diff --git a/unittest/force-styles/tests/atomic-pair-reaxff-acks2.yaml b/unittest/force-styles/tests/atomic-pair-reaxff-acks2.yaml index 9fc6e54858..57c57563fe 100644 --- a/unittest/force-styles/tests/atomic-pair-reaxff-acks2.yaml +++ b/unittest/force-styles/tests/atomic-pair-reaxff-acks2.yaml @@ -1,6 +1,6 @@ --- lammps_version: 31 Aug 2021 -date_generated: Tue Sep 14 16:33:13 2021 +date_generated: Tue Sep 21 14:40:37 2021 epsilon: 2e-10 skip_tests: omp prerequisites: ! | @@ -15,162 +15,159 @@ pre_commands: ! | atom_style charge lattice diamond 3.77 region box block 0 2 0 2 0 2 - create_box 3 box + 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 12.0 - mass 3 16.0 + mass 2 16.0 set type 1 type/fraction 2 0.5 998877 - set type 2 type/fraction 3 0.5 887766 - set type 1 charge 0.00 - set type 2 charge 0.01 - set type 3 charge -0.01 + set type 1 charge 0.01 + set type 2 charge -0.01 velocity all create 100 4534624 loop geom post_commands: ! | - fix qeq all acks2/reaxff 1 0.0 8.0 1.0e-20 reaxff + fix qeq all acks2/reaxff 1 0.0 8.0 1.0e-6 reaxff input_file: in.empty pair_style: reaxff NULL checkqeq yes pair_coeff: ! | - * * ffield.reax.mattsson H C O + * * acks2_ff.water H O extract: ! 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