Diffusion lammps (master) History

History
masteree4d1b340b7c45ec8de2e81…

Dec 14 2016

test push
ee4d1b340b7c
·Richard Zamora on Dec 14 2016, 19:48.
updated version of fix latte from SJP
07d9f9d66e19
·Steve Plimpton / Richard Zamora on Dec 14 2016, 19:48.
changes in fix_latte
f209c8c129fe
·Christian Negre / Richard Zamora on Dec 14 2016, 19:48.
changes in latte makefile for lattelib and README
ef8d50733883
·Christian Negre / Richard Zamora on Dec 14 2016, 19:48.
changes for lattelib
e59552c2ecba
·Christian Negre / Richard Zamora on Dec 14 2016, 19:48.
initial dummy version of fix_latte.cpp
7eb05b33fb1d
·Steve Plimpton / Richard Zamora on Dec 14 2016, 19:48.

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.
fix typo
7ddb6670c02a
·Axel Kohlmeyer on Nov 30 2016, 06:12.

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.
fix typo in compute cluster/atom docs
42d430168b8a
·Axel Kohlmeyer on Nov 29 2016, 13:24.
avoid issues detected by coverity scan
5ff5bc2a6ce2
·Axel Kohlmeyer on Nov 29 2016, 03:34.

Nov 28 2016

correct broken link to USER-SMD docs PDF
02ae2d218af5
·Axel Kohlmeyer on Nov 28 2016, 17:34.

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 23 2016

fix typo and USER-OMP support omission
87781771baf8
·Axel Kohlmeyer on Nov 23 2016, 15:02.

Nov 22 2016

rename compute pressure/grem to compute PRESSURE/GREM
df46b9aa38fc
·Axel Kohlmeyer on Nov 22 2016, 21:25.
Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into…
647c6f00ce2b
·Axel Kohlmeyer on Nov 22 2016, 20:51.
small typo and changes
237307eda238
·dstelter92 on Nov 22 2016, 18:16.
bugfix when parsing mpirun
d58dd4f15989
·dstelter92 on Nov 22 2016, 18:13.
added readme for grem examples
ae70f1090f18
·dstelter92 on Nov 22 2016, 18:05.
final prep for 22Nov patch
59d100ab57f6
·Steve Plimpton on Nov 22 2016, 17:23.
Merge pull request #288 from akohlmey/moltemplate-1.40
61e71d23eded
·sjplimp / GitHub on Nov 22 2016, 16:51.
Merge pull request #287 from rbberger/pylammps/docs
b6f2f0e6e95f
·sjplimp / GitHub on Nov 22 2016, 16:50.
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.
update bundled version of moltemplate to v1.40
9e9d9d5aa541
·Axel Kohlmeyer on Nov 21 2016, 17:34.

Nov 20 2016

Merge pull request #49 from epfl-cosmo/fix-ipi
c982b174a236
·Axel Kohlmeyer / GitHub on Nov 20 2016, 01:36.
A tiny bugfix for the reset flag, and a brief explanation of the changes
87a5a35bad56
·Michele Ceriotti on Nov 20 2016, 00:44.
Merge branch 'fix-ipi-update' of https://github.com/akohlmey/lammps into fix-ipi
fd174ce2b1bc
·Michele Ceriotti on Nov 20 2016, 00:04.

Nov 19 2016

Merge branch 'master' of github.com:lammps/lammps
b11f376a4f89
·Michele Ceriotti on Nov 19 2016, 23:25.
correct accelerator flags for dpd styles in pair style overview
230b29eae652
·Axel Kohlmeyer on Nov 19 2016, 17:47.
Created PyLammps documentation
2383c31f1565
·Richard Berger on Nov 19 2016, 07:58.

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.
also remove generated html files with 'make clean' in docs folder
d787afcca964
·Axel Kohlmeyer on Nov 18 2016, 21:37.
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.
Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem…
78e018829fd2
·Axel Kohlmeyer on Nov 18 2016, 20:48.
update for fix ipi from michele ceriotti
c78914e7b334
·Axel Kohlmeyer on Nov 18 2016, 15:21.
synchronize USER-SMD examples with code
635f3ce128ec
·Axel Kohlmeyer on Nov 18 2016, 14:09.
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

revised temper_grem example, better file management
2a026c9ad8ea
·dstelter92 on Nov 17 2016, 18:53.
modified temper_grem example with more exchanges
4a3091f844ef
·dstelter92 on Nov 17 2016, 17:24.
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.
revised documentation, added temper_grem ref to fix_grem
747c95c52528
·dstelter92 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.
added documention, re-ran temper_grem example
5c64934bc812
·dstelter92 on Nov 17 2016, 16:40.
Merge pull request #47 from dstelter92/grem-feature
4e62e58d291d
·Axel Kohlmeyer / GitHub on Nov 17 2016, 16:04.
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.
shorter example
9f313aac75f9
·dstelter92 on Nov 17 2016, 02:43.
file cleanup
0102c5dadc3b
·dstelter92 on Nov 17 2016, 02:38.
added internal tempering in grem with example
07e46b797a29
·dstelter92 on Nov 17 2016, 02:27.

Nov 16 2016

integrate fix grem docs and update to match current conventions
b45d1e37ef0e
·Axel Kohlmeyer on Nov 16 2016, 22:46.
provide fix grem example input for nvt and npt
2e7fd513d4f9
·Axel Kohlmeyer on Nov 16 2016, 22:42.
Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem…
82364d10e335
·Axel Kohlmeyer on Nov 16 2016, 22:11.
removed leftover tex files
16c8a307e536
·dstelter92 on Nov 16 2016, 21:39.
spell check, minor typos
94f14ab0510c
·dstelter92 on Nov 16 2016, 21:34.
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.
Added basic documentation for grem fix
4641c9e56844
·dstelter92 on Nov 16 2016, 19:36.
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

fix_modify is not longer needed
1c68e42ecc02
·Axel Kohlmeyer on Nov 14 2016, 19:43.
add multi-replica example for gREM
5f94b318062b
·Axel Kohlmeyer on Nov 14 2016, 16:12.
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.
add example for gREM
26870f223d66
·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

update documentation metadata files for recent changes
57124b9b2509
·Axel Kohlmeyer on Nov 12 2016, 15:18.
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.
add adatom and vacancy examples for AGNI pair style
b9770766a854
·Axel Kohlmeyer on Nov 12 2016, 00:19.
error exit when requested element is not in potential file
9cc0c8badd0a
·Axel Kohlmeyer on Nov 12 2016, 00:10.
add potential file for pair style AGNI
6e1492a86c78
·Axel Kohlmeyer on Nov 12 2016, 00:10.

Historymasteree4d1b340b7c45ec8de2e81…

Dec 14 2016

Nov 30 2016

Nov 29 2016

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Nov 24 2016

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Nov 22 2016

Nov 21 2016

Nov 20 2016

Nov 19 2016

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Nov 16 2016

Nov 14 2016

Nov 12 2016

History
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