diff --git a/examples/README b/examples/README index 62a09f654d..a68ab9fe66 100644 --- a/examples/README +++ b/examples/README @@ -116,6 +116,7 @@ template: examples for using atom_style template and comparing to atom style mol tersoff: regression test input for Tersoff variants threebody: regression test input for a variety of threebody potentials ttm: two-temeperature model examples +uf3: examples for using uf3 potentials vashishta: models using the Vashishta potential voronoi: Voronoi tesselation via compute voronoi/atom command wall: use of reflective walls with different stochastic models diff --git a/examples/uf3/README.md b/examples/uf3/README.md new file mode 100644 index 0000000000..cfbe0b6cc2 --- /dev/null +++ b/examples/uf3/README.md @@ -0,0 +1,4 @@ +This directory contains a variety of tests for the ML-UF3 package. These include: + +in.uf3.3b.W # UF3 2-body and 3-body potential +in.uf3.2b.W # UF3 2-body potential diff --git a/examples/uf3/in.uf3.2b.W b/examples/uf3/in.uf3.2b.W new file mode 100644 index 0000000000..038189f0c7 --- /dev/null +++ b/examples/uf3/in.uf3.2b.W @@ -0,0 +1,46 @@ +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.187 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box + +mass 1 183.84 + +# # ============= set pair style + +pair_style uf3 2 1 +pair_coeff 1 1 W_W + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} diff --git a/examples/uf3/in.uf3.3b.W b/examples/uf3/in.uf3.3b.W new file mode 100644 index 0000000000..fa14b1347c --- /dev/null +++ b/examples/uf3/in.uf3.3b.W @@ -0,0 +1,47 @@ +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.187 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box + +mass 1 183.84 + +# # ============= set pair style + +pair_style uf3 3 1 +pair_coeff 1 1 W_W +pair_coeff 3b 1 1 1 W_W_W + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps}