diff --git a/unittest/force-styles/tests/atomic-pair-reax_c.yaml b/unittest/force-styles/tests/atomic-pair-reax_c.yaml index 9eaad2a949..c4d41a2f2a 100644 --- a/unittest/force-styles/tests/atomic-pair-reax_c.yaml +++ b/unittest/force-styles/tests/atomic-pair-reax_c.yaml @@ -3,8 +3,8 @@ lammps_version: 2 Jul 2021 date_generated: Wed Jul 21 15:49:45 2021 epsilon: 1e-11 prerequisites: ! | - pair reax/c - fix qeq/reax + pair reaxff + fix qeq/reaxff pre_commands: ! | echo screen variable newton_pair delete @@ -27,9 +27,9 @@ pre_commands: ! | set type 3 charge -0.01 velocity all create 100 4534624 loop geom post_commands: ! | - fix qeq all qeq/reax 1 0.0 8.0 1.0e-20 reax/c + fix qeq all qeq/reaxff 1 0.0 8.0 1.0e-20 reaxff input_file: in.empty -pair_style: reax/c NULL checkqeq yes +pair_style: reaxff NULL checkqeq yes pair_coeff: ! | * * ffield.reax.mattsson H C O extract: ! "" diff --git a/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml b/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml index 59cb7b5261..c766c242f9 100644 --- a/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml +++ b/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml @@ -3,8 +3,8 @@ lammps_version: 2 Jul 2021 date_generated: Wed Jul 21 15:49:47 2021 epsilon: 1e-12 prerequisites: ! | - pair reax/c - fix qeq/reax + pair reaxff + fix qeq/reaxff pre_commands: ! | echo screen variable newton_pair delete @@ -27,9 +27,9 @@ pre_commands: ! | set type 3 charge -0.01 velocity all create 100 4534624 loop geom post_commands: ! | - fix qeq all qeq/reax 1 0.0 8.0 1.0e-20 reax/c + fix qeq all qeq/reaxff 1 0.0 8.0 1.0e-20 reaxff input_file: in.empty -pair_style: reax/c NULL checkqeq yes lgvdw yes safezone 1.6 +pair_style: reaxff NULL checkqeq yes lgvdw yes safezone 1.6 pair_coeff: ! | * * ffield.reax.lg H C O extract: ! "" diff --git a/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml b/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml index 97fbc95c46..de9527d99e 100644 --- a/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml +++ b/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml @@ -3,7 +3,7 @@ lammps_version: 2 Jul 2021 date_generated: Wed Jul 21 15:49:48 2021 epsilon: 5e-13 prerequisites: ! | - pair reax/c + pair reaxff pre_commands: ! | echo screen variable newton_pair delete @@ -24,7 +24,7 @@ pre_commands: ! | velocity all create 100 4534624 loop geom post_commands: ! "" input_file: in.empty -pair_style: reax/c NULL checkqeq no +pair_style: reaxff NULL checkqeq no pair_coeff: ! | * * ffield.reax.mattsson C C extract: ! "" diff --git a/unittest/force-styles/tests/atomic-pair-reax_c_tabulate.yaml b/unittest/force-styles/tests/atomic-pair-reax_c_tabulate.yaml index 23e046037c..59a7f2eea4 100644 --- a/unittest/force-styles/tests/atomic-pair-reax_c_tabulate.yaml +++ b/unittest/force-styles/tests/atomic-pair-reax_c_tabulate.yaml @@ -3,8 +3,8 @@ lammps_version: 2 Jul 2021 date_generated: Wed Jul 21 15:49:50 2021 epsilon: 1e-12 prerequisites: ! | - pair reax/c - fix qeq/reax + pair reaxff + fix qeq/reaxff pre_commands: ! | echo screen shell cp ${input_dir}/reaxff.control reaxff-1.control @@ -28,9 +28,9 @@ pre_commands: ! | set type 3 charge -0.01 velocity all create 100 4534624 loop geom post_commands: ! | - fix qeq all qeq/reax 1 0.0 8.0 1.0e-20 reax/c + fix qeq all qeq/reaxff 1 0.0 8.0 1.0e-20 reaxff input_file: in.empty -pair_style: reax/c reaxff-1.control checkqeq yes +pair_style: reaxff reaxff-1.control checkqeq yes pair_coeff: ! | * * ffield.reax.mattsson H C O extract: ! ""