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Merge branch 'master' into charge_regulation2

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Axel Kohlmeyer
2021-02-11 07:53:29 -05:00
parent 6c2abf4739 16004e8f45
commit c583ad6dc4
323 changed files with 7902 additions and 5865 deletions
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35
examples/USER/misc/gle/in.h2o-quantum
View File

@ -1,12 +1,12 @@
units real
atom_style full
units real
atom_style full
pair_style lj/cut/tip4p/long 1 2 1 1 0.14714951 8
bond_style class2
angle_style harmonic
kspace_style pppm/tip4p 0.0001
pair_style lj/cut/tip4p/long 1 2 1 1 0.14714951 8
bond_style class2
angle_style harmonic
kspace_style pppm/tip4p 0.0001
read_data data.h2o-quantum
read_data data.h2o-quantum
pair_coeff * 2 0.0 0.0
pair_coeff 1 1 0.1852 3.1589022
@ -15,7 +15,7 @@ pair_coeff 1 1 0.1852 3.1589022
bond_coeff 1 0.9419 607.19354 -1388.6516 1852.577
angle_coeff 1 43.93 107.4
timestep 0.5
timestep 0.5
# mean velocity is higher than target T because of zero point energy
velocity all create 800.0 1112 dist gaussian mom yes
@ -24,18 +24,17 @@ thermo 100
thermo_style custom step temp pe ke etotal
# some problem
fix 1 all gle 6 300.0 300.0 31415 qt-300k.A noneq qt-300k.C
fix_modify 1 energy no
fix 1 all gle 6 300.0 300.0 31415 qt-300k.A noneq qt-300k.C
#dump 1 all atom 100 h2o-smart.lammpstrj
#dump 1 all atom 100 h2o-smart.lammpstrj
#dump 2 all image 1000 h2o-smart.*.jpg element element &
# zoom 1.4
#dump_modify 2 pad 5 element O H
#dump 2 all image 1000 h2o-smart.*.jpg element element &
# zoom 1.4
#dump_modify 2 pad 5 element O H
#dump 3 all movie 100 movie.mp4 element element &
# zoom 1.4
#dump_modify 3 pad 5 element O H
#dump 3 all movie 100 movie.mp4 element element &
# zoom 1.4
#dump_modify 3 pad 5 element O H
run 10000
run 10000

37
examples/USER/misc/gle/in.h2o-smart
View File

@ -1,12 +1,12 @@
units real
atom_style full
units real
atom_style full
pair_style lj/cut/tip4p/long 1 2 1 1 0.14714951 8
bond_style class2
angle_style harmonic
kspace_style pppm/tip4p 0.0001
pair_style lj/cut/tip4p/long 1 2 1 1 0.14714951 8
bond_style class2
angle_style harmonic
kspace_style pppm/tip4p 0.0001
read_data data.h2o-smart
read_data data.h2o-smart
pair_coeff * 2 0.0 0.0
pair_coeff 1 1 0.1852 3.1589022
@ -15,27 +15,26 @@ pair_coeff 1 1 0.1852 3.1589022
bond_coeff 1 0.9419 607.19354 -1388.6516 1852.577
angle_coeff 1 43.93 107.4
timestep 0.5
timestep 0.5
velocity all create 300.0 1112 dist gaussian mom yes
velocity all create 300.0 1112 dist gaussian mom yes
thermo 100
thermo_style custom step temp pe ke etotal
# smart sampling with GLE: best efficiency on slow diffusive modes,
# and as good as possible on higher-frequency modes
fix 1 all gle 6 300.0 300.0 31415 smart.A
fix_modify 1 energy no
fix 1 all gle 6 300.0 300.0 31415 smart.A
#dump 1 all atom 100 h2o-smart.lammpstrj
#dump 1 all atom 100 h2o-smart.lammpstrj
#dump 2 all image 1000 h2o-smart.*.jpg element element &
# zoom 1.4
#dump_modify 2 pad 5 element O H
#dump 2 all image 1000 h2o-smart.*.jpg element element &
# zoom 1.4
#dump_modify 2 pad 5 element O H
#dump 3 all movie 100 movie.mp4 element element &
# zoom 1.4
#dump_modify 3 pad 5 element O H
#dump 3 all movie 100 movie.mp4 element element &
# zoom 1.4
#dump_modify 3 pad 5 element O H
run 10000
run 10000