Diffusion lammps (master) History

History
master7a90eef527ed33bca93682f…

Oct 6 2017

Merge pull request #668 from ovilab/modify_deallocation_fix
7a90eef527ed
·Steve Plimpton / GitHub on Oct 6 2017, 01:00.
Merge pull request #665 from akohlmey/collected-small-fixes
5d0626e50e30
·Steve Plimpton / GitHub on Oct 6 2017, 00:58.
Merge pull request #664 from timattox/kokkos_atom2bin
4b7ca0383aac
·Steve Plimpton / GitHub on Oct 6 2017, 00:58.
Merge pull request #663 from jdevemy/master
0ed987dc6186
·Steve Plimpton / GitHub on Oct 6 2017, 00:56.
Merge pull request #660 from junghans/latte_fix
55a3fdca8065
·Steve Plimpton / GitHub on Oct 6 2017, 00:55.

Oct 4 2017

add call to fftw_cleanup() before exiting to avoid bogus leak reports when…
c522b1b7a974
·Axel Kohlmeyer on Oct 4 2017, 06:22.

Oct 2 2017

whitespace cleanup
8d384b9149c7
·Axel Kohlmeyer on Oct 2 2017, 21:03.

Sep 30 2017

Fix typo
091d0580904a
·Richard Berger on Sep 30 2017, 23:44.

Sep 29 2017

Partially revert 01d0a5c, avoid atomics, safe because of the while loop. Worst…
9f2740b7f18f
·Stan Moore on Sep 29 2017, 21:41.
Add sync/modify to nbin_kokkos
d7aac2fed53c
·Stan Moore on Sep 29 2017, 21:26.
use <> for system includes not ""
d898afaafb7a
·Axel Kohlmeyer on Sep 29 2017, 15:19.

Sep 27 2017

Fixed proper deletion of fixes if fix is NULL
23e283f13551
·Anders Hafreager on Sep 27 2017, 16:20.
correct bogus links in LATTE docs
de45fa6e7107
·Axel Kohlmeyer on Sep 27 2017, 00:25.

Sep 26 2017

add missing entry for pdf version of manual
bfdc4acb8bbe
·Axel Kohlmeyer on Sep 26 2017, 22:53.
fix typo in formatting
fd3ecd048120
·Axel Kohlmeyer on Sep 26 2017, 22:52.
correct formatting and broken/colliding link issues with LATTE package related…
8bba6d3e8c63
·Axel Kohlmeyer on Sep 26 2017, 22:52.
need to re-init timers after initial setup
53e4ee4f2dc9
·Axel Kohlmeyer on Sep 26 2017, 05:20.
USER-OMP package depends on USER-DRUDE
b60cff7e7773
·Axel Kohlmeyer on Sep 26 2017, 05:15.
-ltbbmalloc is required
38530415c8f0
·Axel Kohlmeyer on Sep 26 2017, 02:03.
update src/.gitignore for LATTE package
0573aaa6da3a
·Axel Kohlmeyer on Sep 26 2017, 01:37.
having plain filelink instead of filelink.o confuses KOKKOS linking with nvcc
e6969002ce55
·Axel Kohlmeyer on Sep 26 2017, 01:37.

Sep 25 2017

whitespace fixes, silence compiler warning about too few format specifiers
836a6d292c10
·Axel Kohlmeyer on Sep 25 2017, 22:31.
first pass at implementing atom2bin for KOKKOS neighbor lists
32e0de7a67a1
·Tim Mattox on Sep 25 2017, 21:06.
KOKKOS: minor typo fix
789812ec3dce
·Tim Mattox on Sep 25 2017, 21:06.
Authorize hybrid/overlay for fix srp
78a486c0fdfe
·Julien Devemy on Sep 25 2017, 16:18.

Sep 22 2017

patch 22Sep17
f2c1172741b5
·Steve Plimpton on Sep 22 2017, 23:46.
cmake: fix build with system latte
d6316c40d94e
·Christoph Junghans on Sep 22 2017, 23:36.
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.

Historymaster7a90eef527ed33bca93682f…

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History
master7a90eef527ed33bca93682f…