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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15358 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2016-07-22 22:57:54 +00:00
parent 2f936d5e56
commit 778f4d338c
22 changed files with 694 additions and 246 deletions
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19
python/examples/mc.py
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@ -6,6 +6,7 @@
# Syntax: mc.py in.mc
# in.mc = LAMMPS input script
from __future__ import print_function
import sys,random,math
# set these parameters
@ -21,7 +22,7 @@ random.seed(27848)
argv = sys.argv
if len(argv) != 2:
print "Syntax: mc.py in.mc"
print("Syntax: mc.py in.mc")
sys.exit()
infile = sys.argv[1]
@ -50,7 +51,7 @@ lmp.command("variable emin equal $e")
x = lmp.extract_atom("x",3)
for i in xrange(natoms):
for i in range(natoms):
x[i][0] += deltaperturb * (2*random.random()-1)
x[i][1] += deltaperturb * (2*random.random()-1)
@ -68,7 +69,7 @@ estart = lmp.extract_compute("thermo_pe",0,0) / natoms
elast = estart
naccept = 0
for i in xrange(nloop):
for i in range(nloop):
iatom = random.randrange(0,natoms)
x0 = x[iatom][0]
y0 = x[iatom][1]
@ -100,9 +101,9 @@ nbuild = lmp.extract_variable("nbuild",None,0)
lmp.command("run 0")
estop = lmp.extract_compute("thermo_pe",0,0) / natoms
print "MC stats:"
print " starting energy =",estart
print " final energy =",estop
print " minimum energy of perfect lattice =",emin
print " accepted MC moves =",naccept
print " neighbor list rebuilds =",nbuild
print("MC stats:")
print(" starting energy =",estart)
print(" final energy =",estop)
print(" minimum energy of perfect lattice =",emin)
print(" accepted MC moves =",naccept)
print(" neighbor list rebuilds =",nbuild)