Diffusion lammps (master) History

History
mastere44f370d4949f196c6abf33…

Oct 3 2017

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.
have only one common MPI makefile for KOKKOS with CUDA
3a5d8362ffdc
·Axel Kohlmeyer on Sep 6 2017, 20:16.

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History
mastere44f370d4949f196c6abf33…