diff --git a/unittest/force-styles/tests/atomic-pair-atm.yaml b/unittest/force-styles/tests/atomic-pair-atm.yaml index 3297ae8ba6..dc0db1e37d 100644 --- a/unittest/force-styles/tests/atomic-pair-atm.yaml +++ b/unittest/force-styles/tests/atomic-pair-atm.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair atm pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.metal pair_style: atm 12.0 5.0 diff --git a/unittest/force-styles/tests/atomic-pair-edip.yaml b/unittest/force-styles/tests/atomic-pair-edip.yaml index c46742a30c..f7a16be94d 100644 --- a/unittest/force-styles/tests/atomic-pair-edip.yaml +++ b/unittest/force-styles/tests/atomic-pair-edip.yaml @@ -7,7 +7,7 @@ prerequisites: ! | pre_commands: ! | echo screen variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" atom_modify map array units metal lattice diamond 5.43 diff --git a/unittest/force-styles/tests/atomic-pair-meam_c.yaml b/unittest/force-styles/tests/atomic-pair-meam_c.yaml index 7e5e04f258..a254155a2b 100644 --- a/unittest/force-styles/tests/atomic-pair-meam_c.yaml +++ b/unittest/force-styles/tests/atomic-pair-meam_c.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair meam/c pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.metal pair_style: meam/c diff --git a/unittest/force-styles/tests/atomic-pair-meam_spline.yaml b/unittest/force-styles/tests/atomic-pair-meam_spline.yaml index 26b41e3246..e395d8b1b4 100644 --- a/unittest/force-styles/tests/atomic-pair-meam_spline.yaml +++ b/unittest/force-styles/tests/atomic-pair-meam_spline.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair meam/spline pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.metal pair_style: meam/spline diff --git a/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml b/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml index 255a424c9e..e8c744851b 100644 --- a/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml +++ b/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml @@ -7,7 +7,7 @@ prerequisites: ! | pre_commands: ! | echo screen variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" atom_modify map array units metal lattice diamond 5.43 diff --git a/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml b/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml index 4ac11509e6..635c57742c 100644 --- a/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml +++ b/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair polymorphic pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | change_box all x final 0 18 y final 0 18 z final 0 18 input_file: in.metal diff --git a/unittest/force-styles/tests/manybody-pair-airebo.yaml b/unittest/force-styles/tests/manybody-pair-airebo.yaml index 57c71a6325..1dfecf47f8 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair airebo pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.airebo pair_style: airebo 3.0 1 1 diff --git a/unittest/force-styles/tests/manybody-pair-airebo_00.yaml b/unittest/force-styles/tests/manybody-pair-airebo_00.yaml index 30fe7fde4e..408ed51ce0 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo_00.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo_00.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair airebo pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.airebo pair_style: airebo 3.0 0 0 diff --git a/unittest/force-styles/tests/manybody-pair-airebo_m.yaml b/unittest/force-styles/tests/manybody-pair-airebo_m.yaml index e5d4a97ec1..f57e9add95 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo_m.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo_m.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair airebo/morse pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.airebo pair_style: airebo/morse 3.0 1 1 diff --git a/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml b/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml index 50325ee197..770ee99d98 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair airebo/morse pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.airebo pair_style: airebo/morse 3.0 0 0 diff --git a/unittest/force-styles/tests/manybody-pair-bop.yaml b/unittest/force-styles/tests/manybody-pair-bop.yaml index 14ed8865a0..b750d77d8c 100644 --- a/unittest/force-styles/tests/manybody-pair-bop.yaml +++ b/unittest/force-styles/tests/manybody-pair-bop.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair bop pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" comm_modify cutoff 14.0 post_commands: ! | change_box all x final 0 14 y final 0 14 z final 0 14 diff --git a/unittest/force-styles/tests/manybody-pair-bop_save.yaml b/unittest/force-styles/tests/manybody-pair-bop_save.yaml index 72a2351f5d..c3102bcdcc 100644 --- a/unittest/force-styles/tests/manybody-pair-bop_save.yaml +++ b/unittest/force-styles/tests/manybody-pair-bop_save.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair bop pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" comm_modify cutoff 14.0 post_commands: ! | change_box all x final 0 14 y final 0 14 z final 0 14 diff --git a/unittest/force-styles/tests/manybody-pair-comb.yaml b/unittest/force-styles/tests/manybody-pair-comb.yaml index 58de3040c3..6a18ab6733 100644 --- a/unittest/force-styles/tests/manybody-pair-comb.yaml +++ b/unittest/force-styles/tests/manybody-pair-comb.