Diffusion lammps 8a8c46a372b0

Merge branch 'master' into lammps-icms
8a8c46a372b0
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Authored by Axel Kohlmeyer <akohlmey@gmail.com> on Feb 21 2011, 01:34.

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Merge branch 'master' into lammps-icms

Details

Committed

Axel Kohlmeyer <akohlmey@gmail.com>

Feb 21 2011, 01:34

Pushed

junge

Oct 6 2016, 16:49

Parents

rLAMMPSeba3682f98fe: Added corrections to code
rLAMMPSb2f9d754c2d7: Merge branch 'master' into lammps-icms

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Axel Kohlmeyer <akohlmey@gmail.com> committed rLAMMPS8a8c46a372b0: Merge branch 'master' into lammps-icms (authored by Axel Kohlmeyer <akohlmey@gmail.com>).Feb 21 2011, 01:34

Merged Changes

Commit	Author	Details	Committed
eba3682f98fe	athomps	Added corrections to code	Feb 19 2011
79ec2261bb82	athomps	Added some new ReaxFF examples	Feb 19 2011
97773d1c15c5	athomps	Added some new ReaxFF examples	Feb 19 2011

Changes (78)

		Path
A	(dir)	examples/reax/AB/
A		examples/reax/AB/data.AB
A		examples/reax/AB/dump.reax.ab
A		examples/reax/AB/ffield.reax.AB
A		examples/reax/AB/in.AB
A		examples/reax/AB/lmp_control
A		examples/reax/AB/log.reaxc.ab.18Feb11.linux.1
A		examples/reax/AB/log.reaxc.ab.18Feb11.linux.4
A		examples/reax/AB/param.qeq
A	(dir)	examples/reax/Au_O/
A		examples/reax/Au_O/data.AuO
A		examples/reax/Au_O/dump.reax.auo
A		examples/reax/Au_O/ffield.reax.AuO
A		examples/reax/Au_O/in.AuO
A		examples/reax/Au_O/lmp_control
A		examples/reax/Au_O/log.reaxc.auo.18Feb11.linux.1
A		examples/reax/Au_O/log.reaxc.auo.18Feb11.linux.4
A		examples/reax/Au_O/param.qeq
A	(dir)	examples/reax/CHO/
A		examples/reax/CHO/data.CHO
A		examples/reax/CHO/dump.reax.cho
P		examples/reax/CHO/ffield.reax.cho Copied from potentials/ffield.reax.cho
A		examples/reax/CHO/in.CHO
A		examples/reax/CHO/lmp_control
A		examples/reax/CHO/log.reaxc.cho.18Feb11.linux.1
A		examples/reax/CHO/log.reaxc.cho.18Feb11.linux.4
A		examples/reax/CHO/param.qeq
A	(dir)	examples/reax/Fe_O_H/
A		examples/reax/Fe_O_H/data.FeOH3
A		examples/reax/Fe_O_H/dump.reax.feoh
A		examples/reax/Fe_O_H/ffield.reax.Fe_O_C_H
A		examples/reax/Fe_O_H/in.FeOH3
A		examples/reax/Fe_O_H/lmp_control
A		examples/reax/Fe_O_H/log.reaxc.feoh.18Feb11.linux.1
A		examples/reax/Fe_O_H/log.reaxc.feoh.18Feb11.linux.4
A		examples/reax/Fe_O_H/param.qeq
A	(dir)	examples/reax/RDX/
A		examples/reax/RDX/data.RDX
A		examples/reax/RDX/dump.reax.rdx
P		examples/reax/RDX/ffield.reax.rdx Copied from potentials/ffield.reax.rdx
A		examples/reax/RDX/in.RDX
A		examples/reax/RDX/lmp_control
A		examples/reax/RDX/log.reaxc.rdx.18Feb11.linux.1
A		examples/reax/RDX/log.reaxc.rdx.18Feb11.linux.4
A		examples/reax/RDX/param.qeq
A		examples/reax/README
A	(dir)	examples/reax/V_O_H/
A		examples/reax/V_O_H/data.VOH
A		examples/reax/V_O_H/dump.reax.voh
A		examples/reax/V_O_H/ffield.reax.V_O_C_H
A		examples/reax/V_O_H/in.VOH
A		examples/reax/V_O_H/lmp_control
A		examples/reax/V_O_H/log.reaxc.voh.18Feb11.linux.1
A		examples/reax/V_O_H/log.reaxc.voh.18Feb11.linux.4
A		examples/reax/V_O_H/param.qeq
A	(dir)	examples/reax/Zn_O_H/
A		examples/reax/Zn_O_H/data.ZnOH2
A		examples/reax/Zn_O_H/dump.reax.znoh
A		examples/reax/Zn_O_H/ffield.reax.ZnOH
A		examples/reax/Zn_O_H/in.ZnOH2
A		examples/reax/Zn_O_H/lmp_control
A		examples/reax/Zn_O_H/log.reaxc.znoh.18Feb11.linux.1
A		examples/reax/Zn_O_H/log.reaxc.znoh.18Feb11.linux.4
A		examples/reax/Zn_O_H/param.qeq
D		examples/reax/bonds.reax.tatb
M		potentials/README.reax
A		potentials/ffield.reax.AB
A		potentials/ffield.reax.AuO
A		potentials/ffield.reax.Fe_O_C_H
A		potentials/ffield.reax.V_O_C_H
A		potentials/ffield.reax.ZnOH
P		potentials/ffield.reax.cho Copied to examples/reax/CHO/ffield.reax.cho
P		potentials/ffield.reax.rdx Copied to examples/reax/RDX/ffield.reax.rdx
M		src/USER-REAXC/reaxc_allocate.cpp
M		src/USER-REAXC/reaxc_bond_orders.cpp
M		src/USER-REAXC/reaxc_nonbonded.cpp
M		src/USER-REAXC/reaxc_types.h
M		src/USER-REAXC/reaxc_valence_angles.cpp