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rename pair style lebedeva to lebedeva/z to be consistent with kolmolgorov/crespi/z

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This commit is contained in:
Axel Kohlmeyer
2019-01-03 17:17:10 -05:00
parent abcba913ab
commit 7323179de3
12 changed files with 57 additions and 44 deletions
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24
examples/USER/misc/lebedeva/2particles.in
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@ -1,4 +1,4 @@
# After running LAMMPS with this input script a number of dump files is created.
# After running LAMMPS with this input script a number of dump files is created.
# To extract the data from there I used grep script:
# grep '^2 ' *cfg > LammpsResult.dat
# After that after removing some text from LammpsResult.dat,
@ -8,17 +8,17 @@
# Email: softquake@gmail.com
# ---------- Start simulation ---------------------
# ---------- Start simulation ---------------------
clear
units metal
dimension 3
boundary f f f
atom_style atomic
units metal
dimension 3
boundary f f f
atom_style atomic
# ========================== Create Atomistic Structure ===========================
region whole block 0 20 0 20 0 10
create_box 2 whole
create_box 2 whole
read_data 2particles.dat add append
@ -27,22 +27,22 @@ group graphite type 1 2
group graphene1 type 1
group graphene2 type 2
pair_style hybrid/overlay lebedeva 20
pair_style hybrid/overlay lebedeva/z 20
pair_coeff * * none
pair_coeff 1 2 lebedeva CC.Lebedeva C C
pair_coeff 1 2 lebedeva/z CC.Lebedeva C C
mass 1 12.01 # Carbon
mass 2 12.01 # Carbon
neighbor 0.3 bin
neigh_modify delay 1 check yes
neighbor 0.3 bin
neigh_modify delay 1 check yes
compute peratom all pe/atom
dump 1 all custom 1 dump_lebedeva_*.cfg id x y z c_peratom fx fy fz
dump_modify 1 pad 3
thermo 10
thermo 10
thermo_style custom step pe press temp
thermo_modify lost ignore