Diffusion lammps (master) History

lammps/src
master78a8f75a8f3155c37dd18a0…

Feb 24 2017

min latte partially fixed
2dcbc805ba62
·Christian Negre on Feb 24 2017, 02:20.

Jan 5 2017

Merge branch 'exaalt' of gitlab.com:exaalt/lammps into exaalt
e5906dfba0af
·Christian Negre on Jan 5 2017, 23:37.
cleanup
967cdd947ef9
·Christian Negre on Jan 5 2017, 23:37.

Dec 15 2016

fix_latte unpdated
a58f7631c096
·Christian Negre on Dec 15 2016, 18:57.

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.

Dec 1 2016

updated version of fix latte from SJP
45b85b1686e4
·Steve Plimpton on Dec 1 2016, 22:50.

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 28 2016

changes in fix_latte
fe99fc287d2f
·Christian Negre on Nov 28 2016, 23:29.

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

changes for lattelib
f3d6ecf07be3
·Christian Negre on Nov 14 2016, 15:58.
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.
initial dummy version of fix_latte.cpp
6f23f6535ce0
·Steve Plimpton on Nov 9 2016, 21:48.
Merge branch 'master' into kokkos-vashishta
9ed5c4f0fa98
·Axel Kohlmeyer on Nov 9 2016, 21:15.

lammps/srcmaster78a8f75a8f3155c37dd18a0…

Feb 24 2017

Jan 5 2017

Dec 15 2016

Dec 14 2016

Dec 12 2016

Dec 10 2016

Dec 9 2016

Dec 8 2016

Dec 7 2016

Dec 1 2016

Nov 30 2016

Nov 29 2016

Nov 28 2016

Nov 24 2016

Nov 22 2016

Nov 21 2016

Nov 20 2016

Nov 18 2016

Nov 17 2016

Nov 16 2016

Nov 14 2016

Nov 12 2016

Nov 11 2016

Nov 10 2016

Nov 9 2016

lammps/src
master78a8f75a8f3155c37dd18a0…