Loading src/USER-OMP/pair_tersoff_zbl_omp.cpp +5 −5 Original line number Diff line number Diff line Loading @@ -89,7 +89,7 @@ void PairTersoffZBLOMP::read_file(char *file) memory->sfree(params); params = NULL; nparams = 0; nparams = maxparam = 0; // open file on proc 0 Loading Loading @@ -205,8 +205,7 @@ void PairTersoffZBLOMP::read_file(char *file) params[nparams].powermint = int(params[nparams].powerm); if ( params[nparams].c < 0.0 || if (params[nparams].c < 0.0 || params[nparams].d < 0.0 || params[nparams].powern < 0.0 || params[nparams].beta < 0.0 || Loading @@ -215,6 +214,7 @@ void PairTersoffZBLOMP::read_file(char *file) params[nparams].bigr < 0.0 || params[nparams].bigd < 0.0 || params[nparams].bigd > params[nparams].bigr || params[nparams].lam1 < 0.0 || params[nparams].biga < 0.0 || params[nparams].powerm - params[nparams].powermint != 0.0 || (params[nparams].powermint != 3 && Loading Loading @@ -288,8 +288,8 @@ void PairTersoffZBLOMP::repulsive(Param *param, double rsq, double &fforce, 0.9423*0.5099*exp(-0.9423*r_ov_a) - 0.4029*0.2802*exp(-0.4029*r_ov_a) - 0.2016*0.02817*exp(-0.2016*r_ov_a)); double fforce_ZBL = premult*-rsq* phi + premult/r*dphi; double eng_ZBL = premult/r*phi; double fforce_ZBL = premult*-phi/rsq + premult*dphi/r; double eng_ZBL = premult*(1.0/r)*phi; // combine two parts with smoothing by Fermi-like function Loading unittest/force-styles/tests/atomic-pair-adp.yaml +1 −1 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Tue May 26 18:05:10 202 epsilon: 1.0e-13 epsilon: 5.0e-13 prerequisites: ! | pair adp pre_commands: ! "" Loading unittest/force-styles/tests/atomic-pair-eim.yaml +1 −1 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Tue May 26 21:02:07 202 epsilon: 5.0e-13 epsilon: 5.0e-12 prerequisites: ! | pair eim pre_commands: ! "" Loading unittest/force-styles/tests/manybody-pair-bop.yaml +137 −136 File changed.Preview size limit exceeded, changes collapsed. Show changes unittest/force-styles/tests/manybody-pair-gw.yaml +1 −1 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Wed May 27 06:34:15 202 epsilon: 1e-13 epsilon: 5.0e-13 prerequisites: ! | pair gw pre_commands: ! | Loading Loading
src/USER-OMP/pair_tersoff_zbl_omp.cpp +5 −5 Original line number Diff line number Diff line Loading @@ -89,7 +89,7 @@ void PairTersoffZBLOMP::read_file(char *file) memory->sfree(params); params = NULL; nparams = 0; nparams = maxparam = 0; // open file on proc 0 Loading Loading @@ -205,8 +205,7 @@ void PairTersoffZBLOMP::read_file(char *file) params[nparams].powermint = int(params[nparams].powerm); if ( params[nparams].c < 0.0 || if (params[nparams].c < 0.0 || params[nparams].d < 0.0 || params[nparams].powern < 0.0 || params[nparams].beta < 0.0 || Loading @@ -215,6 +214,7 @@ void PairTersoffZBLOMP::read_file(char *file) params[nparams].bigr < 0.0 || params[nparams].bigd < 0.0 || params[nparams].bigd > params[nparams].bigr || params[nparams].lam1 < 0.0 || params[nparams].biga < 0.0 || params[nparams].powerm - params[nparams].powermint != 0.0 || (params[nparams].powermint != 3 && Loading Loading @@ -288,8 +288,8 @@ void PairTersoffZBLOMP::repulsive(Param *param, double rsq, double &fforce, 0.9423*0.5099*exp(-0.9423*r_ov_a) - 0.4029*0.2802*exp(-0.4029*r_ov_a) - 0.2016*0.02817*exp(-0.2016*r_ov_a)); double fforce_ZBL = premult*-rsq* phi + premult/r*dphi; double eng_ZBL = premult/r*phi; double fforce_ZBL = premult*-phi/rsq + premult*dphi/r; double eng_ZBL = premult*(1.0/r)*phi; // combine two parts with smoothing by Fermi-like function Loading
unittest/force-styles/tests/atomic-pair-adp.yaml +1 −1 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Tue May 26 18:05:10 202 epsilon: 1.0e-13 epsilon: 5.0e-13 prerequisites: ! | pair adp pre_commands: ! "" Loading
unittest/force-styles/tests/atomic-pair-eim.yaml +1 −1 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Tue May 26 21:02:07 202 epsilon: 5.0e-13 epsilon: 5.0e-12 prerequisites: ! | pair eim pre_commands: ! "" Loading
unittest/force-styles/tests/manybody-pair-bop.yaml +137 −136 File changed.Preview size limit exceeded, changes collapsed. Show changes
unittest/force-styles/tests/manybody-pair-gw.yaml +1 −1 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Wed May 27 06:34:15 202 epsilon: 1e-13 epsilon: 5.0e-13 prerequisites: ! | pair gw pre_commands: ! | Loading
