pair_meam.h
891740f4a2e0lammm-master

pair_meam.h
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			/* ----------------------------------------------------------------------
			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.
			------------------------------------------------------------------------- */

			#ifdef PAIR_CLASS

			PairStyle(meam,PairMEAM)

			#else

			#ifndef LMP_PAIR_MEAM_H
			#define LMP_PAIR_MEAM_H

			extern "C" {
			void meam_setup_global_(int , int , double , int , double , double ,
			double , double , double , double , double *,
			double , double , double , double , double *,
			double , double , int *);
			void meam_setup_param_(int , double , int , int , int *);
			void meam_setup_done_(double *);

			void meam_dens_init_(int , int , int , int , int *,
			double , int , int , int , int *,
			double , double , double , double ,
			double , double ,
			double , double , double , double , double *,
			int *);

			void meam_dens_final_(int , int , int , int , int , double , double *,
			int , int , int *,
			double , double , double , double ,
			double , double , double *,
			double , double , double , double ,
			double , double ,
			double , double , double , double , int *);

			void meam_force_(int , int , int , int , int , int ,
			double , double , int , int , int *,
			double , int , int , int , int , double , double *,
			double , double , double , double , double , double ,
			double , double , double , double , double , double ,
			double , double , double , double , double , double , int *);

			void meam_cleanup_();
			}


			#include "pair.h"

			namespace LAMMPS_NS {

			class PairMEAM : public Pair {
			public:
			PairMEAM(class LAMMPS *);
			~PairMEAM();
			void compute(int, int);
			void settings(int, char **);
			void coeff(int, char **);
			void init_style();
			void init_list(int, class NeighList *);
			double init_one(int, int);

			int pack_comm(int, int , double , int, int *);
			void unpack_comm(int, int, double *);
			int pack_reverse_comm(int, int, double *);
			void unpack_reverse_comm(int, int , double );
			double memory_usage();

			private:
			double cutmax; // max cutoff for all elements
			int nelements; // # of unique elements
			char **elements; // names of unique elements
			double *mass; // mass of each element

			int *map; // mapping from atom types to elements
			int *fmap; // Fortran version of map array for MEAM lib

			int maxneigh;
			double scrfcn,dscrfcn,*fcpair;

			int nmax;
			double rho,rho0,rho1,rho2,rho3,frhop;
			double gamma,dgamma1,dgamma2,dgamma3,*arho2b;
			double arho1,arho2,arho3,arho3b,t_ave,tsq_ave;

			void allocate();
			void read_files(char , char );
			void neigh_strip(int, int , int , int **);
			void neigh_f2c(int, int , int , int **);
			void neigh_c2f(int, int , int , int **);
			};

			}

			#endif
			#endif

			/* ERROR/WARNING messages:

			E: MEAM library error %d

			A call to the MEAM Fortran library returned an error.

			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: Incorrect args for pair coefficients

			Self-explanatory. Check the input script or data file.

			E: Pair style MEAM requires newton pair on

			See the newton command. This is a restriction to use the MEAM
			potential.

			E: Cannot open MEAM potential file %s

			The specified MEAM potential file cannot be opened. Check that the
			path and name are correct.

			E: Incorrect format in MEAM potential file

			Incorrect number of words per line in the potential file.

			E: Unrecognized lattice type in MEAM file 1

			The lattice type in an entry of the MEAM library file is not
			valid.

			E: Did not find all elements in MEAM library file

			The requested elements were not found in the MEAM file.

			E: Keyword %s in MEAM parameter file not recognized

			Self-explanatory.

			E: Unrecognized lattice type in MEAM file 2

			The lattice type in an entry of the MEAM parameter file is not
			valid.

			*/

lammps/src/MEAM/pair_meam.h891740f4a2e0lammm-master

pair_meam.hView Options

lammps/src/MEAM/pair_meam.h
891740f4a2e0lammm-master

pair_meam.h
View Options