Merge pull request #1112 from akohlmey/rename-cdeam-omp (a33f45f1) · Commits · 郑智淋 / lammps

src/Purge.list

+3 −0

Original line number	Diff line number	Diff line
		@@ -24,6 +24,9 @@ style_nstencil.h
		style_ntopo.h
		# other auto-generated files
		lmpinstalledpkgs.h
		# renamed on 6 September 2018
		pair_cdeam_omp.h
		pair_cdeam_omp.cpp
		# renamed on 31 July 2018
		pair_cdeam.h
		pair_cdeam.cpp

src/USER-OMP/pair_cdeam_omp.cpp→src/USER-OMP/pair_eam_cd_omp.cpp

+7 −7

Original line number	Diff line number	Diff line
		@@ -15,7 +15,7 @@
		#include <cmath>
		#include <cstring>

		#include "pair_cdeam_omp.h"
		#include "pair_eam_cd_omp.h"
		#include "atom.h"
		#include "comm.h"
		#include "error.h"
		@@ -44,8 +44,8 @@ using namespace LAMMPS_NS;

		/* ---------------------------------------------------------------------- */

		PairCDEAMOMP::PairCDEAMOMP(LAMMPS *lmp, int _cdeamVersion) :
		PairEAM(lmp), PairCDEAM(lmp,_cdeamVersion), ThrOMP(lmp, THR_PAIR)
		PairEAMCDOMP::PairEAMCDOMP(LAMMPS *lmp, int _cdeamVersion) :
		PairEAM(lmp), PairEAMCD(lmp,_cdeamVersion), ThrOMP(lmp, THR_PAIR)
		{
		suffix_flag \|= Suffix::OMP;
		respa_enable = 0;
		@@ -53,7 +53,7 @@ PairCDEAMOMP::PairCDEAMOMP(LAMMPS *lmp, int _cdeamVersion) :

		/* ---------------------------------------------------------------------- */

		void PairCDEAMOMP::compute(int eflag, int vflag)
		void PairEAMCDOMP::compute(int eflag, int vflag)
		{
		if (eflag \|\| vflag) {
		ev_setup(eflag,vflag);
		@@ -143,7 +143,7 @@ void PairCDEAMOMP::compute(int eflag, int vflag)
		}

		template <int EVFLAG, int EFLAG, int NEWTON_PAIR, int CDEAMVERSION>
		void PairCDEAMOMP::eval(int iifrom, int iito, ThrData * const thr)
		void PairEAMCDOMP::eval(int iifrom, int iito, ThrData * const thr)
		{
		int i,j,ii,jj,jnum,itype,jtype;
		double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
		@@ -534,10 +534,10 @@ void PairCDEAMOMP::eval(int iifrom, int iito, ThrData * const thr)

		/* ---------------------------------------------------------------------- */

		double PairCDEAMOMP::memory_usage()
		double PairEAMCDOMP::memory_usage()
		{
		double bytes = memory_usage_thr();
		bytes += PairCDEAM::memory_usage();
		bytes += PairEAMCD::memory_usage();

		return bytes;
		}

src/USER-OMP/pair_cdeam_omp.h→src/USER-OMP/pair_eam_cd_omp.h

+11 −11

Original line number	Diff line number	Diff line
		@@ -17,23 +17,23 @@

		#ifdef PAIR_CLASS

		PairStyle(eam/cd/omp,PairCDEAM_OneSiteOMP)
		PairStyle(eam/cd/old/omp,PairCDEAM_TwoSiteOMP)
		PairStyle(eam/cd/omp,PairEAMCD_OneSiteOMP)
		PairStyle(eam/cd/old/omp,PairEAMCD_TwoSiteOMP)

		#else

		#ifndef LMP_PAIR_CDEAM_OMP_H
		#define LMP_PAIR_CDEAM_OMP_H
		#ifndef LMP_PAIR_EAM_CD_OMP_H
		#define LMP_PAIR_EAM_CD_OMP_H

		#include "pair_cdeam.h"
		#include "pair_eam_cd.h"
		#include "thr_omp.h"

		namespace LAMMPS_NS {

		class PairCDEAMOMP : public PairCDEAM, public ThrOMP {
		class PairEAMCDOMP : public PairEAMCD, public ThrOMP {

		public:
		PairCDEAMOMP(class LAMMPS *, int);
		PairEAMCDOMP(class LAMMPS *, int);

		virtual void compute(int, int);
		virtual double memory_usage();
		@@ -44,19 +44,19 @@ class PairCDEAMOMP : public PairCDEAM, public ThrOMP {
		};

		/// The one-site concentration formulation of CD-EAM.
		class PairCDEAM_OneSiteOMP : public PairCDEAMOMP
		class PairEAMCD_OneSiteOMP : public PairEAMCDOMP
		{
		public:
		/// Constructor.
		PairCDEAM_OneSiteOMP(class LAMMPS* lmp) : PairEAM(lmp), PairCDEAMOMP(lmp, 1) {}
		PairEAMCD_OneSiteOMP(class LAMMPS* lmp) : PairEAM(lmp), PairEAMCDOMP(lmp, 1) {}
		};

		/// The two-site concentration formulation of CD-EAM.
		class PairCDEAM_TwoSiteOMP : public PairCDEAMOMP
		class PairEAMCD_TwoSiteOMP : public PairEAMCDOMP
		{
		public:
		/// Constructor.
		PairCDEAM_TwoSiteOMP(class LAMMPS* lmp) : PairEAM(lmp), PairCDEAMOMP(lmp, 2) {}
		PairEAMCD_TwoSiteOMP(class LAMMPS* lmp) : PairEAM(lmp), PairEAMCDOMP(lmp, 2) {}
		};

		}

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