1 |
gezelter |
3040 |
#!/bin/sh |
2 |
|
|
# |
3 |
|
|
# This is a collection of sample commands that can be used to build |
4 |
|
|
# OOPSE 4 start files. In OOPSE 4, the start files have a <MetaData> |
5 |
|
|
# block to give information about the kind of simulation being performed. |
6 |
|
|
# The start files also contain at least one <Snapshot> block which contains |
7 |
|
|
# information about the instantaneous configuration. |
8 |
|
|
# |
9 |
|
|
# One of the difficult tasks in using any simulation program is figuring |
10 |
|
|
# out how to format the start file correctly. OOPSE includes a set of |
11 |
|
|
# "builder" programs to make that process a bit less painful. |
12 |
|
|
# |
13 |
|
|
# Example 1: |
14 |
gezelter |
3041 |
# Builds an FCC lattice from the <MetaData> block in one_component.md |
15 |
|
|
# Uses 5 unit cells in each direction, a density of 1.0 g / cm^3, and |
16 |
|
|
# places the output (which can be used to start an OOPSE job) in |
17 |
|
|
# FCC.md |
18 |
|
|
# |
19 |
|
|
# Note that builders will rewrite the number of molecules in each component |
20 |
|
|
# to match the number of lattice sites. |
21 |
|
|
# |
22 |
|
|
../../bin/simpleBuilder -o FCC.md --nx=5 --ny=5 --nz=5 --density=1.0 one_component.md |
23 |
|
|
# |
24 |
|
|
# Example 2: |
25 |
gezelter |
3040 |
# Builds an FCC lattice from the <MetaData> block in three_component.md |
26 |
|
|
# uses 4 unit cells in each direction, a density of 1.0 g / cm^3, and |
27 |
|
|
# molFractions of 0.4, 0.4, and 0.2 for the three components. Places |
28 |
|
|
# the output (which can be used to start an OOPSE job) in random_FCC.md |
29 |
|
|
# |
30 |
|
|
# Note that builders will rewrite the number of molecules in each component |
31 |
|
|
# to match the number of lattice sites. |
32 |
|
|
# |
33 |
|
|
../../bin/randomBuilder -o random_FCC.md --nx=4 --ny=4 --nz=4 --density=1.0 --molFraction=0.4 --molFraction=0.4 three_component.md |