[ViewVC] Annotation of: OpenMD/branches/development/samples/builders/runMe

#!/bin/sh
#
# This is a collection of sample commands that can be used to build
# OOPSE 4 start files.  In OOPSE 4, the start files have a <MetaData>
# block to give information about the kind of simulation being performed.
# The start files also contain at least one <Snapshot> block which contains
# information about the instantaneous configuration.  
#
# One of the difficult tasks in using any simulation program is figuring
# out how to format the start file correctly.  OOPSE includes a set of
# "builder" programs to make that process a bit less painful.
#
# Example 1:
# Builds an FCC lattice from the <MetaData> block in one_component.md
# Uses 5 unit cells in each direction, a density of 1.0 g / cm^3, and
# places the output (which can be used to start an OOPSE job) in 
# FCC.md
#
# Note that builders will rewrite the number of molecules in each component
# to match the number of lattice sites.
#
../../bin/simpleBuilder -o FCC.md --nx=5 --ny=5 --nz=5 --density=1.0 one_component.md
#
# Example 2:
# Builds an FCC lattice from the <MetaData> block in three_component.md
# uses 4 unit cells in each direction, a density of 1.0 g / cm^3, and
# molFractions of 0.4, 0.4, and 0.2 for the three components.  Places
# the output (which can be used to start an OOPSE job) in random_FCC.md
#
# Note that builders will rewrite the number of molecules in each component
# to match the number of lattice sites.
#
../../bin/randomBuilder -o random_FCC.md --nx=4 --ny=4 --nz=4 --density=1.0 --molFraction=0.4 --molFraction=0.4 three_component.md
Revision:	1067
Committed:	Tue Oct 10 18:34:12 2006 UTC (19 years ago) by gezelter
Original Path:	*trunk/samples/builders/runMe*
File size:	1549 byte(s)
Log Message:	fixing missing lattice arguments, adding a builder sample
#	User	Rev	Content
1	gezelter	1066	#!/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	1067	# 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	1066	# 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