update pair style unit test input files to be compatible with testing GPU package styles

2020-08-23 21:47:17 -04:00
parent 5ed24b330e
commit 13cf665712
56 changed files with 57 additions and 57 deletions
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.metal
 pair_style: atm 12.0 5.0
--- a/unittest/force-styles/tests/atomic-pair-edip.yaml
+++ b/unittest/force-styles/tests/atomic-pair-edip.yaml
@ -7,7 +7,7 @@ prerequisites: ! |
 pre_commands: ! |
  echo screen
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.metal
 pair_style: meam/c
--- a/unittest/force-styles/tests/atomic-pair-meam_spline.yaml
+++ b/unittest/force-styles/tests/atomic-pair-meam_spline.yaml
@ -6,7 +6,7 @@ prerequisites: ! |
  pair meam/spline
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
  atom_modify     map array
  units           metal
  lattice         diamond 5.43
--- a/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml
+++ b/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml
@ -6,7 +6,7 @@ prerequisites: ! |
  pair polymorphic
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.airebo
 pair_style: airebo 3.0 1 1
--- a/unittest/force-styles/tests/manybody-pair-airebo_00.yaml
+++ b/unittest/force-styles/tests/manybody-pair-airebo_00.yaml
@ -6,7 +6,7 @@ prerequisites: ! |
  pair airebo
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.airebo
 pair_style: airebo/morse 3.0 1 1
--- a/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml
+++ b/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml
@ -6,7 +6,7 @@ prerequisites: ! |
  pair airebo/morse
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
  comm_modify cutoff 14.0
 post_commands: ! |
  change_box all x final 0 14 y final 0 14 z final 0 14
--- a/unittest/force-styles/tests/manybody-pair-bop_save.yaml
+++ b/unittest/force-styles/tests/manybody-pair-bop_save.yaml
@ -6,7 +6,7 @@ prerequisites: ! |
  pair bop
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody-charge
 pair_style: comb
--- a/unittest/force-styles/tests/manybody-pair-comb3.yaml
+++ b/unittest/force-styles/tests/manybody-pair-comb3.yaml
@ -6,7 +6,7 @@ prerequisites: ! |
  pair comb3
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: extep
--- a/unittest/force-styles/tests/manybody-pair-gw.yaml
+++ b/unittest/force-styles/tests/manybody-pair-gw.yaml
@ -6,7 +6,7 @@ prerequisites: ! |
  pair gw
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: gw/zbl
--- a/unittest/force-styles/tests/manybody-pair-lcbop.yaml
+++ b/unittest/force-styles/tests/manybody-pair-lcbop.yaml
@ -6,7 +6,7 @@ prerequisites: ! |
  pair lcbop
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: meam/c
--- a/unittest/force-styles/tests/manybody-pair-mliap_snap.yaml
+++ b/unittest/force-styles/tests/manybody-pair-mliap_snap.yaml
@ -7,7 +7,7 @@ prerequisites: ! |
  pair zbl
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
  variable zblz1 index 49
  variable zblz2 index 15
 post_commands: ! ""
--- a/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml
+++ b/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml
@ -6,7 +6,7 @@ prerequisites: ! |
  pair nb3b/harmonic
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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: ! |
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
  change_box all x final 0 9.8 y final 0 9.8 z final 0 9.8
 input_file: in.manybody
--- a/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml
+++ b/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml
@ -6,7 +6,7 @@ prerequisites: ! |
  pair polymorphic
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.airebo
 pair_style: rebo
--- a/unittest/force-styles/tests/manybody-pair-snap.yaml
+++ b/unittest/force-styles/tests/manybody-pair-snap.yaml
@ -7,7 +7,7 @@ prerequisites: ! |
  pair zbl
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: hybrid/overlay zbl 4.0 4.2 snap
--- a/unittest/force-styles/tests/manybody-pair-sw-multi.yaml
+++ b/unittest/force-styles/tests/manybody-pair-sw-multi.yaml
@ -6,7 +6,7 @@ prerequisites: ! |
  pair sw
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: sw
--- a/unittest/force-styles/tests/manybody-pair-tersoff.yaml
+++ b/unittest/force-styles/tests/manybody-pair-tersoff.yaml
@ -6,7 +6,7 @@ prerequisites: ! |
  pair tersoff
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: tersoff/mod
--- a/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml
+++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml
@ -6,7 +6,7 @@ prerequisites: ! |
  pair tersoff/mod/c
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: tersoff/table
--- a/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml
+++ b/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml
@ -6,7 +6,7 @@ prerequisites: ! |
  pair tersoff/zbl
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: vashishta
--- a/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml
+++ b/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml
@ -6,7 +6,7 @@ prerequisites: ! |
  pair vashishta/table
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: edip/multi
--- a/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml
+++ b/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml
@ -1,7 +1,7 @@
 ---
 lammps_version: 21 Jul 2020
 date_generated: Sat Aug  1 16:17:46 202
-epsilon: 5e-14
+epsilon: 7.5e-14
 prerequisites: ! |
  atom full
  pair born/coul/dsf
--- a/unittest/force-styles/tests/mol-pair-buck.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck.yaml
@ -1,7 +1,7 @@
 ---
 lammps_version: 21 Jul 2020
 date_generated: Fri Jul 31 12:07:29 202
-epsilon: 5e-14
+epsilon: 7.5e-14
 prerequisites: ! |
  atom full
  pair buck
--- a/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml
@ -1,7 +1,7 @@
 ---
 lammps_version: 21 Jul 2020
 date_generated: Sat Aug  1 08:33:03 202
-epsilon: 5e-14
+epsilon: 5e-13
 prerequisites: ! |
  atom full
  pair buck/coul/long
--- a/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml
@ -1,7 +1,7 @@
 ---
 lammps_version: 21 Jul 2020
 date_generated: Sat Aug  1 08:36:45 202
-epsilon: 5e-14
+epsilon: 2.5e-13
 prerequisites: ! |
  atom full
  pair buck/coul/msm
--- a/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml
@ -8,7 +8,7 @@ prerequisites: ! |
 pre_commands: ! |
  variable units index metal
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
  pair_modify mix arithmetic
  velocity all scale 100.0
--- a/unittest/force-styles/tests/mol-pair-e3b.yaml
+++ b/unittest/force-styles/tests/mol-pair-e3b.yaml
@ -8,7 +8,7 @@ prerequisites: ! |
  pair e3b
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
  pair_modify mix arithmetic
 input_file: in.fourmol
--- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml
@ -8,7 +8,7 @@ prerequisites: ! |
  kspace pppm/tip4p
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
  pair_modify mix arithmetic
  pair_modify table 0
--- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml
@ -8,7 +8,7 @@ prerequisites: ! |
  kspace pppm/tip4p
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
  pair_modify mix arithmetic
  pair_modify table 0
--- a/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml
@ -8,7 +8,7 @@ prerequisites: ! |
  kspace pppm/disp/tip4p
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
  pair_modify mix arithmetic
 input_file: in.fourmol
--- a/unittest/force-styles/tests/mol-pair-tip4p_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-tip4p_long.yaml
@ -7,7 +7,7 @@ prerequisites: ! |
  pair tip4p/long
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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 "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
  pair_modify mix arithmetic
  pair_modify table 0
--- a/unittest/force-styles/tests/mol-pair-tip4p_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-tip4p_table.yaml
@ -7,7 +7,7 @@ prerequisites: ! |
  pair tip4p/long
 pre_commands: ! |
  variable newton_pair delete
-  variable newton_pair index on
+  if "$(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
--- 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