Diffusion lammps (master) History

History
master56d21bfb057b18c3f005654…

Oct 1 2017

MAINT: Removed obsolete prmtop writer.
56d21bfb057b
·Lars Pastewka on Oct 1 2017, 14:22.
ENH: Enable multi file writes.
100231bba8f1
·Lars Pastewka on Oct 1 2017, 14:21.
MAINT: Renamed _put_var1_x to _put_var1_bigint
84378f8ae27f
·Lars Pastewka on Oct 1 2017, 14:05.
MAINT: bigint (int64) maps onto either long or long long, depending on platform.
6e342d2e45dc
·Lars Pastewka on Oct 1 2017, 14:03.

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.
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.
make kokkos_cuda_mpi compatible with both MPICH and OpenMPI
5089b263b23a
·Axel Kohlmeyer on Sep 6 2017, 20:15.
recover ability to compile USER-INTEL without OpenMP enabled
de8297ea194b
·Axel Kohlmeyer on Sep 6 2017, 18:02.
fix typo in commands table
fe557cb882e2
·Axel Kohlmeyer on Sep 6 2017, 17:35.
Merge pull request #641 from lammps/doc-tweak
c80203cb0115
·Steve Plimpton / GitHub on Sep 6 2017, 16:52.
Merge pull request #640 from ohenrich/user-cgdna
4161868bcf69
·Steve Plimpton / GitHub on Sep 6 2017, 16:52.
Merge pull request #639 from rbberger/python_interface_improvements
9ca39c89a6a3
·Steve Plimpton / GitHub on Sep 6 2017, 16:51.
Merge pull request #632 from timattox/USER-DPD_kokkos_merge
99791ce01c09
·Steve Plimpton / GitHub on Sep 6 2017, 16:50.
remove duplicate listing of deleted USER-DPD files from Purge.list
0248a7b98e9e
·Tim Mattox on Sep 6 2017, 16:24.
Fixed OpenCL compilation issues with __global keywords
dbc60d949f56
·Anders Hafreager on Sep 6 2017, 15:08.

Sep 5 2017

fix syntax error in fix saed/vtk docs example
d886cc91f3b3
·Axel Kohlmeyer on Sep 5 2017, 23:45.
fix stupid typo (too much compiling of fortran codes...)
4c5d901e2b04
·Axel Kohlmeyer on Sep 5 2017, 22:45.
add a couple deleted files from USER-DPD to Purge.list
c8f92c1a617a
·Axel Kohlmeyer on Sep 5 2017, 22:42.
re-indent so that gcc no longer complains about inconsistent indentation
dec1d7b2dc48
·Axel Kohlmeyer on Sep 5 2017, 22:41.
fix another couple of typos
45602e58f99a
·Axel Kohlmeyer / GitHub on Sep 5 2017, 18:48.
fix typo
cd72532fb934
·Axel Kohlmeyer / GitHub on Sep 5 2017, 18:47.
Merge pull request #620 from amilumas/master
b1706060529b
·Steve Plimpton / GitHub on Sep 5 2017, 18:08.
Merge pull request #638 from jdevemy/master
65b295e826aa
·Steve Plimpton / GitHub on Sep 5 2017, 18:05.
small update to docs for new commands
89a0bc947f01
·Steve Plimpton on Sep 5 2017, 18:04.
Included hyperlink to package
c8967a335f26
·Oliver Henrich on Sep 5 2017, 12:45.
More minor changes
2105145f55e6
·Oliver Henrich on Sep 5 2017, 12:40.
Added comment about optimised damping coefficient for BD
f7715ab6ce3c
·Oliver Henrich on Sep 5 2017, 12:35.
Added sequence-dependent stacking and base-pairing strength
12fe614ddf58
·Oliver Henrich on Sep 5 2017, 11:48.
Add way of getting correct ctypes integer type for bigint, tagint, and imageint
0b5a2e199ddb
·Richard Berger on Sep 5 2017, 02:01.
Correct indentation
09bb687918e6
·Richard Berger on Sep 5 2017, 02:01.
Added optional numpy access to atom data
bb3ee752e5e9
·Richard Berger on Sep 5 2017, 01:59.
Add missing globals in library interface
6b2d321d1899
·Richard Berger on Sep 5 2017, 01:57.

Sep 1 2017

Merge branch 'master' of github.com:lammps/lammps
2b9646097c86
·Steve Plimpton on Sep 1 2017, 17:16.
patch 1Sep17
f58088ae619d
·Steve Plimpton on Sep 1 2017, 17:15.

Aug 31 2017

add temper/npt to src/USER-MISC/README
397bc225b27c
·Axel Kohlmeyer on Aug 31 2017, 20:56.
update .gitignore
d9d9ba824474
·Axel Kohlmeyer on Aug 31 2017, 20:52.

Historymaster56d21bfb057b18c3f005654…

Oct 1 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

Sep 5 2017

Sep 1 2017

Aug 31 2017

History
master56d21bfb057b18c3f005654…