Diffusion lammps 3ca518703c83

updated and slightly refactored tabulation for vashishta pair style
3ca518703c83
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Authored by Axel Kohlmeyer <akohlmey@gmail.com> on Aug 28 2016, 04:36.

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Description

updated and slightly refactored tabulation for vashishta pair style

tables are now dimensioned by nelements instead of ntypes
tables are only created if used
correctly identify max size of table
add test for illegal cutoff for tabulation
allocated memory for tables is accounted for
add example input using 16-bit tables

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Committed

Axel Kohlmeyer <akohlmey@gmail.com>

Aug 28 2016, 04:36

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Oct 6 2016, 16:49

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rLAMMPS67ded259f270: Merge branch 'optimized_vashishta' of https://github.com/andeplane/lammps into…

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Axel Kohlmeyer <akohlmey@gmail.com> committed rLAMMPS3ca518703c83: updated and slightly refactored tabulation for vashishta pair style (authored by Axel Kohlmeyer <akohlmey@gmail.com>).Aug 28 2016, 04:36

Changes (5)

				Path
	P			examples/vashishta/in.indiumphosphide-tabulated Copied from examples/vashishta/in.indiumphosphide
	P			examples/vashishta/in.sio2-tabulated Copied from examples/vashishta/in.sio2
	M			src/MANYBODY/pair_vashishta.cpp
	M			src/MANYBODY/pair_vashishta.h
	M			src/USER-OMP/pair_vashishta_omp.cpp

rLAMMPS3ca518703c83

examples/vashishta/in.indiumphosphide-tabulated

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examples/vashishta/in.sio2-tabulated

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src/MANYBODY/pair_vashishta.cpp

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src/MANYBODY/pair_vashishta.h

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src/USER-OMP/pair_vashishta_omp.cpp

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