Loading unittest/force-styles/tests/manybody-pair-bop.yaml +137 −136 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Tue May 26 18:29:52 202 date_generated: Wed May 27 08:47:16 202 epsilon: 1.0e-12 prerequisites: ! | pair bop Loading @@ -8,149 +8,150 @@ pre_commands: ! | variable newton_pair delete variable newton_pair index on comm_modify cutoff 14.0 post_commands: ! "" post_commands: ! | change_box all x final 0 14 y final 0 14 z final 0 14 input_file: in.manybody pair_style: bop pair_coeff: ! | * * CdTeSe.bop.table Cd Cd Cd Cd Te Te Te Te extract: ! 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unittest/force-styles/tests/manybody-pair-bop.yaml +137 −136 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Tue May 26 18:29:52 202 date_generated: Wed May 27 08:47:16 202 epsilon: 1.0e-12 prerequisites: ! | pair bop Loading @@ -8,149 +8,150 @@ pre_commands: ! | variable newton_pair delete variable newton_pair index on comm_modify cutoff 14.0 post_commands: ! "" post_commands: ! | change_box all x final 0 14 y final 0 14 z final 0 14 input_file: in.manybody pair_style: bop pair_coeff: ! | * * CdTeSe.bop.table Cd Cd Cd Cd Te Te Te Te extract: ! "" natoms: 64 init_vdwl: 510.507928762345 init_coul: -512.165979426377 init_vdwl: 364.079153050312 init_coul: -362.149690315186 init_stress: ! |2- 5.1500778163653456e+02 5.1783365075892220e+02 5.2380943225443650e+02 -1.0609071740871268e+01 5.0077516818692160e+01 1.4234850008839874e+00 3.3966990987465391e+02 3.4618689287108629e+02 3.5156848915263754e+02 -1.3102148647712403e+01 7.4326391569063162e+01 7.7877176766647125e+00 init_forces: ! |2 2 -3.9716165827971759e+00 -7.6837521252356322e-01 -2.9701329593869974e+00 4 -2.8301789938519204e+00 4.4363289235161911e+00 7.7772075780831584e-01 5 -3.3651272886901951e+00 -8.8398645924637376e-01 -4.8218589043974625e-01 9 5.6142256014552028e-01 -3.3503734326272436e+00 -3.9578790750157866e+00 10 5.9825990292644859e-01 -1.8128627270334772e+00 -3.4116087344626513e+00 13 -4.3978316856284470e-02 7.7587427446639818e+00 -2.0272292185201839e+00 11 4.2349432252712100e+00 -4.8169644045574733e+00 2.7617774223712153e+00 12 -8.1844933401317430e+00 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