diff --git a/unittest/force-styles/tests/atomic-pair-reaxff-acks2_efield.yaml b/unittest/force-styles/tests/atomic-pair-reaxff-acks2_efield.yaml new file mode 100644 index 0000000000..9072cdd312 --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-reaxff-acks2_efield.yaml @@ -0,0 +1,175 @@ +--- +lammps_version: 29 Sep 2021 +date_generated: Thu Sep 30 07:02:40 2021 +epsilon: 5e-09 +skip_tests: omp +prerequisites: ! | + pair reaxff + fix acks2/reaxff + fix efield +pre_commands: ! | + echo screen + variable newton_pair delete + variable newton_pair index on + atom_modify map array + units real + atom_style charge + lattice diamond 3.77 + region box block 0 2 0 2 0 2 + create_box 2 box + create_atoms 1 box + displace_atoms all random 0.1 0.1 0.1 623426 + mass 1 1.0 + mass 2 16.0 + set type 1 type/fraction 2 0.333333333 998877 + set type 1 charge 0.01 + set type 2 charge -0.02 + velocity all create 100 4534624 loop geom +post_commands: ! | + fix qeq all acks2/reaxff 1 0.0 8.0 1.0e-20 reaxff + fix field all efield 0.01 0.01 0.01 +input_file: in.empty +pair_style: reaxff NULL checkqeq yes +pair_coeff: ! | + * * acks2_ff.water H O +extract: ! 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