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Tweaked input file

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6925 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps
2011-09-02 19:16:43 +00:00
parent 3da41b83f9
commit d34543f2a6
1 changed files with 20 additions and 8 deletions
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28
examples/hugoniostat/in.nphug
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@ -1,6 +1,16 @@
# This script reproduces the damped and undamped
# stress trajectories in Fig. 1 in
# This script reproduces stress trajectories from Fig. 1 in
# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004)
#
# Three thermostatting scenarios are visited: undamped (nodrag),
# damped (drag) and Nose-Hoover chain (nhchains).
#
# The axial and shear stress trajectories are printed to the
# file "stress_vs_t.dat". For the damped case, the original figure
# seems to be a plot of 2*tau, rather than tau.
#
# The script also demonstrates how to
# orient a crystal along <110>,
# and how to use the lj/cubic pair style.
units lj
boundary p p p
@ -24,6 +34,8 @@ create_atoms 1 box
pair_style lj/cubic
pair_coeff * * 1.0 0.8908987
# Relax box dimensions
fix 3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100
thermo 100
@ -51,7 +63,7 @@ reset_timestep 0
# Pzz = 40.0, drag/damping term off
fix myhug all nphug temp 1.0 1.0 1.0 z 40.0 40.0 70.0 drag 0.0 tchain 1 pchain 0
fix myhug all nphug temp 1.0 1.0 10.0 z 40.0 40.0 70.0 drag 0.0 tchain 1 pchain 0
# Specify reference state from paper, times 1000 atoms
@ -67,7 +79,7 @@ variable dele equal f_myhug[1] # energy delta [temperature]
variable us equal f_myhug[2] # shock velocity [distance/time]
variable up equal f_myhug[3] # particle velocity [distance/time]
variable pzz equal pzz # axial stress
variable tau equal (pzz-0.5*(pxx+pyy)) # shear stress
variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
variable time equal dt*step
thermo 10
@ -107,13 +119,13 @@ variable dele equal f_myhug[1] # energy delta [temperature]
variable us equal f_myhug[2] # shock velocity [distance/time]
variable up equal f_myhug[3] # particle velocity [distance/time]
variable pzz equal pzz # axial stress
variable tau equal (pzz-0.5*(pxx+pyy)) # shear stress
variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
variable time equal dt*step
thermo 10
thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up
fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (no drag)'
fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (with drag)'
run 10000
@ -147,13 +159,13 @@ variable dele equal f_myhug[1] # energy delta [temperature]
variable us equal f_myhug[2] # shock velocity [distance/time]
variable up equal f_myhug[3] # particle velocity [distance/time]
variable pzz equal pzz # axial stress
variable tau equal (pzz-0.5*(pxx+pyy)) # shear stress
variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
variable time equal dt*step
thermo 10
thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up
fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (no drag)'
fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (Nose-Hoover chain)'
run 10000