Diffusion lammps bd4d2a69e4fb

lammps-ro
bd4d2a69e4fb
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Authored by Mike Brown <wb8@lens-login2.ccs.ornl.gov> on Feb 21 2011, 16:34.

Description

Merge branch 'master' of http://git.icms.temple.edu/lammps-ro

Details

Committed

Mike Brown <wb8@lens-login2.ccs.ornl.gov>

Feb 21 2011, 16:34

Pushed

junge

Oct 6 2016, 16:49

Parents

rLAMMPSfc6934dc4581: Changing resequence skip to use the block size.
rLAMMPSeba3682f98fe: Added corrections to code

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Mike Brown <wb8@lens-login2.ccs.ornl.gov> committed rLAMMPSbd4d2a69e4fb: Merge branch 'master' of http://git.icms.temple.edu/lammps-ro (authored by Mike Brown <wb8@lens-login2.ccs.ornl.gov>).Feb 21 2011, 16:34

Merged Changes

This commit merges a very large number of changes. Only the first 50 are shown.

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
7e633102e489	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5663 f3b2605a-c512-4ea7…	Feb 15 2011
b0c3a2c43a6a	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5662 f3b2605a-c512-4ea7…	Feb 15 2011
cfdc1078a0ea	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5660 f3b2605a-c512-4ea7…	Feb 15 2011
395fb312ff92	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5659 f3b2605a-c512-4ea7…	Feb 15 2011
ca0e62110891	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5658 f3b2605a-c512-4ea7…	Feb 15 2011
2cf3e18f87a8	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5656 f3b2605a-c512-4ea7…	Feb 15 2011
dab62173b149	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5655 f3b2605a-c512-4ea7…	Feb 15 2011
eaa65992c596	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5654 f3b2605a-c512-4ea7…	Feb 15 2011
7814f1cc56b1	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5653 f3b2605a-c512-4ea7…	Feb 15 2011
ef846b16c1de	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5652 f3b2605a-c512-4ea7…	Feb 15 2011
495eac17fdca	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5651 f3b2605a-c512-4ea7…	Feb 15 2011
3aec50ec9ef4	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5649 f3b2605a-c512-4ea7…	Feb 15 2011
68faba233a71	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5648 f3b2605a-c512-4ea7…	Feb 15 2011
d40626d7a76c	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5647 f3b2605a-c512-4ea7…	Feb 15 2011
8b7754f68a36	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5646 f3b2605a-c512-4ea7…	Feb 15 2011
0ceef881a78f	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5645 f3b2605a-c512-4ea7…	Feb 15 2011
707def2888b6	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5644 f3b2605a-c512-4ea7…	Feb 15 2011
fe769f6ca9a4	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5643 f3b2605a-c512-4ea7…	Feb 15 2011
04d739228016	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5642 f3b2605a-c512-4ea7…	Feb 15 2011
a9b81fa23941	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5641 f3b2605a-c512-4ea7…	Feb 15 2011
278eeb14eec5	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5640 f3b2605a-c512-4ea7…	Feb 15 2011
47d939f6f5c6	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5638 f3b2605a-c512-4ea7…	Feb 15 2011
39e30f3196e5	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5637 f3b2605a-c512-4ea7…	Feb 15 2011
dbf221c336dc	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5636 f3b2605a-c512-4ea7…	Feb 15 2011
f904d340d57d	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5628 f3b2605a-c512-4ea7…	Feb 11 2011
557c982bf4ab	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5627 f3b2605a-c512-4ea7…	Feb 11 2011
b754d37a02e4	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5626 f3b2605a-c512-4ea7…	Feb 11 2011
a60fdb29c5fa	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5623 f3b2605a-c512-4ea7…	Feb 9 2011
4e98edb24290	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5622 f3b2605a-c512-4ea7…	Feb 9 2011
5ebee66a2421	athomps	Added comment on units	Feb 9 2011
f903896d3be6	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5608 f3b2605a-c512-4ea7…	Feb 8 2011
eecdc88d9dbf	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5606 f3b2605a-c512-4ea7…	Feb 8 2011
cf075da9f0a7	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5605 f3b2605a-c512-4ea7…	Feb 8 2011
7d5603963fe3	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5604 f3b2605a-c512-4ea7…	Feb 8 2011
ee9bb77f8921	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5603 f3b2605a-c512-4ea7…	Feb 7 2011
0c33bab6d317	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5595 f3b2605a-c512-4ea7…	Feb 4 2011
82fa54528819	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5594 f3b2605a-c512-4ea7…	Feb 4 2011
d8a331c82126	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5592 f3b2605a-c512-4ea7…	Feb 4 2011
89cbe1ceeb2d	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5591 f3b2605a-c512-4ea7…	Feb 4 2011
3ad614b04a99	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5590 f3b2605a-c512-4ea7…	Feb 4 2011
328acf20408b	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5582 f3b2605a-c512-4ea7…	Feb 2 2011
8c6d55b5bfbb	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5581 f3b2605a-c512-4ea7…	Feb 2 2011
0bfbb388ddf6	athomps	Removed extra elements	Jan 28 2011
d203b0365102	athomps	Added min/max check to coord2bin	Jan 27 2011
f82b7b7d4da2	athomps	Tweaked log output again	Jan 25 2011
020cd3dad0fd	athomps	Tweaked log output again	Jan 25 2011
5fb239dcf5ab	athomps	Tweaked explanation of output for executed events	Jan 24 2011

