Diffusion lammps (master) History

lammps/src
masterd14814ae2efec13757a2b4f…

Nov 30 2016

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.
Merge pull request #261 from andeplane/IP_MISC_MOLECULE
cf3ab5167915
·sjplimp / GitHub on Nov 9 2016, 19:51.
Merge pull request #260 from andeplane/IP_MANYBODY_MC
59922f894b18
·sjplimp / GitHub on Nov 9 2016, 19:51.
Merge pull request #259 from andeplane/IP_KSPACE
5e2b9d8bf32d
·sjplimp / GitHub on Nov 9 2016, 19:50.
Merge pull request #258 from andeplane/IP_GRANULAR
2d132cad6b77
·sjplimp / GitHub on Nov 9 2016, 19:50.
Merge pull request #257 from andeplane/IP_CORESHELL
ef6801f8bfa3
·sjplimp / GitHub on Nov 9 2016, 19:50.
Merge pull request #256 from andeplane/IP_BODY
c81a72364268
·sjplimp / GitHub on Nov 9 2016, 19:50.
Merge pull request #255 from andeplane/IP_ASPHERE
f9eb2a99ce8b
·sjplimp / GitHub on Nov 9 2016, 19:50.
Merge pull request #254 from andeplane/IP_root
16a02ef27d4f
·sjplimp / GitHub on Nov 9 2016, 19:47.
fixed links in Section_intro.txt
2c801320c26a
·Steve Plimpton on Nov 9 2016, 19:46.

Nov 8 2016

Building correct shortlists and removed rsq test in force loops
d20b32092ec1
·Anders Hafreager on Nov 8 2016, 18:57.
add FLERR argument to force->bounds() in born/coul/dsf
cdb5d47e9f9d
·arielzn on Nov 8 2016, 18:24.
sync with SVN for creation of stable release
a23b287a7aac
·Steve Plimpton on Nov 8 2016, 17:05.
sync with SVN
31204aab6a1b
·Steve Plimpton on Nov 8 2016, 16:57.
pair style born/coul/dsf added with its coreshell version
667f4dfe28b9
·arielzn on Nov 8 2016, 11:32.

Nov 7 2016

improve help and it through a pager, when screen == stdout
21694ca3a843
·Axel Kohlmeyer on Nov 7 2016, 23:10.
make name of the actual executable (i.e. arg[0]) accessible
9b910d5511b1
·Axel Kohlmeyer on Nov 7 2016, 23:07.
Initializing pointers in USER-OMP
054ab6bff32f
·Anders Hafreager on Nov 7 2016, 21:07.
Initializing pointers in USER-DIFFRACTION and USER-DPD
616420cda841
·Anders Hafreager on Nov 7 2016, 20:51.
Initialize pointers in SNAP and SRD
fb3ac9afba39
·Anders Hafreager on Nov 7 2016, 20:30.
Initialize pointers in RIGID and SHOCK
7cd7cda2d4b7
·Anders Hafreager on Nov 7 2016, 20:22.
Initializing pointers in PERI, QEQ and REPLICA
db0524278a69
·Anders Hafreager on Nov 7 2016, 19:58.
Initialized pointers in MISC and MOLECULE
1ff75eaba2bf
·Anders Hafreager on Nov 7 2016, 17:15.
Initialize pointers in MANYBODY and MC
30dede867af9
·Anders Hafreager on Nov 7 2016, 17:02.

lammps/srcmasterd14814ae2efec13757a2b4f…

Nov 30 2016

Nov 29 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

Nov 8 2016

Nov 7 2016

lammps/src
masterd14814ae2efec13757a2b4f…