git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5715 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2011-02-22 22:35:22 +00:00
parent f50885fd46
commit 1d4a6440d1
57 changed files with 57130 additions and 0 deletions
--- a/examples/USER/eff/Be-solid/README
+++ b/examples/USER/eff/Be-solid/README
@ -0,0 +1,3 @@
+Be-solid.spe: beryllium bulk single point energy
+Beryllium in eFF and experiment exists as a hexagonal-close packed structure
+
--- a/examples/USER/eff/Be-solid/data.Be-solid
+++ b/examples/USER/eff/Be-solid/data.Be-solid
--- a/examples/USER/eff/Be-solid/in.Be-solid.spe
+++ b/examples/USER/eff/Be-solid/in.Be-solid.spe
@ -0,0 +1,30 @@
+variable        sname index Be-solid
+log             ${sname}.spe.log
+
+units           electron
+newton          on
+boundary        p p p
+
+atom_style      electron
+
+read_data       data.${sname}
+
+pair_style      eff/cut 31.6125 0 0
+pair_coeff      * *
+
+communicate	single vel yes
+
+neigh_modify	one 10000 page 100000
+
+compute		effTemp all temp/eff
+
+thermo		10
+thermo_style	custom step etotal pe ke temp press
+thermo_modify	temp effTemp
+
+dump            1 all custom 1 ${sname}.spe.lammpstrj id type x y z spin eradius
+
+fix		1 all nve/eff
+
+run 		0
+