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update input files of examples

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This commit is contained in:
oywg11
2023-06-03 22:52:45 +08:00
parent a40b87b05c
commit f507e30d36
9 changed files with 23 additions and 23 deletions
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1
examples/PACKAGES/interlayer/aip_water_2dm/COH.aip.water.2dm Symbolic link
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@ -0,0 +1 @@
../../../../potentials/COH.aip.water.2dm

0
examples/PACKAGES/interlayer/ilp_water_2dm/gra_water.data → examples/PACKAGES/interlayer/aip_water_2dm/gra_water.data
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22
examples/PACKAGES/interlayer/ilp_water_2dm/in.gr_water → examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water
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@ -12,13 +12,13 @@ group gr molecule 1
group water molecule 2
######################## Potential defition ##############################
# Interlayer potential
pair_style hybrid/overlay ilp/water/2dm 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
pair_style hybrid/overlay aip/water/2dm 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
####################################################################
pair_coeff 1 1 none
pair_coeff 2 2 lj/cut/tip4p/long 8.0313e-3 3.1589 # O-O
pair_coeff 2 2 lj/cut/tip4p/long 8.0313e-3 3.1589 # O-O
pair_coeff 2 3 lj/cut/tip4p/long 0.0 0.0 # O-H
pair_coeff 3 3 lj/cut/tip4p/long 0.0 0.0 # H-H
pair_coeff * * ilp/water/2dm COH.ILP C Ow Hw # C-water
pair_coeff 3 3 lj/cut/tip4p/long 0.0 0.0 # H-H
pair_coeff * * aip/water/2dm COH.aip.water.2dm C Ow Hw # C-H2O
# bond and angle
bond_style harmonic
bond_coeff 1 0.0 0.9572
@ -32,7 +32,7 @@ neigh_modify every 1 delay 5 check yes page 1000000 one 100000
####################################################################
# Calculate pair energy
compute 1 all pair lj/cut/tip4p/long
compute 2 all pair ilp/water/2dm
compute 2 all pair aip/water/2dm
compute wt water temp
variable TIP4P equal c_1
variable EILP equal c_2 # total interlayer energy
@ -42,10 +42,10 @@ thermo_style custom step etotal pe ke v_TIP4P v_EILP v_temp_wt
thermo 100
thermo_modify lost error
fix subf gr setforce 0.0 0.0 0.0
fix 1 water shake 0.0001 20 100 b 1 a 1
fix subf gr setforce 0.0 0.0 0.0
fix 1 water shake 0.0001 20 100 b 1 a 1
timestep 1e-3
velocity water create 300.0 12345 dist gaussian mom yes rot yes
fix 2 water nve
run 1000
timestep 1e-3
velocity water create 300.0 12345 dist gaussian mom yes rot yes
fix 2 water nve
run 1000

22
examples/PACKAGES/interlayer/ilp_water_2dm/in.gr_water.opt → examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water.opt
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@ -12,13 +12,13 @@ group gr molecule 1
group water molecule 2
######################## Potential defition ##############################
# Interlayer potential
pair_style hybrid/overlay ilp/water/2dm/opt 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
pair_style hybrid/overlay aip/water/2dm/opt 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
####################################################################
pair_coeff 1 1 none
pair_coeff 2 2 lj/cut/tip4p/long 8.0313e-3 3.1589 # O-O
pair_coeff 2 2 lj/cut/tip4p/long 8.0313e-3 3.1589 # O-O
pair_coeff 2 3 lj/cut/tip4p/long 0.0 0.0 # O-H
pair_coeff 3 3 lj/cut/tip4p/long 0.0 0.0 # H-H
pair_coeff * * ilp/water/2dm/opt COH.ILP C Ow Hw # C-water
pair_coeff 3 3 lj/cut/tip4p/long 0.0 0.0 # H-H
pair_coeff * * aip/water/2dm/opt COH.aip.water.2dm C Ow Hw # C-H2O
# bond and angle
bond_style harmonic
bond_coeff 1 0.0 0.9572
@ -32,7 +32,7 @@ neigh_modify every 1 delay 5 check yes page 1000000 one 100000
####################################################################
# Calculate pair energy
compute 1 all pair lj/cut/tip4p/long
compute 2 all pair ilp/water/2dm/opt
compute 2 all pair aip/water/2dm/opt
compute wt water temp
variable TIP4P equal c_1
variable EILP equal c_2 # total interlayer energy
@ -42,10 +42,10 @@ thermo_style custom step etotal pe ke v_TIP4P v_EILP v_temp_wt
thermo 100
thermo_modify lost error
fix subf gr setforce 0.0 0.0 0.0
fix 1 water shake 0.0001 20 100 b 1 a 1
fix subf gr setforce 0.0 0.0 0.0
fix 1 water shake 0.0001 20 100 b 1 a 1
timestep 1e-3
velocity water create 300.0 12345 dist gaussian mom yes rot yes
fix 2 water nve
run 1000
timestep 1e-3
velocity water create 300.0 12345 dist gaussian mom yes rot yes
fix 2 water nve
run 1000

0
examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.g++.1 → examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.g++.1
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examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.g++.4 → examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.g++.4
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0
examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.opt.g++.1 → examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.opt.g++.1
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examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.opt.g++.4 → examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.opt.g++.4
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1
examples/PACKAGES/interlayer/ilp_water_2dm/COH.ILP
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@ -1 +0,0 @@
../../../../potentials/COH.ILP