git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9514 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2013-02-15 21:00:56 +00:00
parent 2654f62891
commit 7ebdff8bbd
106 changed files with 47511 additions and 0 deletions
--- a/examples/hugoniostat/log.hugoniostat.18Feb13.linux.1
+++ b/examples/hugoniostat/log.hugoniostat.18Feb13.linux.1
@ -0,0 +1,90 @@
+LAMMPS (18 Feb 2013)
+# 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
+
+atom_style	atomic
+
+# Set up FCC lattice with z axis along <110>
+
+lattice                fcc 1.4142136                        orient x 0 0 1                        orient y 1 -1 0                        orient z 1 1 0
+Lattice spacing in x,y,z = 1.41421 2 2
+
+region         mycell block 0.0 5.0 0.0 5.0 0.0 5.0 units lattice
+create_box     1 mycell
+Created orthogonal box = (0 0 0) to (7.07107 10 10)
+  1 by 1 by 1 MPI processor grid
+mass           * 1.0
+create_atoms   1 box
+Created 1000 atoms
+
+# Using units of Rmin, so sigma = 2^-1/6 = 0.8908987
+
+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
+thermo_style	custom step temp pe etotal pxx pyy pzz lx ly lz
+
+min_modify      line quadratic
+minimize	0.0 1.0e-6 10000 100000
+WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
+Memory usage per processor = 2.80048 Mbytes
+Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz 
+       0            0   -6.2937539   -6.2937539   -2.7722431   -2.7722431   -2.7722431    7.0710677    9.9999999    9.9999999 
+     100            0   -6.3319018   -6.3319018  -0.75971321  -0.75971321  -0.75971321    7.0003571    9.8999999    9.8999999 
+     134            0   -6.3344257   -6.3344257 -4.4827806e-13 -4.9289339e-13 -4.9887818e-13    6.9780266    9.8684199    9.8684199 
+Loop time of 0.0826018 on 1 procs for 134 steps with 1000 atoms
+
+Minimization stats:
+  Stopping criterion = force tolerance
+  Energy initial, next-to-last, final = 
+         -6.2937539309     -6.33442568056     -6.33442568056
+  Force two-norm initial, final = 3395.29 5.85376e-10
+  Force max component initial, final = 1960.27 3.43538e-10
+  Final line search alpha, max atom move = 1 3.43538e-10
+  Iterations, force evaluations = 134 137
+
+Pair  time (%) = 0.0648637 (78.5258)
+Neigh time (%) = 0.00100684 (1.21891)
+Comm  time (%) = 0.00205088 (2.48285)
+Outpt time (%) = 2.00272e-05 (0.0242454)
+Other time (%) = 0.0146604 (17.7482)
+
+Nlocal:    1000 ave 1000 max 1000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1724 ave 1724 max 1724 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    21000 ave 21000 max 21000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 21000
+Ave neighs/atom = 21
+Neighbor list builds = 1
+Dangerous builds = 0
+
+# Define initial velocity
+
+velocity        all create 0.01 87287 mom yes rot yes dist gaussian
+write_restart restart.equil
+
+# Start Run #1
+
+log log.nodrag