Loading src/USER-OMP/pair_coul_dsf_omp.cpp +7 −12 Original line number Diff line number Diff line Loading @@ -17,22 +17,17 @@ #include "atom.h" #include "comm.h" #include "force.h" #include "math_special.h" #include "math_const.h" #include "neighbor.h" #include "neigh_list.h" #include "suffix.h" #include "math_const.h" using namespace LAMMPS_NS; using namespace MathSpecial; using namespace MathConst; #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 #define A2 -0.284496736 #define A3 1.421413741 #define A4 -1.453152027 #define A5 1.061405429 /* ---------------------------------------------------------------------- */ PairCoulDSFOMP::PairCoulDSFOMP(LAMMPS *lmp) : Loading Loading @@ -91,7 +86,7 @@ void PairCoulDSFOMP::eval(int iifrom, int iito, ThrData * const thr) int i,j,ii,jj,jnum; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair; double r,rsq,r2inv,forcecoul,factor_coul; double prefactor,erfcc,erfcd,t; double prefactor,erfcc,erfcd,grij; int *ilist,*jlist,*numneigh,**firstneigh; ecoul = 0.0; Loading Loading @@ -141,9 +136,9 @@ void PairCoulDSFOMP::eval(int iifrom, int iito, ThrData * const thr) r = sqrt(rsq); prefactor = qqrd2e*qtmp*q[j]/r; erfcd = exp(-alpha*alpha*rsq); t = 1.0 / (1.0 + EWALD_P*alpha*r); erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; grij = alpha*r; erfcd = expmsq(grij); erfcc = my_erfcx(grij) * erfcd; forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + r*f_shift) * r; if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; Loading src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp +7 −12 Original line number Diff line number Diff line Loading @@ -17,22 +17,17 @@ #include "atom.h" #include "comm.h" #include "force.h" #include "math_special.h" #include "math_const.h" #include "neighbor.h" #include "neigh_list.h" #include "suffix.h" #include "math_const.h" using namespace LAMMPS_NS; using namespace MathSpecial; using namespace MathConst; #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 #define A2 -0.284496736 #define A3 1.421413741 #define A4 -1.453152027 #define A5 1.061405429 /* ---------------------------------------------------------------------- */ PairLJCutCoulDSFOMP::PairLJCutCoulDSFOMP(LAMMPS *lmp) : Loading Loading @@ -91,7 +86,7 @@ void PairLJCutCoulDSFOMP::eval(int iifrom, int iito, ThrData * const thr) int i,j,ii,jj,jnum,itype,jtype; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; double r,rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; double prefactor,erfcc,erfcd,t; double prefactor,erfcc,erfcd,grij; int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; Loading Loading @@ -152,9 +147,9 @@ void PairLJCutCoulDSFOMP::eval(int iifrom, int iito, ThrData * const thr) if (rsq < cut_coulsq) { r = sqrt(rsq); prefactor = qqrd2e*qtmp*q[j]/r; erfcd = exp(-alpha*alpha*r*r); t = 1.0 / (1.0 + EWALD_P*alpha*r); erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; grij = alpha*r; erfcd = expmsq(grij); erfcc = my_erfcx(grij) * erfcd; forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + r*f_shift) * r; if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; Loading Loading
src/USER-OMP/pair_coul_dsf_omp.cpp +7 −12 Original line number Diff line number Diff line Loading @@ -17,22 +17,17 @@ #include "atom.h" #include "comm.h" #include "force.h" #include "math_special.h" #include "math_const.h" #include "neighbor.h" #include "neigh_list.h" #include "suffix.h" #include "math_const.h" using namespace LAMMPS_NS; using namespace MathSpecial; using namespace MathConst; #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 #define A2 -0.284496736 #define A3 1.421413741 #define A4 -1.453152027 #define A5 1.061405429 /* ---------------------------------------------------------------------- */ PairCoulDSFOMP::PairCoulDSFOMP(LAMMPS *lmp) : Loading Loading @@ -91,7 +86,7 @@ void PairCoulDSFOMP::eval(int iifrom, int iito, ThrData * const thr) int i,j,ii,jj,jnum; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair; double r,rsq,r2inv,forcecoul,factor_coul; double prefactor,erfcc,erfcd,t; double prefactor,erfcc,erfcd,grij; int *ilist,*jlist,*numneigh,**firstneigh; ecoul = 0.0; Loading Loading @@ -141,9 +136,9 @@ void PairCoulDSFOMP::eval(int iifrom, int iito, ThrData * const thr) r = sqrt(rsq); prefactor = qqrd2e*qtmp*q[j]/r; erfcd = exp(-alpha*alpha*rsq); t = 1.0 / (1.0 + EWALD_P*alpha*r); erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; grij = alpha*r; erfcd = expmsq(grij); erfcc = my_erfcx(grij) * erfcd; forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + r*f_shift) * r; if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; Loading
src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp +7 −12 Original line number Diff line number Diff line Loading @@ -17,22 +17,17 @@ #include "atom.h" #include "comm.h" #include "force.h" #include "math_special.h" #include "math_const.h" #include "neighbor.h" #include "neigh_list.h" #include "suffix.h" #include "math_const.h" using namespace LAMMPS_NS; using namespace MathSpecial; using namespace MathConst; #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 #define A2 -0.284496736 #define A3 1.421413741 #define A4 -1.453152027 #define A5 1.061405429 /* ---------------------------------------------------------------------- */ PairLJCutCoulDSFOMP::PairLJCutCoulDSFOMP(LAMMPS *lmp) : Loading Loading @@ -91,7 +86,7 @@ void PairLJCutCoulDSFOMP::eval(int iifrom, int iito, ThrData * const thr) int i,j,ii,jj,jnum,itype,jtype; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; double r,rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; double prefactor,erfcc,erfcd,t; double prefactor,erfcc,erfcd,grij; int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; Loading Loading @@ -152,9 +147,9 @@ void PairLJCutCoulDSFOMP::eval(int iifrom, int iito, ThrData * const thr) if (rsq < cut_coulsq) { r = sqrt(rsq); prefactor = qqrd2e*qtmp*q[j]/r; erfcd = exp(-alpha*alpha*r*r); t = 1.0 / (1.0 + EWALD_P*alpha*r); erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; grij = alpha*r; erfcd = expmsq(grij); erfcc = my_erfcx(grij) * erfcd; forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + r*f_shift) * r; if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; Loading
