remove hippynn examples
This commit is contained in:
Axel Kohlmeyer
@ -151,21 +151,6 @@ or in parallel:
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The resultant log.lammps output should be identical to that generated
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by in.melt and in.mliap.unified.lj.Ar.
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in.mliap.unified.hippynn.Al
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---------------------------
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Demonstrate ML-IAP interface to HIPNN Al potential. Requires the HIPNN code.
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in.mliap.unified.hippynn.Al.ghostneigh
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--------------------------------------
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Demonstrate ML-IAP interface to HIPNN Al potential with ghost neighbors. Requires the HIPNN code.
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in.mliap.unified.hippynn.InP
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----------------------------
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Demonstrate ML-IAP interface to HIPNN InP potential. Requires the HIPNN code.
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in.mliap.so3.Ni_Mo
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------------------
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@ -1,57 +0,0 @@
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# Demonstrate MLIAP interface to HIPNN Al potential
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# Example taken from https://github.com/lanl/hippynn
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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 4.05
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units metal
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# generate the box and atom positions using a FCC lattice
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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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lattice fcc $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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mass 1 26.981
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# choose potential
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pair_style mliap unified mliap_unified_hippynn_Al.pt 0
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pair_coeff * * Al
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# Setup output
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compute eatom all pe/atom
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compute energy all reduce sum c_eatom
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compute satom all stress/atom NULL
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compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
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variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
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thermo_style custom step temp epair c_energy etotal press v_press
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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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timestep 0.5e-3
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neighbor 1.0 bin
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neigh_modify once no every 1 delay 0 check yes
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#dump 4 all custom 1 forces.xyz fx fy fz
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# Run MD
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velocity all create 300.0 4928459 loop geom
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fix 1 all nve
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run ${nsteps}
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@ -1,63 +0,0 @@
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# Demonstrate MLIAP interface to HIPNN Al potential
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# Example taken from https://github.com/lanl/hippynn
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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 4.05
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units metal
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# generate the box and atom positions using a FCC lattice
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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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lattice fcc $a
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 1 box
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create_atoms 1 box
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mass 1 26.981
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# choose potential
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pair_style mliap unified mliap_unified_hippynn_Al_multilayer.pt 1
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pair_coeff * * Al
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# Setup output
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compute eatom all pe/atom
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compute energy all reduce sum c_eatom
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compute satom all stress/atom NULL
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compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
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variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
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thermo_style custom step temp epair c_energy etotal press v_press
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thermo 10
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thermo_modify norm yes
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# Set up NVE run
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variable ninteractions equal 2
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variable cutdist equal 7.5
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variable skin equal 1.0
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variable commcut equal (${ninteractions}*${cutdist})+${skin}
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timestep 0.5e-3
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neighbor ${skin} bin
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neigh_modify once no every 1 delay 0 check yes
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comm_modify cutoff ${commcut}
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#dump 4 all custom 1 forces.xyz fx fy fz
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# Run MD
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velocity all create 300.0 4928459 loop geom
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fix 1 all nve
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run ${nsteps}
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@ -1,55 +0,0 @@
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# Demonstrate MLIAP interface to HIPNN InP potential
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# Example taken from https://github.com/lanl/hippynn
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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 5.83
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units metal
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# generate the box and atom positions using a FCC lattice
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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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lattice diamond $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 basis 5 2 basis 6 2 basis 7 2 basis 8 2
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mass 1 114.76
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mass 2 30.98
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# choose potential
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# Specify MLIAP Unified pair style
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pair_style mliap unified mliap_unified_hippynn_InP.pt
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pair_coeff * * In P
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#dump 4 all custom 1 forces.xyz fx fy fz
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#dump 3 all movie 1 movie.mpg type type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3
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# Setup output
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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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timestep 0.5e-3
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neighbor 1.0 bin
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neigh_modify once no every 1 delay 0 check yes
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# Run MD
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velocity all create 300.0 4928459 loop geom
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fix 1 all nve
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run ${nsteps}
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