(0eb55ec7) · Commits · 郑智淋 / lammps

src/MEAM/pair_meam.cpp

+9 −9

Original line number	Diff line number	Diff line
		@@ -120,7 +120,7 @@ void PairMEAM::compute(int eflag, int vflag)
		{
		int i,j,ii,n,inum_half,itype,jtype,errorflag;
		int ilist_half,jlist_half,numneigh_half,*firstneigh_half;
		int numneigh_full,firstneigh_full;
		int numneigh_full,*firstneigh_full;

		// grow local arrays if necessary

		@@ -227,7 +227,7 @@ void PairMEAM::compute(int eflag, int vflag)
		errorflag = 0;

		for (ii = 0; ii < inum_half; ii++) {
		i = ilist[ii];
		i = ilist_half[ii];
		ifort = i+1;
		meam_dens_init_(&ifort,&nmax,&eflag,&eng_vdwl,&ntype,type,fmap,&x[0][0],
		&numneigh_half[i],firstneigh_half[i],
		@@ -240,7 +240,7 @@ void PairMEAM::compute(int eflag, int vflag)
		sprintf(str,"MEAM library error %d",errorflag);
		error->one(str);
		}
		offset += numneigh[i];
		offset += numneigh_half[i];
		}

		reverse_flag = 0;
		@@ -261,7 +261,7 @@ void PairMEAM::compute(int eflag, int vflag)
		offset = 0;

		for (ii = 0; ii < inum_half; ii++) {
		i = ilist[ii];
		i = ilist_half[ii];
		ifort = i+1;
		meam_force_(&ifort,&nmax,&eflag,&eng_vdwl,&ntype,type,fmap,&x[0][0],
		&numneigh_half[i],firstneigh_half[i],
		@@ -275,7 +275,7 @@ void PairMEAM::compute(int eflag, int vflag)
		sprintf(str,"MEAM library error %d",errorflag);
		error->one(str);
		}
		offset += numneigh[i];
		offset += numneigh_half[i];
		}

		reverse_flag = 1;
		@@ -904,26 +904,26 @@ double PairMEAM::memory_usage()
		needed for access by MEAM Fortran library
		------------------------------------------------------------------------- */

		void PairMEAM::neigh_f2c(int inum, int nlist, int numneigh, int **firstneigh)
		void PairMEAM::neigh_f2c(int inum, int ilist, int numneigh, int **firstneigh)
		{
		int i,j,ii,jnum;
		int *jlist;

		for (ii = 0; ii < inum; ii++) {
		i = list[ii];
		i = ilist[ii];
		jlist = firstneigh[i];
		jnum = numneigh[i];
		for (j = 0; j < jnum; j++) jlist[j]--;
		}
		}

		void PairMEAM::neigh_c2f(int inum, int nlist, int numneigh, int **firstneigh)
		void PairMEAM::neigh_c2f(int inum, int ilist, int numneigh, int **firstneigh)
		{
		int i,j,ii,jnum;
		int *jlist;

		for (ii = 0; ii < inum; ii++) {
		i = list[ii];
		i = ilist[ii];
		jlist = firstneigh[i];
		jnum = numneigh[i];
		for (j = 0; j < jnum; j++) jlist[j]++;

src/MEAM/pair_meam.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -87,8 +87,8 @@ class PairMEAM : public Pair {

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

		}

src/POEMS/fix_poems.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -1543,7 +1543,7 @@ void FixPOEMS::copy_arrays(int i, int j)
		double FixPOEMS::memory_usage()
		{
		int nmax = atom->nmax;
		int double = nmax * sizeof(int);
		double bytes = nmax * sizeof(int);
		bytes += nmaxMAXBODY sizeof(int);
		bytes += nmax3 sizeof(double);
		return bytes;

src/pair_table.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -982,5 +982,5 @@ void PairTable::extract(char str)
		for (int m = 1; m < ntables; m++)
		if (tables[m].cut != cut_coul)
		error->all("Pair table cutoffs must all be equal to use with KSpace");
		return &cut_coul;
		return &tables[0].cut;
		}

src/style_meam.h

+20 −0

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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