5187cb97e5
USER-DPD: Make fix_shardlow request its own SSA-specific neighbor list,
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instead of having pair_dpd_fdt* make the SSA-neighbor list request for it.
Forces an "extra" list to be built, but now skip lists work properly.
Maybe we can detect if skip lists won't be used, and squash the extra list.
2016-12-09 15:42:27 -06:00
eff503e56c
Prevent neighbor list copies between SSA and non-SSA neighbor list requests.
2016-12-09 15:39:46 -06:00
7c61dbf5e2
Merge branch 'new-neighbor' of github.com:akohlmey/lammps into new-neighbor
2016-12-07 13:43:04 -05:00
39a12b15d7
Merge branch 'master' into new-neighbor
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Resolved Conflicts:
src/Purge.list
src/neigh_derive.cpp
2016-12-07 13:40:14 -05:00
fb3f597f41
30Nov16 patch
2016-11-30 14:04:41 -07:00
d14814ae2e
Merge pull request #289 from akohlmey/collected-updates-and-bugfixes
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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
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(cherry picked from commit 2597185afb
2016-11-29 09:01:36 -05:00
1d970d3cdf
dihedral_nharmonic: added writing coefficient by write_data
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(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
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Collected small fixes and updates
2016-11-22 08:49:46 -07:00
41907d3110
Merge pull request #285 from akohlmey/fix-ipi-update
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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
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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
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Implementation of the AGNI manybody potential
2016-11-17 09:04:31 -07:00
073e8a0524
Merge pull request #276 from akohlmey/doc-updates
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Small bugfixes and updates
2016-11-17 09:02:27 -07:00
5320bbf585
Merge pull request #275 from andeplane/IP_VORONOI
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Initializing pointers in VORONOI
2016-11-17 09:01:46 -07:00
4448819824
Merge pull request #274 from andeplane/IP_POEMS
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Initialize pointers in POEMS
2016-11-17 09:01:37 -07:00
300ac30332
Merge pull request #273 from akohlmey/auto-memalign
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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
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pair style tersoff/mod/c
2016-11-17 09:00:52 -07:00
cdae794383
Merge pull request #242 from andeplane/vashishta_kokkos
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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
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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
