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zeolite test problem

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This commit is contained in:
Steve Plimpton
2022-09-21 10:59:52 -06:00
parent a6bbf8b4b1
commit e2c3dd61a5
2 changed files with 11 additions and 10 deletions
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4
examples/nwchem/data.zeolite
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@ -13,8 +13,8 @@ LAMMPS data file for SiO2 zeolite with one methane moleclue
Masses
1 28.0855
2 15.999
3 12.011
2 15.99491
3 12.0
4 1.008
Atoms

17
examples/nwchem/in.zeolite.qmmm
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@ -13,22 +13,23 @@ group qm type 3 4
# pair style must define stand-alone short-range Coulombics
# must specify mixing explicitly b/c hybrid/overlay
# arithmetic mixing for now
# MM Si,O = types 1,2
# QM C,H = types 3,4
# MM Si,O atoms do not LJ interact with each other (just via Buckingham)
# QM C,H atoms do not LJ interact with each other
# MM Si,O and QM C,H do LJ interact with each other
pair_style hybrid/overlay buck 6.5 lj/cut 6.5 coul/cut 6.5
pair_coeff 1 1 buck 3150.462646 0.35032282 626.7519553
pair_coeff 2 2 buck 659.595398 0.38609055 26.836679
pair_coeff 1 2 buck 27029.419922 0.19385082 148.099091
pair_coeff 1 2 buck 27029.419922 0.19385082 148.099091
pair_coeff 1 3 lj/cut 0.009087 3.613
pair_coeff 1 4 lj/cut 0.00344258 3.238
pair_coeff 2 3 lj/cut 0.01419429 3.1
pair_coeff 2 4 lj/cut 0.00537724 2.725
pair_coeff 2 4 lj/cut 0.0035857762359063315 1.932779 # same as water dimer
pair_coeff 3 3 lj/cut 0.0 3.4
pair_coeff 4 4 lj/cut 0.0 2.65
#pair_coeff 3 3 lj/cut 0.004746 3.4 # this should be zero eps
#pair_coeff 4 4 lj/cut 0.00068111 2.65 # ditto - just enable MM interact
pair_coeff * * coul/cut
bond_style harmonic
@ -41,7 +42,7 @@ angle_coeff 1 0.172325 109.5
delete_bonds qm multi remove special
#velocity all create 300.0 458732
velocity all create 300.0 458732
neighbor 1.0 bin
neigh_modify delay 0 every 1 check yes
@ -66,11 +67,11 @@ dump_modify 1 sort id format float "%20.16g"
# small timestep for QMMM
timestep 0.1
timestep 0.0001
thermo_style custom step cpu temp ke evdwl ecoul epair emol elong &
f_2 pe etotal press
thermo 1
run 3
run 20