Changes (141)
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Very Large Commit

This commit is very large. Load each file individually.

		Path
M		README
M		doc/Manual.html
M		doc/Manual.pdf
M		doc/Manual.txt
M		doc/Section_start.html
M		doc/Section_start.txt
M		doc/compute_pair.html
M		doc/compute_pair.txt
M		doc/fix_orient_fcc.html
M		doc/fix_orient_fcc.txt
M		doc/fix_qeq_reax.html
M		doc/fix_qeq_reax.txt
M		doc/fix_rigid.html
M		doc/fix_rigid.txt
M		doc/kspace_modify.html
M		doc/kspace_modify.txt
M		doc/pair_reax.html
M		doc/pair_reax.txt
M		doc/pair_reax_c.html
M		doc/pair_reax_c.txt
M		doc/set.html
M		doc/set.txt
M		doc/tad.html
M		doc/tad.txt
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
D		potentials/NiAl_mishin.eam.alloy
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
M		potentials/ffield.reax.budzien
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/GRANULAR/pair_gran_hertz_history.cpp
M		src/GRANULAR/pair_gran_hooke.cpp
M		src/KSPACE/ewald.cpp
M		src/KSPACE/pppm.cpp
M		src/MOLECULE/fix_bond_swap.cpp
M		src/REAX/pair_reax.cpp
M		src/REPLICA/tad.cpp
M		src/REPLICA/tad.h
M		src/STUBS/mpi.cpp
M		src/STUBS/mpi.h
M		src/USER-REAXC/pair_reax_c.cpp
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
M		src/compute_reduce_region.cpp
M		src/domain.cpp
M		src/domain.h
M		src/error.cpp
M		src/error.h
M		src/fix_orient_fcc.cpp
M		src/fix_orient_fcc.h
M		src/fix_rigid.cpp
M		src/fix_store_state.cpp
M		src/fix_wall_region.cpp
M		src/input.cpp
M		src/input.h
M		src/kspace.cpp
M		src/lammps.cpp
M		src/lmptype.h
M		src/neighbor.cpp
M		src/neighbor.h
M		src/set.cpp
D		src/shell.cpp
D		src/shell.h
M		src/variable.cpp
M		src/variable.h
M		src/velocity.cpp
M		src/version.h
M		src/write_restart.cpp
M		tools/restart2data.cpp