Loading examples/USER/misc/bond_react/nylon,6-6_melt/infromdata.class2 +4 −6 Original line number Diff line number Diff line Loading @@ -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 Loading @@ -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 & Loading @@ -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 examples/USER/misc/bond_react/tiny_nylon/infromdata.class2 +4 −6 Original line number Diff line number Diff line Loading @@ -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 Loading @@ -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 & Loading @@ -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 Loading
examples/USER/misc/bond_react/nylon,6-6_melt/infromdata.class2 +4 −6 Original line number Diff line number Diff line Loading @@ -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 Loading @@ -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 & Loading @@ -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
examples/USER/misc/bond_react/tiny_nylon/infromdata.class2 +4 −6 Original line number Diff line number Diff line Loading @@ -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 Loading @@ -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 & Loading @@ -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
