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multiscale
lammps
Commits
52446eed
Commit
52446eed
authored
7 years ago
by
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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examples/USER/misc/bond_react/nylon,6-6_melt/infromdata.class2
+4
-6
4 additions, 6 deletions
...les/USER/misc/bond_react/nylon,6-6_melt/infromdata.class2
examples/USER/misc/bond_react/tiny_nylon/infromdata.class2
+4
-6
4 additions, 6 deletions
examples/USER/misc/bond_react/tiny_nylon/infromdata.class2
with
8 additions
and
12 deletions
examples/USER/misc/bond_react/nylon,6-6_melt/infromdata.class2
+
4
−
6
View file @
52446eed
...
@@ -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
This diff is collapsed.
Click to expand it.
examples/USER/misc/bond_react/tiny_nylon/infromdata.class2
+
4
−
6
View file @
52446eed
...
@@ -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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