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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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7
examples/USER/eff/fixed-core/C2H6/in.C2H6fc.ang
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@ -39,8 +39,9 @@ thermo_modify temp effTemp press effPress
min_style cg
dump 1 all xyz 100 ${sname}.min.xyz
dump 2 all custom 100 ${sname}.min.lammpstrj id type q spin eradius x y z fx fy fz erforce
dump 3 all custom 100 data.${sname}.restart id type q spin eradius x y z
compute 1 all property/atom spin eradius erforce
dump 2 all custom 100 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
dump 3 all custom 100 data.${sname}.restart id type q c_1[1] c_1[2] x y z
min_modify line quadratic
minimize 0 1e-6 1000 2000
@ -54,7 +55,7 @@ velocity all create 1.0 4928459 rot yes mom yes dist gaussian
timestep 0.001
fix 1 all nvt/eff temp 1.0 10000.0 1.0
dump 2 all custom 100 ${sname}.nvt.lammpstrj id type q spin eradius x y z fx fy fz erforce
dump 2 all custom 100 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
run 100000

7
examples/USER/eff/fixed-core/C2H6/in.C2H6fc.bohr
View File

@ -38,8 +38,9 @@ thermo_modify temp effTemp press effPress
min_style cg
dump 1 all xyz 10 ${sname}.min.xyz
dump 2 all custom 10 ${sname}.min.lammpstrj id type q spin eradius x y z fx fy fz erforce
dump 3 all custom 10 data.${sname}.restart id type q spin eradius x y z
compute 1 all property/atom spin eradius erforce
dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
dump 3 all custom 10 data.${sname}.restart id type q c_1[1] c_1[2] x y z
min_modify line quadratic
minimize 0 1e-6 1000 2000
@ -48,6 +49,6 @@ undump 2
undump 3
fix 1 all nvt/eff 1 2000 1.0
dump 2 all custom 10 ${sname}.nvt.lammpstrj id type q spin eradius x y z fx fy fz erforce
dump 2 all custom 10 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
run 10000