update comments in example inputs
This commit is contained in:
Axel Kohlmeyer
@ -1,11 +1,11 @@
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# Demonstrate SNAP Ta potential
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# Demonstrate SNAP Mo potential
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# Initialize simulation
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variable nsteps index 100
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variable nrep equal 4
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variable a equal 3.160
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units metal
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units metal
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# generate the box and atom positions using a BCC lattice
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@ -13,12 +13,12 @@ variable nx equal ${nrep}
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variable ny equal ${nrep}
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variable nz equal ${nrep}
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boundary p p p
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boundary p p p
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lattice bcc $a
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 1 box
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create_atoms 1 box
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 1 box
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create_atoms 1 box
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mass 1 183.84
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@ -28,7 +28,7 @@ include Mo_Chen_PRM2017.snap
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# Setup output
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thermo 10
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thermo 10
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thermo_modify norm yes
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# Set up NVE run
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@ -5,7 +5,7 @@
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variable nsteps index 100
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variable nrep equal 4
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variable a equal 3.316
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units metal
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units metal
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# generate the box and atom positions using a BCC lattice
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@ -13,12 +13,12 @@ variable nx equal ${nrep}
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variable ny equal ${nrep}
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variable nz equal ${nrep}
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boundary p p p
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boundary p p p
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lattice bcc $a
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 1 box
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create_atoms 1 box
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 1 box
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create_atoms 1 box
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mass 1 180.88
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@ -28,7 +28,7 @@ include Ta06A.snap
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# Setup output
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thermo 10
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thermo 10
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thermo_modify norm yes
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# Set up NVE run
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@ -1,11 +1,11 @@
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# Demonstrate SNAP Ta potential
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# Demonstrate SNAP W potential
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# Initialize simulation
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variable nsteps index 100
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variable nrep equal 4
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variable a equal 3.1803
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units metal
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units metal
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# generate the box and atom positions using a BCC lattice
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@ -13,12 +13,12 @@ variable nx equal ${nrep}
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variable ny equal ${nrep}
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variable nz equal ${nrep}
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boundary p p p
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boundary p p p
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lattice bcc $a
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 1 box
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create_atoms 1 box
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 1 box
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create_atoms 1 box
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mass 1 183.84
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@ -28,7 +28,7 @@ include W_2940_2017_2.snap
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# Setup output
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thermo 10
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thermo 10
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thermo_modify norm yes
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# Set up NVE run
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@ -5,7 +5,7 @@
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variable nsteps index 100
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variable nrep equal 4
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variable a equal 3.1803
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units metal
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units metal
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# generate the box and atom positions using a BCC lattice
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@ -13,25 +13,25 @@ variable nx equal ${nrep}
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variable ny equal ${nrep}
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variable nz equal ${nrep}
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boundary p p p
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boundary p p p
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lattice bcc $a
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 2 box
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create_atoms 1 box
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 2 box
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create_atoms 1 box
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mass 1 183.84
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mass 2 9.012182
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set group all type/fraction 2 0.05 3590153 # Change 5% of W to He
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group tungsten type 1
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group beryllium type 2
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set group all type/fraction 2 0.05 3590153 # Change 5% of W to He
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group tungsten type 1
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group beryllium type 2
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# choose potential
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include WBe_Wood_PRB2019.snap
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# Setup output
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thermo 10
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thermo 10
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thermo_modify norm yes
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# Set up NVE run
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@ -1,11 +1,11 @@
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# Demonstrate SNAP Ta potential
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# Demonstrate SNAP W with tabulated He-He and W-He using hybrid pair style
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# Initialize simulation
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variable nsteps index 100
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variable nrep equal 4
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variable a equal 3.1803
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units metal
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units metal
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# generate the box and atom positions using a BCC lattice
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@ -13,25 +13,25 @@ variable nx equal ${nrep}
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variable ny equal ${nrep}
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variable nz equal ${nrep}
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boundary p p p
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boundary p p p
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lattice bcc $a
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 2 box
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create_atoms 1 box
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 2 box
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create_atoms 1 box
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mass 1 183.84
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mass 2 4.0026
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set group all type/fraction 2 0.05 3590153 # Change 5% of W to He
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group tungsten type 1
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group helium type 2
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set group all type/fraction 2 0.05 3590153 # Change 5% of W to He
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group tungsten type 1
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group helium type 2
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# choose potential
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include W_2940_2017_2_He_JW2013.snap
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# Setup output
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thermo 10
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thermo 10
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thermo_modify norm yes
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# Set up NVE run
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