ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/samples/builders/runMe
(Generate patch)

Comparing trunk/samples/builders/runMe (file contents):
Revision 1067 by gezelter, Tue Oct 10 18:34:12 2006 UTC vs.
Revision 1083 by gezelter, Fri Oct 20 14:59:05 2006 UTC

# Line 19 | Line 19
19   # Note that builders will rewrite the number of molecules in each component
20   # to match the number of lattice sites.
21   #
22 + # The thermalizer command takes the FCC.md file and resamples the velocities
23 + # from a Maxwell-Boltzmann distribution set to 100K:
24 + #
25   ../../bin/simpleBuilder -o FCC.md --nx=5 --ny=5 --nz=5 --density=1.0 one_component.md
26 + ../../bin/thermalizer -o FCC-100K.md -t 100 FCC.md
27   #
28   # Example 2:
29   # Builds an FCC lattice from the <MetaData> block in three_component.md
# Line 31 | Line 35
35   # to match the number of lattice sites.
36   #
37   ../../bin/randomBuilder -o random_FCC.md --nx=4 --ny=4 --nz=4 --density=1.0 --molFraction=0.4 --molFraction=0.4 three_component.md
38 + ../../bin/thermalizer -o random_FCC-100K.md -t 100 random_FCC.md
39 + #
40 + # Example 3:
41 + # Builds a spherical nanoparticle (FCC) from the <MetaData> block in gold.md
42 + # using a particle radius of 30 Angstroms, and a lattice constant of 4.09
43 + # angstroms. Places the output (which can be used to start an OOPSE job) in
44 + # gold_sphere.md
45 + #
46 + # Note that builders will rewrite the number of molecules in each component
47 + # to match the number of lattice sites.
48 + #
49 + ../../bin/nanoparticleBuilder -o gold_sphere.md --radius=30.0 --latticeConstant=4.09 gold.md
50 + ../../bin/thermalizer -o gold_sphere-500K.md -t 500.0 gold_sphere.md
51 + #
52 + # Example 4:
53 + # Builds a random alloy spherical nanoparticle (FCC) from the <MetaData>
54 + # block in bimetallic.md using a particle radius of 30 Angstroms, a
55 + # lattice constant of 4.09 angstroms, and a mole fraction for the gold of 0.4.
56 + # Places the output (which can be used to start an OOPSE job) in
57 + # Au_Ag_alloy.md
58 + #
59 + # Note that builders will rewrite the number of molecules in each component
60 + # to match the number of lattice sites.
61 + #
62 + ../../bin/nanoparticleBuilder -o Au_Ag_alloy.md --radius=30.0 --latticeConstant=4.09 --molFraction=0.4 bimetallic.md
63 + ../../bin/thermalizer -o Au_Ag_alloy-600K.md -t 600 Au_Ag_alloy.md
64 + #
65 + # Example 5:
66 + # Builds a Au(core)-Ag(shell) spherical nanoparticle (FCC) from the <MetaData>
67 + # block in bimetallic.md using a particle radius of 25 Angstroms, a
68 + # lattice constant of 4.09 angstroms, and a core radius for the gold atoms
69 + # of 12.5 angstroms. Places the output (which can be used to start an
70 + # OOPSE job) in Au(core)-Ag(shell).md
71 + #
72 + # Note that builders will rewrite the number of molecules in each component
73 + # to match the number of lattice sites.
74 + #
75 + ../../bin/nanoparticleBuilder -o Au-core-Ag-shell.md --radius=30.0 --latticeConstant=4.09 --shellRadius=12.5 bimetallic.md
76 + ../../bin/thermalizer -o Au-core-Ag-shell-800K.md -t 800.0 Au-core-Ag-shell.md
77 + #
78 + # Example 6:
79 + # Reverses example 5 by building a Ag(core)-Au(shell) spherical nanoparticle.
80 + # Uses the same <MetaData> block from bimetallic.md,
81 + # a particle radius of 25 Angstroms, a lattice constant of 4.09 angstroms,
82 + # and a core radius for the silver atoms of 12.5 angstroms.  
83 + # Places the output (which can be used to start an OOPSE job) in
84 + # Ag(core)-Au(shell).md
85 + #
86 + # Note that the last radius in Example 5 was taken as the particle radius,
87 + # but since the components are reversed in this example, both are specified:
88 + #
89 + #
90 + ../../bin/nanoparticleBuilder -o Ag-core-Au-shell.md --radius=30.0 --latticeConstant=4.09 --shellRadius=30.0,12.5 bimetallic.md
91 + ../../bin/thermalizer -o Ag-core-Au-shell-800K.md -t 800.0 Ag-core-Au-shell.md
92 + #
93 + # Example 7:
94 + # Builds a Au(core)-Ag(shell) spherical nanoparticle (FCC) from the <MetaData>
95 + # block in bimetallic.md using a particle radius of 25 Angstroms, a
96 + # lattice constant of 4.09 angstroms, and a core radius for the gold atoms
97 + # of 12.5 angstroms. Places the output (which can be used to start an
98 + # OOPSE job) in Au(core)-Ag(shell).md
99 + #
100 + # This example also introduces 70% vacancies in a 6 angstrom radial band
101 + # around the bimetallic interface:
102 + #
103 + ../../bin/nanoparticleBuilder -o vacancy_interface.md --radius=20.0 --latticeConstant=4.09 --shellRadius=12.5 --vacancyPercent=70 --vacancyInnerRadius=9.5 --vacancyOuterRadius=15.5 bimetallic.md
104 + ../../bin/thermalizer -o vacancy_interface-800K.md -t 800 vacancy_interface.md
105 + #
106 + # Example 8:
107 + # Builds a random alloy spherical nanoparticle with 30% vacancies using the
108 + # <MetaData> block in bimetallic.md, a particle radius of 30 Angstroms, a
109 + # lattice constant of 4.09 angstroms, and a mole fraction for the gold of 0.4.
110 + # Places the output (which can be used to start an OOPSE job) in
111 + # vacancy_alloy.md
112 + #
113 + ../../bin/nanoparticleBuilder -o vacancy_alloy.md --radius=30.0 --latticeConstant=4.09 --molFraction=0.4 --vacancyPercent=80 bimetallic.md
114 + ../../bin/thermalizer -o vacancy_alloy-900K.md -t 900 vacancy_alloy.md

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines