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make fix bond/react example inputs more similar to other input examples in LAMMPS

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This commit is contained in:
Axel Kohlmeyer
2018-03-03 19:34:31 -05:00
parent e8eeb52636
commit 52446eed6d
2 changed files with 8 additions and 12 deletions
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10
examples/USER/misc/bond_react/nylon,6-6_melt/infromdata.class2
View File

@ -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

10
examples/USER/misc/bond_react/tiny_nylon/infromdata.class2
View File

@ -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