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Change fix box/relax example to be more efficient 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12532 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps 2014-09-24 00:46:11 +00:00
parent 463db58583
commit fb705efa84
1 changed files with 39 additions and 6 deletions
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45
examples/min/in.min.box
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@ -1,5 +1,6 @@
# 2d Lennard-Jones melt and subsequent energy minimization
# 2d Lennard-Jones melt and subsequent energy minimization,
# followed by box relaxation to a target stress state
#
units lj
dimension 2
atom_style atomic
@ -36,15 +37,47 @@ thermo 100
run 1000
# perform the box relaxation by progressively
# adding more degrees of freedom, for smoother
# convergence
neigh_modify delay 0 every 1 check yes
velocity all create 0.0 1
thermo 50
# atoms only
minimize 1.0e-6 0.001 1000 10000
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 100
# isotropic volume relaxation to hydrostatic target
thermo_style custom step temp pe pxx pyy pxy
fix 3 all box/relax iso 1.5 vmax 1.0e-3
variable emin equal pe+f_3/atoms
thermo_style custom step temp pe pxx pyy pxy f_3 v_emin
# anisotropic volume relaxation to hydrostatic target
minimize 0.0 10.0e0 10000 100000
fix 3 all box/relax aniso 1.5 vmax 1.0e-3
minimize 0.0 10.0 10000 100000
# anisotropic volume relaxation to non-hydrostatic target
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3
minimize 0.0 10.0 10000 100000
minimize 0.0 1.0 10000 100000
minimize 0.0 1.0e-2 10000 100000
# Final refinement uses nreset to eliminate stress offset
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3 nreset 100
minimize 0.0 1.0e-4 10000 100000
min_modify line quadratic
minimize 0.0 1.0e-6 10000 100000