forked from lijiext/lammps
91 lines
3.0 KiB
Groff
91 lines
3.0 KiB
Groff
LAMMPS (1 Feb 2014)
|
|
# 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 = 2.80047 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 0.0800641 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 (%) = 0.0630546 (78.7551)
|
|
Neigh time (%) = 0.00099206 (1.23908)
|
|
Comm time (%) = 0.00194621 (2.43082)
|
|
Outpt time (%) = 2.00272e-05 (0.0250139)
|
|
Other time (%) = 0.0140512 (17.5499)
|
|
|
|
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
|