11cb0212b7
Cleanup: two space indent + no trailing spaces on lines.
2017-05-03 16:49:43 -05:00
7f49ee8fd7
print warning about minimization energy with fix box/relax
2017-05-03 15:33:22 -04:00
f5cf1f1314
Merge pull request #464 from akohlmey/rename-cg-cmm-to-cgsdk
...
Rename USER-CG-CMM package to USER-CGSDK
2017-05-03 08:37:20 -06:00
50c7234f26
Fix to communication for mpi. Tested, and now working correctly with MPI.
2017-05-02 09:43:57 -05:00
f58fc9488f
Fixed neighbor list building that caused error in parallel runs with pair_meam_spline.
2017-05-01 21:56:19 -05:00
408cc19885
Fix for seg fault.
2017-05-01 20:36:09 -05:00
c76d27373e
Another fix for seg fault in parallel allocation.
2017-05-01 20:33:07 -05:00
fb08dc09f3
Small error in elements allocation causing seg. fault for parallel runs; fixed.
2017-05-01 13:38:37 -05:00
8bddf105bf
Updated version of equations, documentation.
2017-04-28 20:22:22 -05:00
31446e35b9
Cleanup on equations; JPG to be constructed.
2017-04-28 15:31:49 -05:00
9bdc43bb66
Updates to pair/meam/spline documentation.
2017-04-28 15:15:21 -05:00
a0b61d17b5
Updates to documentation: equation.
2017-04-28 15:08:59 -05:00
8cc8441367
Cleanup on pair_meam_spline.cpp
2017-04-28 14:53:25 -05:00
7d9670bc6c
Addition of potential, code modifications to incorporate multicomponent spline MEAM in pair_meam_spline.
...
Backwards compatible with previous version of pair_meam_spline.
2017-04-28 14:48:34 -05:00
b8cb80b219
rename files in GPU library from cg_cmm to lj_sdk
2017-04-26 19:46:10 -04:00
cd435c0c58
change references from cg_cmm to lj_sdk and from cmm to sdk
2017-04-26 19:44:25 -04:00
548c589f82
update the README for USER-CGSDK
2017-04-26 19:35:54 -04:00
5c7a631988
rename USER-CG-CMM folder to USER-CGSDK
2017-04-26 19:29:39 -04:00
af74874516
rename references to USER-CG-CMM to USER-CGSDK
2017-04-26 19:27:13 -04:00
949d61e01e
rename examples folder for USER-CGSDK package
2017-04-26 19:26:27 -04:00
3e60f79f1d
remove cg/cmm style name aliases
2017-04-26 17:24:25 -04:00
8f9cb3590a
correct units for some improper force constants in docs
2017-04-26 15:34:12 -04:00
0565b1df5f
Fixing auto_sync logic bug in modify_kokkos
2017-04-26 10:49:20 -06:00
d73d70fa1f
Adding ubuf union to Kokkos atom_vec styles
2017-04-26 08:15:42 -06:00
cc6104aeaf
Merge branch 'master' into kokkos_update
2017-04-25 14:11:36 -06:00
8910ec6e59
Updating Kokkos lib to 2.03.00
2017-04-25 13:48:51 -06:00
ddc1e4e86e
detect and refuse to run pair style srp together with fix rigid
2017-04-25 13:27:20 -04:00
2e1f8b4aef
make Python::init() method public and remove the now redundant Python::request() method
2017-04-25 10:21:02 -04:00
958f05a6f3
Allow requesting Python interpreter without having to define a function just for that
2017-04-25 01:09:05 -04:00
0ac22e034c
turn errors from manybody potentials for */tally computes into warnings
2017-04-22 21:50:27 -04:00
197ce4580b
avoid division by zero also for ewald/disp
2017-04-21 17:27:08 -04:00
8f14511831
avoid division by zero by initializing unset (=automatic) g_ewald parameters to some number > 0.
2017-04-21 16:46:27 -04:00
396e0b5423
correct broken link in html bond doc overview
2017-04-21 14:02:17 -04:00
4e411364ff
add support to pair_modify to selectively disable compute/tally callbacks in sub-styles for pair hybrid and hybrid/overlay
2017-04-21 14:01:38 -04:00
f0681f7e12
add support for USER-TALLY to pair styles hybrid and hybrid/overlay
2017-04-20 14:42:01 -04:00
dfa9815246
update for fix gle docs from michele ceriotti
2017-04-18 17:07:28 -04:00
25e8ed63a2
whitespace cleanup in VMD plugin headers
2017-04-18 11:46:19 -04:00
8d390100e0
update .gitignore and Purge.list for recent changes
2017-04-18 11:44:23 -04:00
dee3536144
update VMD molfile plugin headers and move them to lib/molfile (where they belong)
2017-04-18 11:42:31 -04:00
73c210b665
Merge branch 'unstable' of https://github.com/ketankhare/lammps into small-fixes-and-updates
2017-04-18 11:20:23 -04:00
4bad52f30c
fix typos
2017-04-17 17:52:06 -04:00
481927ff16
correct 'thrid' instead of 'third'
2017-04-17 17:49:49 -04:00
dec36e9bfe
fix typos and remove trailing whitespace
2017-04-17 17:40:57 -04:00
dd90c860ee
refactor msi2lmp documentation to emphasize lack of active development
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- put a note into the manual
- reorder contents of the README file
- request for information should be sent to lammps-users
- add list of known missing features
2017-04-17 17:40:21 -04:00
c9bc141335
remove doc text explaining restrictions that are lifted with the changes in this branch
2017-04-14 12:57:35 -04:00
3cbf4f3b58
correct logic bug in else branch of the conditional
2017-04-14 11:57:53 -04:00
6c2dd7ebb1
pass the name of the python interpreter compatible with the python package to 'make install-python'
2017-04-14 11:44:36 -04:00
d3187b22c4
restore lost change to PYTHON/Install.sh
2017-04-13 18:11:57 -04:00
2f32fb7f8b
patch 13Apr17
2017-04-13 11:19:48 -06:00
e6f30ebc9c
Merge remote-tracking branch 'origin/master' into python_refactoring
2017-04-12 20:26:57 -04:00
