Diffusion lammps (master) History

lammps/src
master544e23f9714f93dd06ebb2f…

Dec 14 2016

updated version of fix latte from SJP
16b15a636cfc
·Steve Plimpton on Dec 14 2016, 19:38.
changes in fix_latte
d43bd57a40d9
·Christian Negre / Steve Plimpton on Dec 14 2016, 19:38.
changes for lattelib
765fe3cdfe67
·Christian Negre / Steve Plimpton on Dec 14 2016, 19:38.
initial dummy version of fix_latte.cpp
031d4acde863
·Steve Plimpton on Dec 14 2016, 19:38.
Merge pull request #185 from akohlmey/new-neighbor
624c57e9dacb
·sjplimp / GitHub on Dec 14 2016, 00:24.
Merge pull request #298 from akohlmey/collected-small-fixes
f3b355bcbea7
·sjplimp / GitHub on Dec 14 2016, 00:23.
added functionity to lib interface
ae5764beac4e
·Steve Plimpton on Dec 14 2016, 00:22.

Dec 12 2016

add deleted file in package to purge list
fda43c00fd99
·Axel Kohlmeyer on Dec 12 2016, 19:22.
Fixing Kokkos compile error
13b6196b8235
·Stan Moore on Dec 12 2016, 18:47.
Whitespace change
baf55c90f472
·Stan Moore on Dec 12 2016, 17:25.
Whitespace change
770f5d0bf736
·Stan Moore on Dec 12 2016, 17:24.
Updating to master
a31b00965a81
·Stan Moore on Dec 12 2016, 17:18.

Dec 10 2016

Merging pull request
31be0da59008
·Stan Moore on Dec 10 2016, 00:17.

Dec 9 2016

More changes for Kokkos neighbor
43c459ba5694
·Stan Moore on Dec 9 2016, 23:56.
USER-DPD: Make fix_shardlow request its own SSA-specific neighbor list, instead…
5187cb97e5f1
·Tim Mattox on Dec 9 2016, 22:42.
Prevent neighbor list copies between SSA and non-SSA neighbor list requests.
eff503e56c1f
·Tim Mattox on Dec 9 2016, 22:39.
make the output of the %CPU/OpenMP threads line consistent with compiling in…
cdcebab3bd63
·Axel Kohlmeyer on Dec 9 2016, 20:43.
Small tweaks to Kokkos neighbor
435421301b0b
·Stan Moore on Dec 9 2016, 16:37.

Dec 8 2016

Removing used Kokkos file
9b48c49f8348
·Stan Moore on Dec 8 2016, 17:18.

Dec 7 2016

Kokkos neighbor refactor
8318c6781697
·Stan Moore on Dec 7 2016, 21:00.
Merge branch 'new-neighbor' of github.com:akohlmey/lammps into new-neighbor
7c61dbf5e209
·Axel Kohlmeyer on Dec 7 2016, 19:43.
Merge branch 'master' into new-neighbor
39a12b15d7ea
·Axel Kohlmeyer on Dec 7 2016, 19:40.

Nov 30 2016

30Nov16 patch
fb3f597f411c
·Steve Plimpton on Nov 30 2016, 22:04.
Merge pull request #289 from akohlmey/collected-updates-and-bugfixes
d14814ae2efe
·sjplimp / GitHub on Nov 30 2016, 22:02.
new compute global/atom command, also bug fix for descending dump sorts
beb5a30f6750
·Steve Plimpton on Nov 30 2016, 22:01.

Nov 29 2016

simplify code
789e62388f44
·Axel Kohlmeyer on Nov 29 2016, 15:03.
update format
7d098bff90d4
·Jakub Krajniak / Axel Kohlmeyer on Nov 29 2016, 15:01.
dihedral_nharmonic: added writing coefficient by write_data
1d970d3cdf50
·Jakub Krajniak / Axel Kohlmeyer on Nov 29 2016, 15:01.
avoid issues detected by coverity scan
5ff5bc2a6ce2
·Axel Kohlmeyer on Nov 29 2016, 03:34.

Nov 24 2016

explicitly disallow dynamic groups with compute rdf
470908fc939d
·Axel Kohlmeyer on Nov 24 2016, 11:46.
bug fix for dump sort in descending order
6759630c1680
·Steve Plimpton on Nov 24 2016, 01:08.

Nov 22 2016

rename compute pressure/grem to compute PRESSURE/GREM
df46b9aa38fc
·Axel Kohlmeyer on Nov 22 2016, 21:25.
final prep for 22Nov patch
59d100ab57f6
·Steve Plimpton on Nov 22 2016, 17:23.
Merge pull request #286 from akohlmey/small-fixes-and-updates
ff0441ac164e
·sjplimp / GitHub on Nov 22 2016, 16:49.
Merge pull request #285 from akohlmey/fix-ipi-update
41907d3110de
·sjplimp / GitHub on Nov 22 2016, 16:48.
small changes to temper/grem commands
b95f255af4d4
·Steve Plimpton on Nov 22 2016, 16:47.
Merge pull request #283 from akohlmey/grem-feature
d7b542101ae8
·sjplimp / GitHub on Nov 22 2016, 16:15.
tweaked author syntax
0ffa50f8e87a
·Steve Plimpton on Nov 22 2016, 16:15.