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair comb pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody-charge pair_style: comb diff --git a/unittest/force-styles/tests/manybody-pair-comb3.yaml b/unittest/force-styles/tests/manybody-pair-comb3.yaml index 1d44d5e289..4b79f2b5b0 100644 --- a/unittest/force-styles/tests/manybody-pair-comb3.yaml +++ b/unittest/force-styles/tests/manybody-pair-comb3.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair comb3 pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody-charge pair_style: comb3 polar_off diff --git a/unittest/force-styles/tests/manybody-pair-extep.yaml b/unittest/force-styles/tests/manybody-pair-extep.yaml index 2bc3ad35a7..1a490a0120 100644 --- a/unittest/force-styles/tests/manybody-pair-extep.yaml +++ b/unittest/force-styles/tests/manybody-pair-extep.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair extep pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: extep diff --git a/unittest/force-styles/tests/manybody-pair-gw.yaml b/unittest/force-styles/tests/manybody-pair-gw.yaml index b9e284293e..b01e0221f3 100644 --- a/unittest/force-styles/tests/manybody-pair-gw.yaml +++ b/unittest/force-styles/tests/manybody-pair-gw.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair gw pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: gw diff --git a/unittest/force-styles/tests/manybody-pair-gw_zbl.yaml b/unittest/force-styles/tests/manybody-pair-gw_zbl.yaml index 7d9fd2460d..6c5c302770 100644 --- a/unittest/force-styles/tests/manybody-pair-gw_zbl.yaml +++ b/unittest/force-styles/tests/manybody-pair-gw_zbl.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair gw/zbl pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: gw/zbl diff --git a/unittest/force-styles/tests/manybody-pair-lcbop.yaml b/unittest/force-styles/tests/manybody-pair-lcbop.yaml index c666afd3ae..6e07460668 100644 --- a/unittest/force-styles/tests/manybody-pair-lcbop.yaml +++ b/unittest/force-styles/tests/manybody-pair-lcbop.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair lcbop pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: lcbop diff --git a/unittest/force-styles/tests/manybody-pair-meam_c.yaml b/unittest/force-styles/tests/manybody-pair-meam_c.yaml index 2f5051abad..23593c1cca 100644 --- a/unittest/force-styles/tests/manybody-pair-meam_c.yaml +++ b/unittest/force-styles/tests/manybody-pair-meam_c.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair meam/c pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: meam/c diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap.yaml index a45d7a8f49..32927b9750 100644 --- a/unittest/force-styles/tests/manybody-pair-mliap_snap.yaml +++ b/unittest/force-styles/tests/manybody-pair-mliap_snap.yaml @@ -7,7 +7,7 @@ prerequisites: ! | pair zbl pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: hybrid/overlay zbl 4.0 4.8 mliap model linear Ta06A.mliap.model descriptor diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml index e4719e6eb5..b5e6ca7b36 100644 --- a/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml +++ b/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml @@ -7,7 +7,7 @@ prerequisites: ! | pair zbl pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" variable zblz1 index 49 variable zblz2 index 15 post_commands: ! "" diff --git a/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml b/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml index bd33af6f16..c449e733ce 100644 --- a/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml +++ b/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair nb3b/harmonic pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" variable units delete variable units index real post_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml b/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml index 2aee0ed5fb..ba10a03e94 100644 --- a/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml +++ b/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair polymorphic pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | change_box all x final 0 9.8 y final 0 9.8 z final 0 9.8 input_file: in.manybody diff --git a/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml b/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml index 2025068084..8f8ed15eeb 100644 --- a/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml +++ b/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair polymorphic pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | change_box all x final 0 9.9 y final 0 9.9 z final 0 9.9 input_file: in.manybody diff --git a/unittest/force-styles/tests/manybody-pair-rebo.yaml b/unittest/force-styles/tests/manybody-pair-rebo.yaml index 6cc14a8259..94c442cc58 100644 --- a/unittest/force-styles/tests/manybody-pair-rebo.yaml +++ b/unittest/force-styles/tests/manybody-pair-rebo.