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more examples

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This commit is contained in:
Steve Plimpton
2022-05-12 16:32:35 -06:00
parent c326bd1caf
commit 9876fe18dc
6 changed files with 13 additions and 81 deletions
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11
examples/nwchem/data.water.dimer
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@ -1,8 +1,8 @@
LAMMPS data file for water dimer in large box
6 atoms
2 bonds
1 angles
4 bonds
2 angles
2 atom types
1 bond types
1 angle types
@ -17,11 +17,11 @@ Masses
Bond Coeffs
1 1.0 1.0
1 554.25 1.0
Angle Coeffs
1 1.0 109.47
1 47.755 109.4
Atoms
@ -36,7 +36,10 @@ Bonds
1 1 1 2
2 1 1 3
3 1 4 5
4 1 4 6
Angles
1 1 2 1 3
2 1 5 4 6

34
examples/nwchem/in.water.dimer
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@ -1,34 +0,0 @@
# AIMD with NWChem for water dimer
units real
atom_style full
bond_style harmonic
angle_style harmonic
read_data data.water.dimer
group mm molecule 1
group qm molecule 2
pair_style hybrid/overlay lj/cut 6.0 coul/cut 6.0
pair_coeff 1 1 lj/cut 1.0 1.0
pair_coeff 2 2 lj/cut 1.0 1.0
pair_coeff * * coul/cut
neighbor 1.0 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 qm nwchem template-water.nw water-dimer.nw &
SCREEN O H
# log.pwdft.water-dimer O H
fix_modify 2 energy yes
dump 1 all custom 1 dump.water.dimer id x y z fx fy fz
timestep 0.001
thermo 1
run 0

4
examples/nwchem/in.water.dimer.mm
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@ -36,11 +36,11 @@ compute 3 all reduce max v_fxabs v_fyabs v_fzabs v_qabs
dump 1 all custom 1 dump.water.dimer.mm id x y z q fx fy fz
dump_modify 1 sort id format float "%20.16g"
timestep 0.01
timestep 1.0
thermo_style custom step cpu temp ke evdwl ecoul epair emol elong pe etotal press &
c_2 c_3[*]
thermo 1
run 1000
run 10

8
examples/nwchem/in.water.dimer.qmmm
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@ -29,8 +29,8 @@ neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 qm nwchem template-water.nw water-dimer.nw &
log.pwdft.water-dimer O H
fix 2 qm nwchem template.water.nw water.dimer.nw &
log.pwdft.water.dimer O H
fix_modify 2 energy yes
compute 1 all pair/local dist
@ -45,11 +45,11 @@ compute 3 all reduce max v_fxabs v_fyabs v_fzabs v_qabs
dump 1 all custom 1 dump.water.dimer.qmmm id x y z q fx fy fz
dump_modify 1 sort id format float "%20.16g"
timestep 0.01
timestep 1.0
thermo_style custom step cpu temp ke evdwl ecoul epair emol elong f_2 pe etotal press &
c_2 c_3[*]
thermo 1
run 1000
run 10

18
examples/nwchem/template-w.nw
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@ -1,18 +0,0 @@
Title "LAMMPS wrapping of PWDFT"
memory 1900 mb
FILEINSERT
echo
GEOMINSERT
nwpw
2d-hcurve
initialize_wavefunction on
cutoff 10.0
xc pbe
end
task pspw gradient

19
examples/nwchem/template-water.nw
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@ -1,19 +0,0 @@
Title "LAMMPS wrapping of PWDFT"
memory 1900 mb
FILEINSERT
echo
GEOMINSERT
nwpw
2d-hcurve
initialize_wavefunction on
cutoff 50.0
mult 1
xc pbe96
end
task pspw gradient