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# 3d Lennard-Jones melt with equal- and atom-style variables which
# use a Python function wrapper in their formulas
variable x index 3
variable y index 3
variable z index 3
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 $x 0 $y 0 $z
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
# define Python truncate() function
variable foo python truncate
python truncate return v_foo input 1 iv_arg format fi here """
def truncate(x):
return int(x)
"""
# use in equal-style variable
variable scalar equal py_foo(4.5)
print "TRUNCATE ${scalar}"
# use in atom-style variable
# examine dump file to see truncated xyz coords of each atom
variable xtrunc atom py_foo(x)
variable ytrunc atom py_foo(y)
variable ztrunc atom py_foo(z)
dump 1 all custom 100 tmp.dump id x y z v_xtrunc v_ytrunc v_ztrunc
# use in vector-style variable
compute ke all temp
variable ke vector c_ke
variable ketrunc vector py_foo(v_ke)
thermo_style custom step temp epair v_ketrunc[*6]
run 100
print "KE TENSOR ${ketrunc}"
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