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Commit 52446eed authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
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make fix bond/react example inputs more similar to other input examples in LAMMPS

parent e8eeb526
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...@@ -6,8 +6,6 @@ boundary p p p ...@@ -6,8 +6,6 @@ boundary p p p
atom_style full atom_style full
log testing_log
kspace_style pppm 1.0e-2 # actually, this appears required to check 1-3 neighbors kspace_style pppm 1.0e-2 # actually, this appears required to check 1-3 neighbors
pair_style lj/class2/coul/long 8.5 pair_style lj/class2/coul/long 8.5
...@@ -31,7 +29,7 @@ molecule mol4 rxn1_stp2_reacted.data_template ...@@ -31,7 +29,7 @@ molecule mol4 rxn1_stp2_reacted.data_template
thermo 50 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 & fix myrxns all bond/react stabilization yes statted_grp .03 &
react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map & react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map &
...@@ -46,9 +44,9 @@ fix 1 statted_grp nvt temp 800 800 100 ...@@ -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 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 run 200000
write_restart restart_longrun # write_restart restart_longrun
write_data restart_longrun.data # write_data restart_longrun.data
...@@ -7,8 +7,6 @@ boundary p p p ...@@ -7,8 +7,6 @@ boundary p p p
atom_style full atom_style full
log testing_log
kspace_style pppm 1.0e-2 # actually, this appears required to make LAMMPS to check 1-3 neighbors 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 pair_style lj/class2/coul/long 8.5
...@@ -32,7 +30,7 @@ molecule mol4 rxn1_stp2_reacted.data_template ...@@ -32,7 +30,7 @@ molecule mol4 rxn1_stp2_reacted.data_template
thermo 50 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 & fix myrxns all bond/react stabilization yes statted_grp .03 &
react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map & 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 ...@@ -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] thermo_style custom step temp press density f_myrxns[1] f_myrxns[2]
restart 100 restart1 restart2 # restart 100 restart1 restart2
run 10000 run 10000
write_restart restart_longrun # write_restart restart_longrun
write_data restart_longrun.data # write_data restart_longrun.data
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