int main(int argc, char** argv)
{
initialize_global_variables();
int ret = init_mpi(&argc, &argv);
if (ret != POTFIT_SUCCESS) {
shutdown_mpi();
return EXIT_FAILURE;
}
read_input_files(argc, argv);
g_mpi.init_done = 1;
ret = broadcast_params_mpi();
switch (ret) {
case POTFIT_ERROR_MPI_CLEAN_EXIT:
shutdown_mpi();
return EXIT_SUCCESS;
case POTFIT_ERROR:
shutdown_mpi();
return EXIT_FAILURE;
}
g_calc.ndim = g_pot.opt_pot.idxlen;
g_calc.ndimtot = g_pot.opt_pot.len;
// main force vector, all forces, energies, stresses, etc. will be stored here
g_calc.force = (double*)Malloc(g_calc.mdim * sizeof(double));
// starting positions for the force vector
set_force_vector_pointers();
#if defined(APOT)
#if defined(MPI)
MPI_Bcast(g_pot.opt_pot.table, g_calc.ndimtot, MPI_DOUBLE, 0, MPI_COMM_WORLD);
#endif // MPI
update_calc_table(g_pot.opt_pot.table, g_pot.calc_pot.table, 1);
#endif // APOT
if (g_mpi.myid > 0) {
start_mpi_worker(g_calc.force);
} else {
#if defined(MPI)
if (g_mpi.num_cpus > g_config.nconf) {
warning("You are using more CPUs than you have configurations!\n");
warning("While this will not do any harm, you are wasting %d CPUs.\n",
g_mpi.num_cpus - g_config.nconf);
}
#endif // MPI
time_t start_time;
time_t end_time;
time(&start_time);
if (g_param.opt && g_calc.ndim > 0) {
run_optimization();
} else if (g_calc.ndim == 0) {
printf(
"\nOptimization disabled due to 0 free parameters. Calculating "
"errors.\n");
} else {
printf("\nOptimization disabled. Calculating errors.\n\n");
}
time(&end_time);
#if defined(APOT)
double tot = calc_forces(g_pot.opt_pot.table, g_calc.force, 0);
#else
double tot = calc_forces(g_pot.calc_pot.table, g_calc.force, 0);
#endif // APOT
#if defined(UQ)
return uncertainty_quantification(tot,g_files.sloppyfile);
#endif //UQ
write_pot_table_potfit(g_files.endpot);
return 0;
{
int format = -1;
switch (g_pot.format_type) {
case POTENTIAL_FORMAT_UNKNOWN:
error(1, "Unknown potential format detected! (%s:%d)\n", __FILE__,
__LINE__);
case POTENTIAL_FORMAT_ANALYTIC:
format = 0;
break;
case POTENTIAL_FORMAT_TABULATED_EQ_DIST:
format = 3;
break;
case POTENTIAL_FORMAT_TABULATED_NON_EQ_DIST:
format = 4;
break;
}
printf("\nPotential in format %d written to file \t%s\n", format,
g_files.endpot);
}
if (g_param.writeimd == 1)
write_pot_table_imd(g_files.imdpot);
if (g_param.plot == 1)
write_plotpot_pair(&g_pot.calc_pot, g_files.plotfile);
if (g_param.write_lammps == 1)
write_pot_table_lammps();
// will not work with MPI
#if defined(PDIST) && !defined(MPI)
write_pairdist(&g_pot.opt_pot, g_files.distfile);
#endif // PDIST && !MPI
// write the error files for forces, energies, stresses, ...
write_errors(g_calc.force, tot);
/* calculate total runtime */
if (g_param.opt && g_mpi.myid == 0 && g_calc.ndim > 0) {
printf("\nRuntime: %d hours, %d minutes and %d seconds.\n",
(int)difftime(end_time, start_time) / 3600,
((int)difftime(end_time, start_time) % 3600) / 60,
(int)difftime(end_time, start_time) % 60);
printf("%d force calculations, each took %f seconds\n", g_calc.fcalls,
(double)difftime(end_time, start_time) / g_calc.fcalls);
}
#if defined(MPI)
calc_forces(NULL, NULL, 1); /* go wake up other threads */
#endif // MPI
} /* myid == 0 */
// do some cleanups before exiting
#if defined(MPI)
// kill MPI
shutdown_mpi();
#endif // MPI
free_allocated_memory();
return 0;
}
bool CommandAddRefs::run() {
if (!m_input_files.empty()) {
read_input_files();
}
bool todo = !m_relation_ids.empty();
if (!m_relation_ids.empty()) {
todo = find_relations_in_relations();
}
if (todo) {
find_nodes_and_ways_in_relations();
}
if (!m_way_ids.empty()) {
find_nodes_in_ways();
}
osmium::io::Reader reader(m_source_file, osmium::osm_entity_bits::object);
osmium::io::Header header = reader.header();
header.set("generator", m_generator);
m_vout << "Opening output file...\n";
osmium::io::Writer writer(m_output_file, header, m_output_overwrite, m_fsync);
m_vout << "Copying from source to output file...\n";
while (osmium::memory::Buffer buffer = reader.read()) {
for (auto it = buffer.begin<osmium::OSMObject>(); it != buffer.end<osmium::OSMObject>(); ++it) {
switch (it->type()) {
case osmium::item_type::node:
if (m_node_ids.count(it->id())) {
m_node_ids.erase(it->id());
writer(*it);
}
break;
case osmium::item_type::way:
if (m_way_ids.count(it->id())) {
m_way_ids.erase(it->id());
writer(*it);
}
break;
case osmium::item_type::relation:
if (m_relation_ids.count(it->id())) {
m_relation_ids.erase(it->id());
writer(*it);
}
break;
default:
break;
}
}
}
writer.close();
reader.close();
print_missing_ids("node", m_node_ids);
print_missing_ids("way", m_way_ids);
print_missing_ids("relation", m_relation_ids);
show_memory_used();
m_vout << "Done.\n";
return m_node_ids.empty() && m_way_ids.empty() && m_relation_ids.empty();
}