35 lines
1.0 KiB
Groff
35 lines
1.0 KiB
Groff
LAMMPS (28 Feb 2019)
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# example for performing a query to the OpenKIM test database to retrieve
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# a parameter to be used in the input. here it requests the aluminium
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# lattice constant for a specific test used for a specific model and then
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# assigns it to the variable 'latconst'
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units metal
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info variables out log
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Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info
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Printed on Fri Mar 22 20:00:56 2019
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Variable information:
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Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info
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kim_query latconst get_test_result test=TE_156715955670 species=["Al"] model=MO_800509458712 prop=structure-cubic-crystal-npt keys=["a"] units=["angstrom"]
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info variables out log
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Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info
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Printed on Fri Mar 22 20:00:57 2019
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Variable information:
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Variable[ 0]: latconst , style = string , def = 4.03208274841
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Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info
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lattice fcc ${latconst}
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lattice fcc 4.03208274841
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Lattice spacing in x,y,z = 4.03208 4.03208 4.03208
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Total wall time: 0:00:00
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