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair rebo pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.airebo pair_style: rebo diff --git a/unittest/force-styles/tests/manybody-pair-snap.yaml b/unittest/force-styles/tests/manybody-pair-snap.yaml index 2dc2b6a568..e1d466f1f0 100644 --- a/unittest/force-styles/tests/manybody-pair-snap.yaml +++ b/unittest/force-styles/tests/manybody-pair-snap.yaml @@ -7,7 +7,7 @@ prerequisites: ! | pair zbl pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: hybrid/overlay zbl 4.0 4.8 snap diff --git a/unittest/force-styles/tests/manybody-pair-snap_chem.yaml b/unittest/force-styles/tests/manybody-pair-snap_chem.yaml index 8e8c2c8f86..10098a64d9 100644 --- a/unittest/force-styles/tests/manybody-pair-snap_chem.yaml +++ b/unittest/force-styles/tests/manybody-pair-snap_chem.yaml @@ -7,7 +7,7 @@ prerequisites: ! | pair zbl pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: hybrid/overlay zbl 4.0 4.2 snap diff --git a/unittest/force-styles/tests/manybody-pair-sw-multi.yaml b/unittest/force-styles/tests/manybody-pair-sw-multi.yaml index 45d912c0c2..5152d63b2a 100644 --- a/unittest/force-styles/tests/manybody-pair-sw-multi.yaml +++ b/unittest/force-styles/tests/manybody-pair-sw-multi.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair sw pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: sw diff --git a/unittest/force-styles/tests/manybody-pair-sw.yaml b/unittest/force-styles/tests/manybody-pair-sw.yaml index 0d18a55a9d..f3744ec031 100644 --- a/unittest/force-styles/tests/manybody-pair-sw.yaml +++ b/unittest/force-styles/tests/manybody-pair-sw.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair sw pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: sw diff --git a/unittest/force-styles/tests/manybody-pair-tersoff.yaml b/unittest/force-styles/tests/manybody-pair-tersoff.yaml index b3f2e22f48..c3c6b39fd8 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair tersoff pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: tersoff diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml index 6427c8f9fa..5f6655aeb1 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair tersoff/mod pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: tersoff/mod diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml index f172c97895..e14866b11c 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair tersoff/mod/c pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: tersoff/mod/c diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml index 3cb005cf46..36a30ac27b 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair tersoff/table pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: tersoff/table diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml index d11fed80ca..05808d5520 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair tersoff/zbl pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: tersoff/zbl diff --git a/unittest/force-styles/tests/manybody-pair-vashishta.yaml b/unittest/force-styles/tests/manybody-pair-vashishta.yaml index d0f2eb94ad..50baf7d7a0 100644 --- a/unittest/force-styles/tests/manybody-pair-vashishta.yaml +++ b/unittest/force-styles/tests/manybody-pair-vashishta.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair vashishta pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: vashishta diff --git a/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml b/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml index b04f710dac..7bf18c0058 100644 --- a/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml +++ b/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair vashishta/table pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: vashishta/table 10000 0.2 diff --git a/unittest/force-styles/tests/manybody-pair_edip_multi.yaml b/unittest/force-styles/tests/manybody-pair_edip_multi.yaml index ae1200100b..5aa31dcc9e 100644 --- a/unittest/force-styles/tests/manybody-pair_edip_multi.yaml +++ b/unittest/force-styles/tests/manybody-pair_edip_multi.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair edip/multi pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: edip/multi diff --git a/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml b/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml index bdb35df831..02bf840ad9 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml @@ -1,7 +1,7 @@ --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 16:17:46 202 -epsilon: 5e-14 +epsilon: 7.5e-14 prerequisites: ! | atom full pair born/coul/dsf diff --git a/unittest/force-styles/tests/mol-pair-buck.yaml b/unittest/force-styles/tests/mol-pair-buck.yaml index 947e2e9755..562ff550a5 100644 --- a/unittest/force-styles/tests/mol-pair-buck.yaml +++ b/unittest/force-styles/tests/mol-pair-buck.yaml @@ -1,7 +1,7 @@ --- lammps_version: 21 Jul 2020 date_generated: Fri Jul 31 12:07:29 202 -epsilon: 5e-14 +epsilon: 7.5e-14 prerequisites: ! | atom full pair buck diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml index f93f53861d..ed7db64343 100644 --- a/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml @@ -1,7 +1,7 @@ --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 08:33:03 202 -epsilon: 5e-14 +epsilon: 5e-13 prerequisites: ! | atom full pair buck/coul/long diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml index 8082009c41..30891f3e60 100644 --- a/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml @@ -1,7 +1,7 @@ --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 08:36:45 202 -epsilon: 5e-14 +epsilon: 2.5e-13 prerequisites: ! | atom full pair buck/coul/msm diff --git a/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml b/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml index f37079d9ad..a0e6bbbe90 100644 --- a/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml @@ -8,7 +8,7 @@ prerequisites: ! | pre_commands: ! | variable units index metal variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic velocity all scale 100.0 diff --git a/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml b/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml index fcb8b91122..68f0a9c0a1 100644 --- a/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml @@ -8,7 +8,7 @@ prerequisites: ! | pre_commands: ! | variable units index metal variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic velocity all scale 100.0 diff --git a/unittest/force-styles/tests/mol-pair-e3b.yaml b/unittest/force-styles/tests/mol-pair-e3b.yaml index 961cd77784..342db5b02b 100644 --- a/unittest/force-styles/tests/mol-pair-e3b.yaml +++ b/unittest/force-styles/tests/mol-pair-e3b.yaml @@ -8,7 +8,7 @@ prerequisites: ! | pair e3b pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol diff --git a/unittest/force-styles/tests/mol-pair-lj_cubic.yaml b/unittest/force-styles/tests/mol-pair-lj_cubic.yaml index 3850747330..f7ac67a3a9 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cubic.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cubic.yaml @@ -1,7 +1,7 @@ --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 13:39:00 202 -epsilon: 5e-14 +epsilon: 7.5e-14 prerequisites: ! | atom full pair lj/cubic diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml index 3c550f4a7d..cccc9ba760 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml @@ -7,7 +7,7 @@ prerequisites: ! | pair lj/cut/tip4p/cut pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml index 7b334554b3..820bef3fc3 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml @@ -8,7 +8,7 @@ prerequisites: ! | kspace pppm/tip4p pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml index 254b45b510..f9fcfd8a40 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml @@ -8,7 +8,7 @@ prerequisites: ! | kspace pppm/tip4p pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml index cab2e7c3c1..40a342f24a 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml @@ -8,7 +8,7 @@ prerequisites: ! | kspace pppm/tip4p pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 16 diff --git a/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml index 6e7a91b1d4..b713dbfdd6 100644 --- a/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml @@ -8,7 +8,7 @@ prerequisites: ! | kspace pppm/disp/tip4p pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 diff --git a/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml index 359f98d281..411716eb84 100644 --- a/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml @@ -8,7 +8,7 @@ prerequisites: ! | kspace pppm/disp/tip4p pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 16 diff --git a/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml b/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml index 2d9e3c7666..8bf231754b 100644 --- a/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml @@ -1,13 +1,13 @@ --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 6 16:52:44 202 -epsilon: 1e-14 +epsilon: 7.5e-13 prerequisites: ! | atom full pair tip4p/cut pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol diff --git a/unittest/force-styles/tests/mol-pair-tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-tip4p_long.yaml index 9d96a981c2..a81c8caab3 100644 --- a/unittest/force-styles/tests/mol-pair-tip4p_long.yaml +++ b/unittest/force-styles/tests/mol-pair-tip4p_long.yaml @@ -7,7 +7,7 @@ prerequisites: ! | pair tip4p/long pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 diff --git a/unittest/force-styles/tests/mol-pair-tip4p_long_soft.yaml b/unittest/force-styles/tests/mol-pair-tip4p_long_soft.yaml index c55d60adf9..156e60afdd 100644 --- a/unittest/force-styles/tests/mol-pair-tip4p_long_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-tip4p_long_soft.yaml @@ -9,7 +9,7 @@ prerequisites: ! | pair lj/cut pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 diff --git a/unittest/force-styles/tests/mol-pair-tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-tip4p_table.yaml index 6dd612151f..83d7d6d289 100644 --- a/unittest/force-styles/tests/mol-pair-tip4p_table.yaml +++ b/unittest/force-styles/tests/mol-pair-tip4p_table.yaml @@ -7,7 +7,7 @@ prerequisites: ! | pair tip4p/long pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 16 diff --git a/unittest/force-styles/tests/mol-pair-zbl.yaml b/unittest/force-styles/tests/mol-pair-zbl.yaml index 8aca114255..48046b9584 100644 --- a/unittest/force-styles/tests/mol-pair-zbl.yaml +++ b/unittest/force-styles/tests/mol-pair-zbl.yaml @@ -1,7 +1,7 @@ --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 14:40:56 202 -epsilon: 1e-12 +epsilon: 2e-12 prerequisites: ! | atom full pair zbl