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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12107 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-06-10 15:03:41 +00:00
parent 52a1ef7a14
commit 28b9fa3754
1 changed files with 6 additions and 3 deletions
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9
examples/USER/eff/Li-solid/in.Li.bohr
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@ -35,12 +35,15 @@ thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain
thermo_modify temp effTemp press effPress
min_style cg
minimize 0 1e-6 100 2000
minimize 0 1e-6 10 10
fix 0 all temp/rescale/eff 1 0.0 3000.0 0.02 0.5
fix 1 all npt/eff temp 3000.0 3000.0 0.1 iso 1e7 1e7 1.0
dump 1 all custom 100 ${sname}.spe.lammpstrj id type q spin eradius x y z
run 1000
compute 1 all property/atom spin eradius
dump 1 all custom 1 ${sname}.spe.lammpstrj &
id type q c_1[1] c_1[2] x y z
run 10