Nov 21 2016

small comment/whitespace tweak
78932159642f
·Axel Kohlmeyer on Nov 21 2016, 18:46.
removed extra file
3dff9f20184e
·dstelter92 on Nov 21 2016, 18:05.
modified temper_grem name to fit conventions, re-ran example to match
dab232c542c1
·dstelter92 on Nov 21 2016, 18:02.

Nov 20 2016

A tiny bugfix for the reset flag, and a brief explanation of the changes
87a5a35bad56
·Michele Ceriotti on Nov 20 2016, 00:44.

Nov 18 2016

be more thorough in initializing optional data in pair style dpd/fdt/energy
e175a18bdbd0
·Axel Kohlmeyer on Nov 18 2016, 22:18.
update .gitignore for recent addition
a5bde82e3759
·Axel Kohlmeyer on Nov 18 2016, 21:38.
minor cleanups
176cde8ed32b
·Axel Kohlmeyer on Nov 18 2016, 21:36.
Merge branch 'master' into grem-feature
2862c2081501
·Axel Kohlmeyer on Nov 18 2016, 20:51.
update for fix ipi from michele ceriotti
c78914e7b334
·Axel Kohlmeyer on Nov 18 2016, 15:21.
Merge branch 'master' into doc-updates
81f68e06fde9
·Axel Kohlmeyer on Nov 18 2016, 02:44.
new 17Nov16 patch and stable
4b51719e67c2
·Steve Plimpton on Nov 18 2016, 00:51.
compute pressure doc change
25d7be5f3dd5
·Steve Plimpton on Nov 18 2016, 00:11.

Nov 17 2016

Merge pull request #278 from akohlmey/pair-agni
74c0e4dd5c10
·sjplimp / GitHub on Nov 17 2016, 17:04.
Merge pull request #276 from akohlmey/doc-updates
073e8a052485
·sjplimp / GitHub on Nov 17 2016, 17:02.
Merge pull request #275 from andeplane/IP_VORONOI
5320bbf58513
·sjplimp / GitHub on Nov 17 2016, 17:01.
Merge pull request #274 from andeplane/IP_POEMS
44488198240f
·sjplimp / GitHub on Nov 17 2016, 17:01.
Merge pull request #273 from akohlmey/auto-memalign
300ac30332a0
·sjplimp / GitHub on Nov 17 2016, 17:01.
Merge pull request #271 from akohlmey/tersoff-modc
2535e44991a2
·sjplimp / GitHub on Nov 17 2016, 17:00.
Merge pull request #242 from andeplane/vashishta_kokkos
cdae7943833d
·sjplimp / GitHub on Nov 17 2016, 17:00.
Kokkos updates by Stan
8756a1017dc8
·Steve Plimpton on Nov 17 2016, 16:58.
Re-run example with debug off
5ac2d9532ed6
·dstelter92 on Nov 17 2016, 15:43.
turned off dev mode by default in temper_grem
19ac9d295995
·dstelter92 on Nov 17 2016, 15:31.
added internal tempering in grem with example
07e46b797a29
·dstelter92 on Nov 17 2016, 02:27.

Nov 16 2016

Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem…
82364d10e335
·Axel Kohlmeyer on Nov 16 2016, 22:11.
add restrict to CCFLAGS for makefiles intended for intel compilers
22d93fe8fbab
·Axel Kohlmeyer on Nov 16 2016, 20:31.
simplify multi-replica run by passing per-replica parameters as variables on…
683f514fac6a
·Axel Kohlmeyer on Nov 16 2016, 20:22.
need to apply fix_modify already in fix grem constructor
f6179939444f
·Axel Kohlmeyer on Nov 16 2016, 19:52.
remove superfluous code
705f66aaee7a
·Axel Kohlmeyer on Nov 16 2016, 19:24.
compute scaled kinetic energy tensor without destroying the original data
e57ae1ce3f7e
·Axel Kohlmeyer on Nov 16 2016, 18:45.
added check for nvt vs npt, enabled nvt simulation with fix_grem
950442b8b151
·dstelter92 on Nov 16 2016, 03:53.

Nov 14 2016

allow to extract properties in NH integrator only when they are active
fdf5d68f9ffb
·Axel Kohlmeyer on Nov 14 2016, 15:27.
whitespace cleanup
0c25f3b1d6d9
·Axel Kohlmeyer on Nov 14 2016, 05:20.
retrieve target temperature and pressure from fix npt. add sanity checks.
14c7cf419733
·Axel Kohlmeyer on Nov 14 2016, 05:18.
bugfix for compute pressure/grem: must make a copy of argument strings
09544d0698a9
·Axel Kohlmeyer on Nov 14 2016, 01:19.
avoid NaN for variance from average output
b5130a3b3574
·Axel Kohlmeyer on Nov 14 2016, 00:46.
initial import of adapted gREM code by David Stelter and Edyta Malolepsza
20daf82463fd
·Axel Kohlmeyer on Nov 14 2016, 00:44.

Nov 12 2016

add documentation for pair style agni
03b3834fe3b2
·Axel Kohlmeyer on Nov 12 2016, 15:07.
optimized data access and using approximate exponential for USER-OMP version
d0124eac95e1
·Axel Kohlmeyer on Nov 12 2016, 14:36.
add USER-OMP version of pair style agni
5685131fe233
·Axel Kohlmeyer on Nov 12 2016, 01:08.
use special ev_tally() function suitable for this kind of force compute
22fc92f9d87d
·Axel Kohlmeyer on Nov 12 2016, 00:32.
error exit when requested element is not in potential file
9cc0c8badd0a
·Axel Kohlmeyer on Nov 12 2016, 00:10.

Nov 11 2016

first complete implementation of AGNI pair style
9b0987d8c4a7
·Axel Kohlmeyer on Nov 11 2016, 23:32.
implemented parser for 1 element potential files
e453adaf8118
·Axel Kohlmeyer on Nov 11 2016, 21:53.
fix addtorque is compatible with dynamic groups
fdcabd7d1dce
·Axel Kohlmeyer on Nov 11 2016, 15:01.
initialize 'nper'
c5c8c50e97f8
·Axel Kohlmeyer on Nov 11 2016, 13:47.

Nov 10 2016

dummy framework implementation for AGNI pair style
801111a7abfa
·Axel Kohlmeyer on Nov 10 2016, 21:00.
simpler variant of the segfault workaround, that does not offend Clang c++.
bfc478c32049
·Axel Kohlmeyer on Nov 10 2016, 20:12.
avoid segmentation fault, when creating a LAMMPS instance from the library…
2b75ee761def
·Axel Kohlmeyer on Nov 10 2016, 19:28.
Initializing pointers in VORONOI
c20ee34c7b82
·Anders Hafreager on Nov 10 2016, 09:30.
Initialize pointers in POEMS
95a7f7160e6f
·Anders Hafreager on Nov 10 2016, 09:26.

Nov 9 2016

Stan bug fixes for fix reaxc/bonds/kk
9806da69f3f9
·Steve Plimpton on Nov 9 2016, 23:47.
simplify compiling USER-INTEL package, by defaulting to -DLAMMPS_MEMALIGN=64 in…
fec87c070dd8
·Axel Kohlmeyer on Nov 9 2016, 22:53.
remove unused class member
3e36ec37542c
·Axel Kohlmeyer on Nov 9 2016, 22:17.
Merge branch 'master' into kokkos-vashishta
9ed5c4f0fa98
·Axel Kohlmeyer on Nov 9 2016, 21:15.
integrate pair style tersoff/mod/c contributed by Ganga P Purja Pun (GMU)
71ee2ecaa1e0
·Axel Kohlmeyer on Nov 9 2016, 20:52.
Merge pull request #268 from arielzn/born_dsf
bfea3dce7dab
·sjplimp / GitHub on Nov 9 2016, 19:57.
Merge pull request #267 from akohlmey/pager-help
eef862ee1c47
·sjplimp / GitHub on Nov 9 2016, 19:53.
Merge pull request #266 from andeplane/IP_USER_OMP
0cc2fbf1d6db
·sjplimp / GitHub on Nov 9 2016, 19:52.
Merge pull request #265 from andeplane/IP_DIFF_DPD
ae006669941e
·sjplimp / GitHub on Nov 9 2016, 19:51.
Merge pull request #264 from andeplane/IP_SNAP_SRD
51b3b5fb359c
·sjplimp / GitHub on Nov 9 2016, 19:51.
Merge pull request #263 from andeplane/IP_RIGID_SHOCK
176f2c3aa197
·sjplimp / GitHub on Nov 9 2016, 19:51.
Merge pull request #262 from andeplane/IP_PERI_QEQ_REPLICA
3f71bfb18570
·sjplimp / GitHub on Nov 9 2016, 19:51.

lammps/srcmaster544e23f9714f93dd06ebb2f…

Dec 14 2016

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Nov 30 2016

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Nov 24 2016

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Nov 17 2016

Nov 16 2016

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Nov 12 2016

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Nov 10 2016

Nov 9 2016

lammps/src
master544e23f9714f93dd06ebb2f…