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better way to list rxn counts

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This commit is contained in:
jrgissing
2023-08-25 21:44:42 -04:00
parent cd5ebb86c8
commit 999c364b83
7 changed files with 8 additions and 8 deletions
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2
examples/PACKAGES/reaction/create_atoms_polystyrene/in.grow_styrene
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@ -40,7 +40,7 @@ fix 1 statted_grp_REACT nvt temp $T $T 100
fix 4 bond_react_MASTER_group temp/rescale 1 $T $T 1 1 fix 4 bond_react_MASTER_group temp/rescale 1 $T $T 1 1
thermo_style custom step temp press density f_myrxns[1] thermo_style custom step temp press density f_myrxns[*]
thermo 100 thermo 100

4
examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt
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@ -26,7 +26,7 @@ read_data large_nylon_melt.data.gz &
extra/angle/per/atom 15 & extra/angle/per/atom 15 &
extra/dihedral/per/atom 15 & extra/dihedral/per/atom 15 &
extra/improper/per/atom 25 & extra/improper/per/atom 25 &
extra/special/per/atom 25 extra/special/per/atom 25
velocity all create 800.0 4928459 dist gaussian velocity all create 800.0 4928459 dist gaussian
@ -50,7 +50,7 @@ fix 1 statted_grp_REACT nvt temp 800 800 100
# you can use the internally created 'bond_react_MASTER_group', like so: # you can use the internally created 'bond_react_MASTER_group', like so:
# fix 2 bond_react_MASTER_group temp/rescale 1 800 800 10 1 # fix 2 bond_react_MASTER_group temp/rescale 1 800 800 10 1
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[*] # cumulative reaction counts
# restart 100 restart1 restart2 # restart 100 restart1 restart2

2
examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized
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@ -44,7 +44,7 @@ fix rxns all bond/react stabilization yes statted_grp .03 &
fix 1 statted_grp_REACT nvt temp 300 300 100 fix 1 statted_grp_REACT nvt temp 300 300 100
thermo_style custom step temp f_rxns[1] f_rxns[2] f_rxns[3] f_rxns[4] thermo_style custom step temp f_rxns[*]
run 2000 run 2000

2
examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized
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@ -50,7 +50,7 @@ fix 1 statted_grp_REACT nvt temp 300 300 100
# by using the internally-created 'bond_react_MASTER_group', like so: # by using the internally-created 'bond_react_MASTER_group', like so:
fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 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[*]
# restart 100 restart1 restart2 # restart 100 restart1 restart2

2
examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability
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@ -54,7 +54,7 @@ fix 1 statted_grp_REACT nvt temp 300 300 100
# by using the internally-created 'bond_react_MASTER_group', like so: # by using the internally-created 'bond_react_MASTER_group', like so:
fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1
thermo_style custom step temp press density v_prob1 v_prob2 f_myrxns[1] f_myrxns[2] thermo_style custom step temp press density v_prob1 v_prob2 f_myrxns[*]
# restart 100 restart1 restart2 # restart 100 restart1 restart2

2
examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized
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@ -47,7 +47,7 @@ fix myrxns all bond/react stabilization no &
fix 1 all nve/limit .03 fix 1 all nve/limit .03
thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] thermo_style custom step temp press density f_myrxns[*]
# restart 100 restart1 restart2 # restart 100 restart1 restart2

2
examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized
View File

@ -51,7 +51,7 @@ fix 1 statted_grp_REACT nvt temp $T $T 100
fix 4 bond_react_MASTER_group temp/rescale 1 $T $T 1 1 fix 4 bond_react_MASTER_group temp/rescale 1 $T $T 1 1
thermo_style custom step temp press density f_rxn1[1] f_rxn1[2] f_rxn1[3] thermo_style custom step temp press density f_rxn1[*]
run 10000 run 10000