Diffusion lammps (master) History

History
master250ef9f837bece6c60c28bf…

Oct 3 2017

Update readme.md
250ef9f837be
·Ulf R. Pedersen / GitHub on Oct 3 2017, 11:46.
Update readme.md
e44f370d4949
·Ulf R. Pedersen / GitHub on Oct 3 2017, 11:44.
Update readme.md
1e790fbafef8
·Ulf R. Pedersen / GitHub on Oct 3 2017, 11:44.
Update in.setup
35cc79597261
·Ulf R. Pedersen / GitHub on Oct 3 2017, 11:17.
Rename setup.lmp to in.setup
245bf745521d
·Ulf R. Pedersen / GitHub on Oct 3 2017, 11:16.
Rename pinning.lmp to in.pinning
7e8bbe84814b
·Ulf R. Pedersen / GitHub on Oct 3 2017, 11:16.
Rename crystal.lmp to in.crystal
e6d687faaca5
·Ulf R. Pedersen / GitHub on Oct 3 2017, 11:15.
reformatting and use citeme class
8a2cf5ce8e77
·Ulf R. Pedersen / GitHub on Oct 3 2017, 11:13.
add the LAMMPS copyright
8f79f5ddb9da
·Ulf R. Pedersen / GitHub on Oct 3 2017, 10:59.
add the usual LAMMPS copyright
40ae6f215bb7
·Ulf R. Pedersen / GitHub on Oct 3 2017, 10:58.
Delete fix_rhok.cpp
4dcc49ebe2c3
·Ulf R. Pedersen / GitHub on Oct 3 2017, 10:56.
Delete fix_rhok.h
fe14eeccac97
·Ulf R. Pedersen / GitHub on Oct 3 2017, 10:54.

Sep 29 2017

Update fix_rhok.txt
c66ddf9ac0e8
·Ulf R. Pedersen / GitHub on Sep 29 2017, 08:03.

Sep 28 2017

Update fix_rhok.cpp
285a123c904d
·Ulf R. Pedersen / GitHub on Sep 28 2017, 18:42.
Update fix_rhok.h
0f52dd7c5f29
·Ulf R. Pedersen / GitHub on Sep 28 2017, 18:41.
Update fix_rhok.txt
10d1741e7f08
·Ulf R. Pedersen / GitHub on Sep 28 2017, 18:38.
typo in equation
d11733d3a0ee
·Ulf R. Pedersen on Sep 28 2017, 18:28.
add .cpp and .h to root src
348c4eb7f30c
·Ulf R. Pedersen on Sep 28 2017, 18:18.
Update documentation
75b3f34a582c
·Ulf R. Pedersen on Sep 28 2017, 18:16.
more documentation
fe80c57bdef9
·Ulf R. Pedersen on Sep 28 2017, 17:01.
Create fix_rhok.txt
e49f0e396b60
·Ulf R. Pedersen / GitHub on Sep 28 2017, 16:24.
Create fix_rhok.txt
37e55a825b31
·Ulf R. Pedersen / GitHub on Sep 28 2017, 16:20.
Update fix_rhok.cpp
67e48264d980
·Ulf R. Pedersen / GitHub on Sep 28 2017, 16:02.
Update fix_rhok.cpp
4e1eeca869de
·Ulf R. Pedersen / GitHub on Sep 28 2017, 16:02.
Update fix_rhok.cpp
2fda04197201
·Ulf R. Pedersen / GitHub on Sep 28 2017, 16:00.
Merge https://github.com/lammps/lammps
34c1adb4dd20
·Ulf R. Pedersen on Sep 28 2017, 12:28.

Sep 25 2017

Added reference to fix rhok implimentation
88a882b4575d
·Ulf R. Pedersen on Sep 25 2017, 18:59.
Update readme.md
f1aea57e300e
·Ulf R. Pedersen / GitHub on Sep 25 2017, 18:48.
Example of Interface Pinning Computation
b35f2ff8b44b
·Ulf R. Pedersen on Sep 25 2017, 18:44.
Move fix to USER-MISH
4beccf508f9c
·Ulf R. Pedersen on Sep 25 2017, 18:35.

Sep 22 2017

patch 22Sep17
f2c1172741b5
·Steve Plimpton on Sep 22 2017, 23:46.
Merge pull request #659 from stanmoore1/kk_border_comm
bcde318ccb0f
·Steve Plimpton / GitHub on Sep 22 2017, 21:47.
Make Kokkos comm give warning and switch to classic comm instead of erroring out
3ed39ca844ba
·Stan Moore on Sep 22 2017, 21:03.
Merge pull request #652 from junghans/latte
ee487ef4aa4f
·Steve Plimpton / GitHub on Sep 22 2017, 18:32.

