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This commit is contained in:
Axel Kohlmeyer
2022-06-01 21:54:33 -04:00
parent c0bd4185f8
commit 9f021ba490
2 changed files with 42 additions and 42 deletions
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42
examples/PACKAGES/pace/in.pace.product
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@ -1,36 +1,36 @@
# simple test of fcc Cu with ACE product
# simple test of fcc Cu with ACE product
units metal
atom_style atomic
units metal
atom_style atomic
neighbor 0.3 bin
neigh_modify every 2 delay 10 check yes
neighbor 0.3 bin
neigh_modify every 2 delay 10 check yes
variable a equal 3.597
lattice fcc $a
region box block 0 4 0 4 0 4
create_box 1 box
create_atoms 1 box
variable a equal 3.597
lattice fcc $a
region box block 0 4 0 4 0 4
create_box 1 box
create_atoms 1 box
mass 1 26.98
mass 1 26.98
pair_style pace product
pair_style pace product
pair_coeff * * Cu-PBE-core-rep.ace Cu
velocity all create 300 8728 loop geom
timestep 0.0005
fix 1 all nve
fix 1 all nve
compute eatom all pe/atom
compute energy all reduce sum c_eatom
variable delenergy equal c_energy-pe
compute eatom all pe/atom
compute energy all reduce sum c_eatom
variable delenergy equal c_energy-pe
compute satom all stress/atom NULL
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
variable delpress equal -(c_str[1]+c_str[2]+c_str[3])/(3*vol)-press
compute satom all stress/atom NULL
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
variable delpress equal -(c_str[1]+c_str[2]+c_str[3])/(3*vol)-press
thermo 10
thermo 10
thermo_style custom step temp epair etotal press v_delenergy v_delpress
run 100
run 100

42
examples/PACKAGES/pace/in.pace.recursive
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@ -1,36 +1,36 @@
# simple test of fcc Cu with ACE recursive
# simple test of fcc Cu with ACE recursive
units metal
atom_style atomic
units metal
atom_style atomic
neighbor 0.3 bin
neigh_modify every 2 delay 10 check yes
neighbor 0.3 bin
neigh_modify every 2 delay 10 check yes
variable a equal 3.597
lattice fcc $a
region box block 0 4 0 4 0 4
create_box 1 box
create_atoms 1 box
variable a equal 3.597
lattice fcc $a
region box block 0 4 0 4 0 4
create_box 1 box
create_atoms 1 box
mass 1 26.98
mass 1 26.98
pair_style pace recursive
pair_style pace recursive
pair_coeff * * Cu-PBE-core-rep.ace Cu
velocity all create 300 8728 loop geom
timestep 0.0005
fix 1 all nve
fix 1 all nve
compute eatom all pe/atom
compute energy all reduce sum c_eatom
variable delenergy equal c_energy-pe
compute eatom all pe/atom
compute energy all reduce sum c_eatom
variable delenergy equal c_energy-pe
compute satom all stress/atom NULL
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
variable delpress equal -(c_str[1]+c_str[2]+c_str[3])/(3*vol)-press
compute satom all stress/atom NULL
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
variable delpress equal -(c_str[1]+c_str[2]+c_str[3])/(3*vol)-press
thermo 10
thermo 10
thermo_style custom step temp epair etotal press v_delenergy v_delpress
run 100
run 100