[ViewVC] Diff of: OpenMD/trunk/samples/builders/runMe.in

Comparing trunk/samples/builders/runMe.in (file contents):
Revision 1886 by gezelter, Tue Jun 18 17:47:37 2013 UTC vs.
Revision 1950 by gezelter, Wed Nov 13 22:47:09 2013 UTC

+${OPENMD_HOME}/bin/icosahedralBuilder -o gold_ico.md --shells=8 --latticeConstant=4.08 gold.md
+${OPENMD_HOME}/bin/thermalizer -o gold_ico_300K.md -t 300 gold_ico.md
-+
+#
-+
+#Example 12:
-+
+# Builds a regular decahedral nanoparticle from the <MetaData> block in gold.md
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+# using a 10 shells, and a lattice constant of 4.08 angstroms.
-+
+# Places the output (which can be used to start an OpenMD job) in
-+
+# gold_deca.md
-+
+#
-+
+# Note that builders will rewrite the number of molecules in each component
-+
+# to match the number of lattice sites.
-+
+#
-+
+${OPENMD_HOME}/bin/icosahedralBuilder -o gold_deca.md --shells=10 --latticeConstant=4.08 gold.md
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+${OPENMD_HOME}/bin/thermalizer -o gold_deca_300.md -t 300 gold_deca.md
-+
+#
-+
+#Example 13:
-+
+# Builds a ino-decahedral nanorod from the <MetaData> block in gold.md
-+
+# using a 10 shells, 5 atoms along the twin boundary, 100 atoms along the
-+
+# column axis, and a lattice constant of 4.08 angstroms.
-+
+# Places the output (which can be used to start an OpenMD job) in
-+
+# penta_rod.md
-+
+#
-+
+# Note that builders will rewrite the number of molecules in each component
-+
+# to match the number of lattice sites.
-+
+#
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+${OPENMD_HOME}/bin/icosahedralBuilder --ino --columnAtoms=100 --twinAtoms=5 --shells=10 -d 4.08 -o penta_rod.md gold.md
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+${OPENMD_HOME}/bin/thermalizer -o gold_penta_rod_300.md -t 300 penta_rod.md

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