntimestep % peratom_freq != 0) { return; }
@ -338,7 +338,7 @@ void FixApipAtomWeight::pre_exchange()
* Update output pointer for output.
*/
void FixApipAtomWeight::end_of_step()
void FixAtomWeightAPIP::end_of_step()
{
if (update->ntimestep % peratom_freq != 0) { return; }
@ -357,7 +357,7 @@ void FixApipAtomWeight::end_of_step()
* @note updates particle number and time variables of this class.
*/
void FixApipAtomWeight::calc_work_per_particle()
void FixAtomWeightAPIP::calc_work_per_particle()
{
// calculating twice would destroy time measurements
if (update->ntimestep == last_calc) { return; }
@ -451,7 +451,7 @@ void FixApipAtomWeight::calc_work_per_particle()
const int histlen_lambda_input =
*((int *) fix_lambda->extract("fix_lambda:lambda_input_history_len", dim));
if (lambda_input_history == nullptr || histlen_lambda_input < 1)
error->all(FLERR, "apip_atom_weight: extracting fix_lambda:lambda_input_history failed");
error->all(FLERR, "atom_weight/apip: extracting fix_lambda:lambda_input_history failed");
for (int i = 0; i < nlocal; i++) {
if (lambda_input_history[i][histlen_lambda_input + 1] != 1) {
@ -485,7 +485,7 @@ void FixApipAtomWeight::calc_work_per_particle()
* 4th: time per lambda calculation
*/
double FixApipAtomWeight::compute_vector(int i)
double FixAtomWeightAPIP::compute_vector(int i)
{
if (i < size_vector) return avg_time_atom[i];
return 0;

12
src/APIP/fix_apip_atom_weight.h → src/APIP/fix_atom_weight_apip.h
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@ -16,12 +16,12 @@
#ifdef FIX_CLASS
// clang-format off
FixStyle(apip_atom_weight,FixApipAtomWeight);
FixStyle(atom_weight/apip,FixAtomWeightAPIP);
// clang-format on
#else
#ifndef LMP_FIX_APIP_ATOM_WEIGHT_H
#define LMP_FIX_APIP_ATOM_WEIGHT_H
#ifndef LMP_FIX_ATOM_WEIGHT_APIP_H
#define LMP_FIX_ATOM_WEIGHT_APIP_H
#include "fix.h"
#include "pointers.h"
@ -49,10 +49,10 @@ class APIPtimer : protected Pointers {
* Fix to compute an atomic wegiht that can be used to load-balance an adaptive-precision potential.
*/
class FixApipAtomWeight : public Fix {
class FixAtomWeightAPIP : public Fix {
public:
FixApipAtomWeight(class LAMMPS *, int, char **);
~FixApipAtomWeight() override;
FixAtomWeightAPIP(class LAMMPS *, int, char **);
~FixAtomWeightAPIP() override;
int setmask() override;
void post_constructor() override;
void init() override;

2
src/APIP/pair_lambda_input.cpp
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@ -167,7 +167,7 @@ double PairLambdaInput::init_one(int i, int j)
/**
* Compute lambda_input and write it to atom->apip_lambda_input.
* Count the number of computations and measure the compute time for
* fix apip_atom_weight.
* fix atom_weight/apip.
*/
int PairLambdaInput::calculate_lambda_input()

2
src/APIP/pair_lambda_input_csp.cpp
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@ -100,7 +100,7 @@ void PairLambdaInputCsp::settings(int narg, char **arg)
/**
* Compute CSP and write it to atom->apip_lambda_input.
* Count the number of computations and measure the compute time for
* fix apip_atom_weight.
* fix atom_weight/apip.
*/
int PairLambdaInputCsp::calculate_lambda_input()