equilibration.h File Reference

Declarations for functions equilibrate the system (i.e., Molecular Dynamics runs, system minimization runs) and equilibration-related functions (e.g., functions that delete desorbed atoms). More...

#include <vector>
#include <mpi.h>
#include "lammps.h"
#include "bond.h"
#include "papreca_config.h"
#include "lammps_wrappers.h"
#include "sim_clock.h"
#include "utilities.h"

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Namespaces
	PAPRECA

Functions
void	PAPRECA::fillDelidsLocalVec (LAMMPS_NS::LAMMPS *lmp, const double &desorb_cut, std::vector< LAMMPS_NS::tagint > &delids_local, ATOM2BONDS_MAP &atomID2bonds)
bool	PAPRECA::delidsLocalVectorsAreEmpty (std::vector< LAMMPS_NS::tagint > &delids_local)
void	PAPRECA::gatherAndTrimDelIdsOnDriverProc (const int &proc_id, const int &nprocs, std::vector< LAMMPS_NS::tagint > &delids_local, std::vector< LAMMPS_NS::tagint > &delids_global)
int	PAPRECA::fillDelidsVec (LAMMPS_NS::LAMMPS *lmp, const int &proc_id, const double &desorb_cut, std::vector< LAMMPS_NS::tagint > &delids, ATOM2BONDS_MAP &atomID2bonds)
void	PAPRECA::broadcastDelidsFromMasterProc (LAMMPS_NS::LAMMPS *lmp, const int &proc_id, int &delids_num, std::vector< LAMMPS_NS::tagint > &delids)
void	PAPRECA::equilibrateFluidAtoms (LAMMPS_NS::LAMMPS *lmp, PaprecaConfig &papreca_config, double &time)
void	PAPRECA::equilibrate (LAMMPS_NS::LAMMPS *lmp, int &proc_id, const int &nprocs, double &time, PaprecaConfig &papreca_config, double &film_height, int &zero_rate, const int &KMC_loopid, ATOM2BONDS_MAP &atomID2bonds)

Detailed Description

Declarations for functions equilibrate the system (i.e., Molecular Dynamics runs, system minimization runs) and equilibration-related functions (e.g., functions that delete desorbed atoms).