Sep 21 2017

update fix latte examples and virial
a8ae8866676e
·Steve Plimpton on Sep 21 2017, 18:40.
Rename fix
fe8244c1c232
·Ulf R. Pedersen on Sep 21 2017, 16:49.
Added readme.m
3381a4337887
·Ulf R. Pedersen on Sep 21 2017, 16:20.
Added readme file, and removed old files
73708b091c42
·Ulf R. Pedersen on Sep 21 2017, 16:17.
Delete README
9a9af2ca5e67
·Ulf R. Pedersen / GitHub on Sep 21 2017, 13:58.
Added USER-PINNING package
491d5f341083
·Ulf R. Pedersen on Sep 21 2017, 11:38.
fixed sucrose
5e35ab251b23
·Christian Negre on Sep 21 2017, 01:11.

Sep 20 2017

cmake: download/build latte if not found
d708e34ba6d4
·Christoph Junghans on Sep 20 2017, 20:01.
Merge pull request #657 from lammps/snap-potentials
638b91bf74c1
·Steve Plimpton / GitHub on Sep 20 2017, 17:34.
whitespace cleanup
ad25a9529758
·Axel Kohlmeyer on Sep 20 2017, 17:13.
convert DOS/Windows CR-LF line endings to native format
e7d042ba1a0e
·Axel Kohlmeyer on Sep 20 2017, 17:12.
new SNAP potentials and examples
dd49d54889a2
·Steve Plimpton on Sep 20 2017, 16:54.
Merge pull request #655 from akohlmey/fixes-for-patch
fbaa7ab8fa55
·Steve Plimpton / GitHub on Sep 20 2017, 16:51.
Merge pull request #645 from akohlmey/kokkos-makefile-updates
2e9803efb31d
·Steve Plimpton / GitHub on Sep 20 2017, 16:40.
add .gitignore and add Makefile.lammps.* symlinks to stay consistent with other…
59d2e13d48fe
·Axel Kohlmeyer on Sep 20 2017, 01:06.
add fix latte command to doc pages
76d93f21dd9c
·Steve Plimpton on Sep 20 2017, 00:55.
LATTE package doc update and some small code changes
ac897ea6457c
·Steve Plimpton on Sep 20 2017, 00:27.

Sep 19 2017

correct USER-INTEL installer script for verlet_lrt_intel files
19f1f3a3e063
·Axel Kohlmeyer on Sep 19 2017, 17:48.
compile all objects in the GPU library with -fPIC for building shared object
be96486d6668
·Axel Kohlmeyer on Sep 19 2017, 17:24.
ignore generated header files with OpenCL kernels
48dd824b2601
·Axel Kohlmeyer on Sep 19 2017, 17:24.
reverse the pre-processor logic of the LRT mode define
cdb6ec7419d0
·Axel Kohlmeyer on Sep 19 2017, 17:24.
allow fix viscous to be used with dynamic groups
aad8cd10ffa2
·Axel Kohlmeyer on Sep 19 2017, 00:08.

Sep 18 2017

fix external only needs to collect virial in case it is requested
1ac90815f342
·Axel Kohlmeyer on Sep 18 2017, 05:59.
activate virial contribution in `fix lb/rigid/pc/sphere` by default and protect…
5f1842829e48
·Axel Kohlmeyer on Sep 18 2017, 03:10.
whether virial contributions from fixes are included depend on thermo_virial…
66130f555700
·Axel Kohlmeyer on Sep 18 2017, 02:50.
correctly initialize `thermo_virial` in fix poems and protect access to…
388eab5eebe5
·Axel Kohlmeyer on Sep 18 2017, 02:49.
remove bogus version of temper/npt command
a500048c9c4a
·Axel Kohlmeyer on Sep 18 2017, 01:25.
remove another couple of purge items from long ago
b4ecad7fbf5b
·Axel Kohlmeyer on Sep 18 2017, 01:22.
automatically call 'make purge' before calling 'make package-update' or 'make…
b5894e2190ca
·Axel Kohlmeyer on Sep 18 2017, 01:19.

Sep 16 2017

correct embarrassing typo
6f1935ea4058
·Axel Kohlmeyer on Sep 16 2017, 03:58.
fix doc in lib/latte/Makefile.lammps.*
02665e45a400
·Christoph Junghans on Sep 16 2017, 01:52.
Merge branch 'exaalt' of gitlab.com:exaalt/lammps into latte
cc2a53a8daef
·Christoph Junghans on Sep 16 2017, 01:43.
Merge branch 'exaalt' of gitlab.com:exaalt/lammps into exaalt
d614d56c34c4
·Christian Negre on Sep 16 2017, 01:41.
added fix_latte.txt
39daf3c6f68f
·Christian Negre on Sep 16 2017, 01:40.
Merge remote-tracking branch 'origin/master' into latte
17aeccf19f3f
·Christoph Junghans on Sep 16 2017, 00:18.

