From 28b9fa3754086ab2d0cd45d12d3b1cf362c87bb3 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 10 Jun 2014 15:03:41 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12107 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/USER/eff/Li-solid/in.Li.bohr | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/examples/USER/eff/Li-solid/in.Li.bohr b/examples/USER/eff/Li-solid/in.Li.bohr index a02d524d01..7d61cfd4c1 100644 --- a/examples/USER/eff/Li-solid/in.Li.bohr +++ b/examples/USER/eff/Li-solid/in.Li.bohr @@ -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