|
|
e59552c2ec
|
changes for lattelib
|
2016-12-14 11:48:06 -07:00 |
|
|
|
7eb05b33fb
|
initial dummy version of fix_latte.cpp
|
2016-12-14 11:48:06 -07:00 |
|
|
|
fb3f597f41
|
30Nov16 patch
|
2016-11-30 14:04:41 -07:00 |
|
|
|
d14814ae2e
|
Merge pull request #289 from akohlmey/collected-updates-and-bugfixes
Collected updates and bugfixes
|
2016-11-30 14:02:41 -07:00 |
|
|
|
beb5a30f67
|
new compute global/atom command, also bug fix for descending dump sorts
|
2016-11-30 14:01:27 -07:00 |
|
|
|
789e62388f
|
simplify code
|
2016-11-29 09:03:53 -05:00 |
|
|
|
7d098bff90
|
update format
(cherry picked from commit 2597185afb)
|
2016-11-29 09:01:36 -05:00 |
|
|
|
1d970d3cdf
|
dihedral_nharmonic: added writing coefficient by write_data
(cherry picked from commit 618f5c6aa5)
|
2016-11-29 09:01:36 -05:00 |
|
|
|
5ff5bc2a6c
|
avoid issues detected by coverity scan
|
2016-11-28 21:34:35 -05:00 |
|
|
|
470908fc93
|
explicitly disallow dynamic groups with compute rdf
|
2016-11-24 05:46:15 -05:00 |
|
|
|
6759630c16
|
bug fix for dump sort in descending order
|
2016-11-23 17:08:36 -07:00 |
|
|
|
df46b9aa38
|
rename compute pressure/grem to compute PRESSURE/GREM
|
2016-11-22 15:25:59 -05:00 |
|
|
|
59d100ab57
|
final prep for 22Nov patch
|
2016-11-22 09:23:02 -07:00 |
|
|
|
ff0441ac16
|
Merge pull request #286 from akohlmey/small-fixes-and-updates
Collected small fixes and updates
|
2016-11-22 08:49:46 -07:00 |
|
|
|
41907d3110
|
Merge pull request #285 from akohlmey/fix-ipi-update
update for fix ipi from michele ceriotti
|
2016-11-22 08:48:27 -07:00 |
|
|
|
b95f255af4
|
small changes to temper/grem commands
|
2016-11-22 08:47:44 -07:00 |
|
|
|
d7b542101a
|
Merge pull request #283 from akohlmey/grem-feature
gREM generalized replica exchange feature for USER-MISC
|
2016-11-22 08:15:35 -07:00 |
|
|
|
0ffa50f8e8
|
tweaked author syntax
|
2016-11-22 08:15:13 -07:00 |
|
|
|
7893215964
|
small comment/whitespace tweak
|
2016-11-21 12:46:43 -05:00 |
|
|
|
3dff9f2018
|
removed extra file
|
2016-11-21 12:05:30 -05:00 |
|
|
|
dab232c542
|
modified temper_grem name to fit conventions, re-ran example to match
|
2016-11-21 12:02:17 -05:00 |
|
|
|
87a5a35bad
|
A tiny bugfix for the reset flag, and a brief explanation of the changes
|
2016-11-20 00:44:23 +01:00 |
|
|
|
e175a18bdb
|
be more thorough in initializing optional data in pair style dpd/fdt/energy
|
2016-11-18 16:18:47 -05:00 |
|
|
|
a5bde82e37
|
update .gitignore for recent addition
|
2016-11-18 15:38:11 -05:00 |
|
|
|
176cde8ed3
|
minor cleanups
|
2016-11-18 15:36:38 -05:00 |
|
|
|
2862c20815
|
Merge branch 'master' into grem-feature
|
2016-11-18 14:51:46 -05:00 |
|
|
|
c78914e7b3
|
update for fix ipi from michele ceriotti
|
2016-11-18 09:21:50 -05:00 |
|
|
|
81f68e06fd
|
Merge branch 'master' into doc-updates
|
2016-11-17 20:44:07 -05:00 |
|
|
|
4b51719e67
|
new 17Nov16 patch and stable
|
2016-11-17 16:51:35 -07:00 |
|
|
|
25d7be5f3d
|
compute pressure doc change
|
2016-11-17 16:11:30 -07:00 |
|
|
|
74c0e4dd5c
|
Merge pull request #278 from akohlmey/pair-agni
Implementation of the AGNI manybody potential
|
2016-11-17 09:04:31 -07:00 |
|
|
|
073e8a0524
|
Merge pull request #276 from akohlmey/doc-updates
Small bugfixes and updates
|
2016-11-17 09:02:27 -07:00 |
|
|
|
5320bbf585
|
Merge pull request #275 from andeplane/IP_VORONOI
Initializing pointers in VORONOI
|
2016-11-17 09:01:46 -07:00 |
|
|
|
4448819824
|
Merge pull request #274 from andeplane/IP_POEMS
Initialize pointers in POEMS
|
2016-11-17 09:01:37 -07:00 |
|
|
|
300ac30332
|
Merge pull request #273 from akohlmey/auto-memalign
turn on -DLAMMPS_MEMALIGN=64 automatically when USER-INTEL is installed
|
2016-11-17 09:01:27 -07:00 |
|
|
|
2535e44991
|
Merge pull request #271 from akohlmey/tersoff-modc
pair style tersoff/mod/c
|
2016-11-17 09:00:52 -07:00 |
|
|
|
cdae794383
|
Merge pull request #242 from andeplane/vashishta_kokkos
Added KOKKOS vashishta
|
2016-11-17 09:00:03 -07:00 |
|
|
|
8756a1017d
|
Kokkos updates by Stan
|
2016-11-17 08:58:22 -07:00 |
|
|
|
5ac2d9532e
|
Re-run example with debug off
|
2016-11-17 09:43:44 -05:00 |
|
|
|
19ac9d2959
|
turned off dev mode by default in temper_grem
|
2016-11-17 09:31:07 -05:00 |
|
|
|
07e46b797a
|
added internal tempering in grem with example
|
2016-11-16 20:27:14 -05:00 |
|
|
|
82364d10e3
|
Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem-feature
Resolved merge conflicts and adapted logic to most recent changes in feature branch
Closes #46
|
2016-11-16 16:11:53 -05:00 |
|
|
|
22d93fe8fb
|
add restrict to CCFLAGS for makefiles intended for intel compilers
|
2016-11-16 14:31:10 -05:00 |
|
|
|
683f514fac
|
simplify multi-replica run by passing per-replica parameters as variables on the command line
|
2016-11-16 14:22:20 -05:00 |
|
|
|
f617993944
|
need to apply fix_modify already in fix grem constructor
|
2016-11-16 13:52:27 -05:00 |
|
|
|
705f66aaee
|
remove superfluous code
|
2016-11-16 13:24:41 -05:00 |
|
|
|
e57ae1ce3f
|
compute scaled kinetic energy tensor without destroying the original data
|
2016-11-16 12:45:13 -05:00 |
|
|
|
950442b8b1
|
added check for nvt vs npt, enabled nvt simulation with fix_grem
|
2016-11-15 21:53:28 -05:00 |
|
|
|
fdf5d68f9f
|
allow to extract properties in NH integrator only when they are active
|
2016-11-14 09:27:33 -05:00 |
|
|
|
0c25f3b1d6
|
whitespace cleanup
|
2016-11-13 23:20:09 -05:00 |
|