Sep 15 2017

Merge pull request #649 from akohlmey/fix-virial-aidan
d101fe3e79fd
·Steve Plimpton / GitHub on Sep 15 2017, 23:25.
Merge pull request #654 from giacomofiorin/colvars-small-fix
27f99534ecc4
·Steve Plimpton / GitHub on Sep 15 2017, 23:22.
Merge pull request #653 from jdevemy/master
5f6937daddcb
·Steve Plimpton / GitHub on Sep 15 2017, 23:21.
Merge pull request #628 from lammps/cmake_improvements
3b39694f2386
·Steve Plimpton / GitHub on Sep 15 2017, 23:19.
add support for fix_modify virial yes to fix smd
99e5dc710461
·Axel Kohlmeyer on Sep 15 2017, 07:21.
correct cut-n-paste errors in the documentation of fix_modify virial
ccb67d8dc511
·Axel Kohlmeyer on Sep 15 2017, 07:20.
correct cut-n-paste error, add docs
2cd7cbd96415
·Axel Kohlmeyer on Sep 15 2017, 06:54.
add virial support to fix addforce
8776b8103337
·Axel Kohlmeyer on Sep 15 2017, 06:46.

Sep 14 2017

Fix small typo to calculation of accumulated work in Colvars
f1fce64ff9df
·Giacomo Fiorin on Sep 14 2017, 18:58.
Bugfix for the limit keyword
da7776f818b8
·Julien Devemy on Sep 14 2017, 11:00.

Sep 13 2017

FindLATTE.cmake: fixed a typo
66f59f9ec0b7
·Christoph Junghans on Sep 13 2017, 23:51.
remove useless files
d84825fd7ff4
·Christoph Junghans on Sep 13 2017, 22:37.

Sep 12 2017

Merge pull request #647 from rbberger/gpu_opencl_2
f971cd6e4510
·Steve Plimpton / GitHub on Sep 12 2017, 18:56.
Merge pull request #644 from akohlmey/collected-small-fixes
0cb3a3821ffb
·Steve Plimpton / GitHub on Sep 12 2017, 18:31.
Merge pull request #643 from andeplane/gpu_opencl_compile_fix
e927794696f8
·Steve Plimpton / GitHub on Sep 12 2017, 18:31.
import changes to various fixes by aidan to include virial contributions
e196a2b9e54a
·Axel Kohlmeyer on Sep 12 2017, 04:24.
update src/.gitignore
cb19ef547e0d
·Axel Kohlmeyer on Sep 12 2017, 04:00.
the original fix qeq went away over 7 years ago, we don't need to purge it
95d849285345
·Axel Kohlmeyer on Sep 12 2017, 03:59.

Sep 11 2017

add infrastructure for enabling fixes to contribute to the virial by aidan
b3547a9eca79
·Axel Kohlmeyer on Sep 11 2017, 17:09.

Sep 10 2017

Use OpenCL 2.x API in GPU package when supported
84b84c10db1b
·Richard Berger on Sep 10 2017, 01:53.

Sep 9 2017

cmake: added USER-MESO
0be7f4675083
·Christoph Junghans on Sep 9 2017, 16:25.
Merge remote-tracking branch 'origin/master' into cmake_improvements
4738fedca32f
·Christoph Junghans on Sep 9 2017, 16:22.
cmake: fix lib suffix
1601433ca1e5
·Christoph Junghans on Sep 9 2017, 15:05.
cmake: OpenCL is always found if required
3fdb6f10fac8
·Christoph Junghans on Sep 9 2017, 14:51.
Merge branch 'cmake_pkg_libs' into cmake_improvements
ff18cff46bfe
·Richard Berger on Sep 9 2017, 05:34.
Add OpenCL support to CMake build
8a06a7bc6bfe
·Richard Berger on Sep 9 2017, 04:20.

Sep 8 2017

cmake: fix LATTE linkage
b861ea342e46
·Christoph Junghans on Sep 8 2017, 19:54.
cmake: tweaks for EXAALT superbuild, add latte_fix
fce633aa5f4d
·Christoph Junghans on Sep 8 2017, 19:33.
Merge remote-tracking branch 'origin/master' into exaalt
2f6be88c4a4b
·Christoph Junghans on Sep 8 2017, 15:04.
merging stable and exaalt branches into exaaltstable
7b1542a0ba2b
·Richard Zamora on Sep 8 2017, 00:31.

Sep 6 2017

update docs for changes to makefiles
366d08702780
·Axel Kohlmeyer on Sep 6 2017, 20:20.

Historymaster250ef9f837bece6c60c28bf…

Oct 3 2017

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Sep 28 2017

Sep 25 2017

Sep 22 2017

Sep 21 2017

Sep 20 2017

Sep 19 2017

Sep 18 2017

Sep 16 2017

Sep 15 2017

Sep 14 2017

Sep 13 2017

Sep 12 2017

Sep 11 2017

Sep 10 2017

Sep 9 2017

Sep 8 2017

Sep 6 2017

History
master250ef9f837bece6c60c28bf…