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Updating USER-EFF examples to use compute property/atom

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12109 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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stamoor
2014-06-10 16:07:24 +00:00
parent e9bcfbbaea
commit 00db690e64
21 changed files with 54 additions and 32 deletions
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examples/USER/eff/ECP/SiC/bulk/in.SiC
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@ -34,8 +34,9 @@ thermo_modify lost warn norm yes flush yes
min_style cg
dump 1 all xyz ${nstep} ${sname}.min.xyz
dump 2 all custom ${nstep} ${sname}.min.lammpstrj id type q spin eradius x y z fx fy fz erforce
dump 3 all custom ${nstep} ${sname}.data.restart id type q spin eradius x y z
compute 1 all property/atom spin eradius erforce
dump 2 all custom ${nstep} ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
dump 3 all custom ${nstep} ${sname}.data.restart id type q c_1[1] c_1[2] x y z
min_modify line quadratic
minimize 0 1e-8 100000 1000000