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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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5
examples/USER/eff/CH4/in.ch4.dynamics
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@ -16,7 +16,8 @@ comm_modify vel yes
# Minimize
min_style cg
dump 1 all custom 1 ${sname}.min.lammpstrj id type q spin eradius x y z
compute 1 all property/atom spin eradius
dump 1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z
min_modify line quadratic dmax 0.1
minimize 0 1.0e-6 1000 10000
@ -34,7 +35,7 @@ timestep 0.005
fix 1 all nve/eff
# the custom dump includes the radii
dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q spin eradius x y z
dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z
dump 3 all xyz 1000 ${sname}.nve.xyz
run 100000

3
examples/USER/eff/CH4/in.ch4.min
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@ -26,6 +26,7 @@ thermo 1
thermo_style custom step etotal pe ke v_eke v_epauli v_ecoul v_erres
min_style cg
dump 2 all custom 10 ${sname}.min.lammpstrj id type q spin eradius x y z fx fy fz erforce
compute 1 all property/atom spin eradius erforce
dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
minimize 0 1e-6 2000 4000

3
examples/USER/eff/CH4/in.ch4_ionized.dynamics
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@ -31,7 +31,8 @@ timestep 0.001
fix 1 all nvt/eff temp 300.0 300.0 0.1
# the custom dump includes the radii
dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z spin eradius
compute 1 all property/atom spin eradius
dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2]
dump 2 all xyz 100 ${sname}.nvt.xyz
run 1000000