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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Electronic stopping power
Contributing authors: K. Avchaciov and T. Metspalu
Information: k.avchachov@gmail.com
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(electron/stopping,FixElectronStopping)
#else
#ifndef LMP_FIX_ELECTRON_STOPPING_H
#define LMP_FIX_ELECTRON_STOPPING_H
#include "fix.h"
namespace LAMMPS_NS {
class FixElectronStopping : public Fix {
public:
FixElectronStopping(class LAMMPS *, int, char **);
~FixElectronStopping();
int setmask();
void init();
void post_force(int);
void init_list(int, class NeighList *);
double compute_scalar();
private:
void read_table(const char *);
void grow_table();
double Ecut; // cutoff energy
double SeLoss, SeLoss_all; // electronic energy loss
int SeLoss_sync_flag; // sync done since last change?
int maxlines; // max number of lines in table
int table_entries; // number of table entries actually read
double **elstop_ranges; // [ 0][i]: energies
// [>0][i]: stopping powers per type
int iregion; // region index if used, else -1
int minneigh; // minimum number of neighbors
class NeighList *list;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Region ID for fix electron/stopping does not exist
Self-explanatory.
E: Atom kinetic energy too high for fix electron/stopping
The group given in the fix electron/stopping command includes an atom
that has a kinetic energy higher than the largest energy in the stopping
table. Reconsider whether the table is physically applicable to your system.
E: Cannot open stopping range table ...
The file containing the electronic stopping table could not be opened.
Check the given path and the file's permissions.
E: fix electron/stopping: Invalid table line
A line in the stopping table file contained too many or too few columns.
E: fix electron/stopping: Energies must be in ascending order
The first column in the stopping table must be sorted from the smallest
energy to the largest.
E: Did not find any data in electronic stopping table file
Parsing the stopping table file produced no lines that were identifiable
as energies/stopping powers. Most likely the file is empty or contains
only comments.
*/