Added uf3 examples to the examples directory

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

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

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}

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}