idiot-proof defining bonds with manybody potentials
c43fe0a6f69c
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Authored by Axel Kohlmeyer <akohlmey@gmail.com> on Jun 17 2013, 21:12.

Description

idiot-proof defining bonds with manybody potentials

add a test to check if manybody potentials are used with bonds
and (default) exclusion flags that cull pairs from the neighborlist.
now careless use of topology data with resulting in excluded
interactions will generate an error. for the few legitimate use
cases, the test can be turned off.

Details

Committed

Axel Kohlmeyer <akohlmey@gmail.com>

Jun 17 2013, 21:12

Pushed

junge

Oct 6 2016, 16:49

Parents

rLAMMPSf798f5389cac: Merge branch 'lammps-icms' of git://git.icms.temple.edu/lammps-icms into lammps…

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Axel Kohlmeyer <akohlmey@gmail.com> committed rLAMMPSc43fe0a6f69c: idiot-proof defining bonds with manybody potentials (authored by Axel Kohlmeyer <akohlmey@gmail.com>).Jun 17 2013, 21:12

Changes (21)

				Path
	M			doc/pair_modify.txt
	M			src/MANYBODY/pair_adp.cpp
	M			src/MANYBODY/pair_airebo.cpp
	M			src/MANYBODY/pair_bop.cpp
	M			src/MANYBODY/pair_comb.cpp
	M			src/MANYBODY/pair_eam.cpp
	M			src/MANYBODY/pair_eam_alloy.cpp
	M			src/MANYBODY/pair_eam_fs.cpp
	M			src/MANYBODY/pair_eim.cpp
	M			src/MANYBODY/pair_lcbop.cpp
	M			src/MANYBODY/pair_sw.cpp
	M			src/MANYBODY/pair_tersoff.cpp
	M			src/MEAM/pair_meam.cpp
	M			src/REAX/pair_reax.cpp
	M			src/USER-MISC/pair_edip.cpp
	M			src/USER-MISC/pair_meam_spline.cpp
	M			src/USER-MISC/pair_meam_sw_spline.cpp
	M			src/USER-MISC/pair_tersoff_table.cpp
	M			src/USER-REAXC/pair_reax_c.cpp
	M			src/pair.cpp
	M			src/pair.h

idiot-proof defining bonds with manybody potentialsc43fe0a6f69cActions

Description

Details

Event Timeline

Changes (21)

rLAMMPSc43fe0a6f69c

doc/pair_modify.txt

src/MANYBODY/pair_adp.cpp

src/MANYBODY/pair_airebo.cpp

src/MANYBODY/pair_bop.cpp

src/MANYBODY/pair_comb.cpp

src/MANYBODY/pair_eam.cpp

src/MANYBODY/pair_eam_alloy.cpp

src/MANYBODY/pair_eam_fs.cpp

src/MANYBODY/pair_eim.cpp

src/MANYBODY/pair_lcbop.cpp

src/MANYBODY/pair_sw.cpp

src/MANYBODY/pair_tersoff.cpp

src/MEAM/pair_meam.cpp

src/REAX/pair_reax.cpp

src/USER-MISC/pair_edip.cpp

src/USER-MISC/pair_meam_spline.cpp

src/USER-MISC/pair_meam_sw_spline.cpp

src/USER-MISC/pair_tersoff_table.cpp

src/USER-REAXC/pair_reax_c.cpp

src/pair.cpp

src/pair.h

idiot-proof defining bonds with manybody potentials
c43fe0a6f69c
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