diff --git a/src/Purge.list b/src/Purge.list index cb98636b1c17860fab98343824d10bf5f2063bbf..c70392c935e0f351237a87a08872da8acf089b42 100644 --- a/src/Purge.list +++ b/src/Purge.list @@ -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 diff --git a/src/USER-OMP/pair_cdeam_omp.cpp b/src/USER-OMP/pair_eam_cd_omp.cpp similarity index 97% rename from src/USER-OMP/pair_cdeam_omp.cpp rename to src/USER-OMP/pair_eam_cd_omp.cpp index c3a9454567cccc0cb0c075f635e61c247ef9c476..68c01c83d21b48137b2d04c494f46fef4a1c9943 100644 --- a/src/USER-OMP/pair_cdeam_omp.cpp +++ b/src/USER-OMP/pair_eam_cd_omp.cpp @@ -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; } diff --git a/src/USER-OMP/pair_cdeam_omp.h b/src/USER-OMP/pair_eam_cd_omp.h similarity index 71% rename from src/USER-OMP/pair_cdeam_omp.h rename to src/USER-OMP/pair_eam_cd_omp.h index 2839ab0ed0088166d9badea7a9b7df29aaa6ab49..d46a5383f5bc612799da71b27f15d0fd9afb911c 100644 --- a/src/USER-OMP/pair_cdeam_omp.h +++ b/src/USER-OMP/pair_eam_cd_omp.h @@ -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) {} }; }