Loading unittest/force-styles/tests/manybody-pair-bop.yaml +137 −137 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Wed May 27 08:47:16 202 epsilon: 1.0e-12 date_generated: Wed May 27 20:55:13 202 epsilon: 1e-12 prerequisites: ! | pair bop pre_commands: ! | Loading @@ -13,145 +13,145 @@ post_commands: ! | input_file: in.manybody pair_style: bop pair_coeff: ! | * * CdTeSe.bop.table Cd Cd Cd Cd Te Te Te Te * * CdTeSe.bop.table Cd Cd Cd Cd Te Se Te Se extract: ! 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unittest/force-styles/tests/manybody-pair-bop.yaml +137 −137 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Wed May 27 08:47:16 202 epsilon: 1.0e-12 date_generated: Wed May 27 20:55:13 202 epsilon: 1e-12 prerequisites: ! | pair bop pre_commands: ! | Loading @@ -13,145 +13,145 @@ post_commands: ! | input_file: in.manybody pair_style: bop pair_coeff: ! | * * CdTeSe.bop.table Cd Cd Cd Cd Te Te Te Te * * CdTeSe.bop.table Cd Cd Cd Cd Te Se Te Se extract: ! "" natoms: 64 init_vdwl: 364.079153050312 init_coul: -362.149690315186 init_vdwl: 339.733829635833 init_coul: -368.231322836704 init_stress: ! |2- 3.3966990987465391e+02 3.4618689287108629e+02 3.5156848915263754e+02 -1.3102148647712403e+01 7.4326391569063162e+01 7.7877176766647125e+00 2.9664812306213270e+02 3.0033452819550314e+02 3.0554910490323380e+02 -1.4022398127673540e+01 6.2687826572337514e+01 7.2310160412711042e+00 init_forces: ! |2 2 -6.7657618631759320e+00 -1.9714098031450331e+00 -1.9574584176744636e+00 4 1.0073795610759633e+00 7.5990103200194462e-02 -5.8614142738747335e+00 5 -9.6916612925424761e-01 -5.7449962139494515e+00 6.5347260611804403e-01 9 -4.7372121746239149e+00 -3.6913333483613084e+00 -4.6722330861953925e+00 10 6.5517587473301320e-01 -1.7923448826721364e+00 -3.3434598459917941e+00 13 -2.7112085630579242e-03 6.8277139871033308e+00 -2.2967681340898873e+00 11 3.8967108732919096e+00 -7.4863880154293847e+00 2.7429474841013213e+00 12 -6.0786679901186860e+00 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unittest/force-styles/tests/manybody-pair-bop_save.yaml 0 → 100644 +157 −0 File added.Preview size limit exceeded, changes collapsed. Show changes
