(47d2408d) · Commits · 郑智淋 / lammps

src/MEAM/Install.csh

+7 −7

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		@@ -2,19 +2,19 @@

		if ($1 == 1) then

		cp style_meam.h ..
		cp style_colloid.h ..

		cp pair_meam.cpp ..
		cp pair_colloid.cpp ..

		cp pair_meam.h ..
		cp pair_colloid.h ..

		else if ($1 == 0) then

		rm ../style_meam.h
		touch ../style_meam.h
		rm ../style_colloid.h
		touch ../style_colloid.h

		rm ../pair_meam.cpp
		rm ../pair_colloid.cpp

		rm ../pair_meam.h
		rm ../pair_colloid.h

		endif

src/MEAM/pair_meam.cpp

deleted100644 → 0

+0 −887

File deleted.

Preview size limit exceeded, changes collapsed.

src/MEAM/pair_meam.h

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+0 −95

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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.
		------------------------------------------------------------------------- */

		#ifndef PAIR_MEAM_H
		#define 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 , double , int , int , int *,
		double , int , int , int , int *,
		double , double , double , double ,
		double , double ,
		double , double , double , double , int *);

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

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

		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 );
		int 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 reverse_flag; // which pass of reverse comm is being done

		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;
		double ***strssa;

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

		}

		#endif

src/MEAM/style_meam.h

deleted100644 → 0

+0 −20

Original line number	Diff line number	Diff line
		/* ----------------------------------------------------------------------
		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 PairInclude
		#include "pair_meam.h"
		#endif

		#ifdef PairClass
		PairStyle(meam,PairMEAM)
		#endif

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