From 52446eed6def5e63af6acc4b561cab1f9f50fd94 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer <akohlmey@gmail.com> Date: Sat, 3 Mar 2018 19:34:31 -0500 Subject: [PATCH] make fix bond/react example inputs more similar to other input examples in LAMMPS --- .../misc/bond_react/nylon,6-6_melt/infromdata.class2 | 10 ++++------ .../USER/misc/bond_react/tiny_nylon/infromdata.class2 | 10 ++++------ 2 files changed, 8 insertions(+), 12 deletions(-) diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/infromdata.class2 b/examples/USER/misc/bond_react/nylon,6-6_melt/infromdata.class2 index fe16120b82..9d51b17b5d 100644 --- a/examples/USER/misc/bond_react/nylon,6-6_melt/infromdata.class2 +++ b/examples/USER/misc/bond_react/nylon,6-6_melt/infromdata.class2 @@ -6,8 +6,6 @@ boundary p p p atom_style full -log testing_log - kspace_style pppm 1.0e-2 # actually, this appears required to check 1-3 neighbors pair_style lj/class2/coul/long 8.5 @@ -31,7 +29,7 @@ molecule mol4 rxn1_stp2_reacted.data_template thermo 50 -dump 1 all xyz 100 test_vis.xyz +# dump 1 all xyz 100 test_vis.xyz fix myrxns all bond/react stabilization yes statted_grp .03 & react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map & @@ -46,9 +44,9 @@ fix 1 statted_grp nvt temp 800 800 100 thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] # cumulative reaction counts -restart 100 restart1 restart2 +# restart 100 restart1 restart2 run 200000 -write_restart restart_longrun -write_data restart_longrun.data +# write_restart restart_longrun +# write_data restart_longrun.data diff --git a/examples/USER/misc/bond_react/tiny_nylon/infromdata.class2 b/examples/USER/misc/bond_react/tiny_nylon/infromdata.class2 index 046e1d0d1f..9efc7ec98f 100644 --- a/examples/USER/misc/bond_react/tiny_nylon/infromdata.class2 +++ b/examples/USER/misc/bond_react/tiny_nylon/infromdata.class2 @@ -7,8 +7,6 @@ boundary p p p atom_style full -log testing_log - kspace_style pppm 1.0e-2 # actually, this appears required to make LAMMPS to check 1-3 neighbors pair_style lj/class2/coul/long 8.5 @@ -32,7 +30,7 @@ molecule mol4 rxn1_stp2_reacted.data_template thermo 50 -dump 1 all xyz 1 test_vis.xyz +# dump 1 all xyz 1 test_vis.xyz fix myrxns all bond/react stabilization yes statted_grp .03 & react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map & @@ -44,9 +42,9 @@ fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] -restart 100 restart1 restart2 +# restart 100 restart1 restart2 run 10000 -write_restart restart_longrun -write_data restart_longrun.data +# write_restart restart_longrun +# write_data restart_longrun.data -- GitLab