Diffusion lammps (lammm-devel) History

History
lammm-develc895df73d624570703d2c56…

Jul 26 2017

import updated fix msst file with some additional cleanup and simplification
60c67b07dc37
·Axel Kohlmeyer on Jul 26 2017, 16:45.
cmake: some more typo fixes
0231cc38a35e
·Christoph Junghans on Jul 26 2017, 03:09.

Jul 25 2017

allow user to override PYTHON_INSTDIR
6716de532073
·Christoph Junghans on Jul 25 2017, 04:17.

Jul 24 2017

cmake: fixed another typo
f2023431f69b
·Christoph Junghans on Jul 24 2017, 20:54.
patch 24Jul17
a59b7e4d5647
·Steve Plimpton on Jul 24 2017, 17:09.
Merge pull request #594 from junghans/license
2eaea2d274e5
·sjplimp / GitHub on Jul 24 2017, 16:56.
Merge pull request #595 from libAtoms/idces2quip
1ddace4dba51
·sjplimp / GitHub on Jul 24 2017, 16:55.
Merge pull request #593 from akohlmey/collected-bug-fixes-and-small-updates
af3d0ca381dd
·sjplimp / GitHub on Jul 24 2017, 16:54.

Jul 23 2017

Cleaned up 3-body kernels, reverted some mistaken changes to vashishta
aa60ef6ed8cf
·Trung Nguyen on Jul 23 2017, 07:08.
Enabled again neigh no with tpa > 1 for 3-body gpu styles for backward…
a71f5a0c20f7
·Trung Nguyen on Jul 23 2017, 05:57.
avoid floating point overflows in iterative solvers of fix shake
c24e316baaa6
·Axel Kohlmeyer on Jul 23 2017, 05:15.
avoid reporting negative memory allocation when memory_usage() is called before…
2c6e177d5c55
·Axel Kohlmeyer on Jul 23 2017, 05:14.

Jul 22 2017

add GZIP and FFMPEG status
126d9cd3bc71
·Christoph Junghans on Jul 22 2017, 21:57.
disallow binary output with dump style local. fixes #596
7b2182833fea
·Axel Kohlmeyer on Jul 22 2017, 16:35.
Clarified some points in in.molecular example
1afab981b022
·Max Veit on Jul 22 2017, 15:40.
Update in.molecular
1af937e99d71
·Axel Kohlmeyer / GitHub on Jul 22 2017, 04:00.
Add a (contrived) molecular example for USER-QUIP
4e0a249e2779
·Max Veit on Jul 22 2017, 02:33.
LICENSE: update address of Free Software Foundation
edc756a65f76
·Christoph Junghans on Jul 22 2017, 01:13.

Jul 21 2017

add support for trapping floating point exception as an optional compile time…
a477f26477fa
·Axel Kohlmeyer on Jul 21 2017, 21:37.
update readme for examples
b1b399d5c3dd
·Axel Kohlmeyer on Jul 21 2017, 21:06.
cmake: fixed another typo
74deeeca5855
·Christoph Junghans on Jul 21 2017, 19:50.
cmake: fixed two typos
c010edc4fdc3
·Christoph Junghans on Jul 21 2017, 19:38.
Cleaned up 3-body gpu styles, and fixed a bug for tersoff/zbl/gpu. There is a…
3d1d0c58c732
·Trung Nguyen on Jul 21 2017, 19:08.
handle one more case where allowing shifted potential with cutoff 0.0 would…
00474ab09dcd
·Axel Kohlmeyer on Jul 21 2017, 16:30.
correct typo in USER-REAXC code
733ea61bf107
·Axel Kohlmeyer on Jul 21 2017, 07:15.
Merge pull request #592 from akohlmey/reaxc-bugfix
5c13b087e4a1
·sjplimp / GitHub on Jul 21 2017, 00:26.
fix reaxc division by zero bug also for USER-OMP variant
ec23aef20b22
·Axel Kohlmeyer on Jul 21 2017, 00:19.
avoid division by zero in reaxff bond interaction computations in very rare…
61b1487cbd93
·Axel Kohlmeyer on Jul 21 2017, 00:17.
added one trivial test
e8e9ea839207
·Christoph Junghans on Jul 21 2017, 00:14.

Jul 20 2017

include pair style kim doc changes that were accidentally included in PR #590
3449d4226701
·Axel Kohlmeyer on Jul 20 2017, 23:58.
Merge pull request #590 from lammps/fortran-dftb
e53583d9c652
·sjplimp / GitHub on Jul 20 2017, 23:30.
make ENABLE_ALL work out of the box
c88d1e5510a1
·Christoph Junghans on Jul 20 2017, 23:15.
revert change, that is part of the kim-install branch and changeset
551001f172a3
·Axel Kohlmeyer on Jul 20 2017, 23:08.
revert change that accidentally undoes part of PRs #583 and #588
5dbe2df85455
·Axel Kohlmeyer on Jul 20 2017, 23:07.
cmake: error for POEMS + BODY package
427ca88dd44d
·Christoph Junghans on Jul 20 2017, 23:02.
Merge pull request #588 from akohlmey/colvars-quickfix
3f83396837ea
·sjplimp / GitHub on Jul 20 2017, 22:45.
update of Fortran-DFTB interface to be compatible with fix msst
59db5f6a1782
·Steve Plimpton on Jul 20 2017, 22:40.
GPU: bring back CUDPP_OPT
1749d643c720
·Christoph Junghans on Jul 20 2017, 22:30.
fix GPU + BUILD_SHARED_LIBS
f037f89f5f4d
·Christoph Junghans on Jul 20 2017, 22:12.
Merge branch 'colvars-safer-makefiles' of https://github.
1b704bab18ba
·Axel Kohlmeyer on Jul 20 2017, 21:59.
Change order of targets in Makefiles for Colvars
c98f6140e755
·Giacomo Fiorin on Jul 20 2017, 21:49.
Comment out use by Colvars of Makefile.lammps from other packages
5031f5b8079c
·Giacomo Fiorin on Jul 20 2017, 21:48.
README clarification from giacomo
9d0d90c03860
·Axel Kohlmeyer on Jul 20 2017, 21:25.
avoid makefile failure, if LAMMPS has not been configured yet
66154e8a8b31
·Axel Kohlmeyer on Jul 20 2017, 21:05.
Merge pull request #586 from ellio167/kim-install
d2f76ae3945b
·Axel Kohlmeyer / GitHub on Jul 20 2017, 20:40.
Merge pull request #585 from akohlmey/make-py-manual-cleanup
3cd597e948fa
·sjplimp / GitHub on Jul 20 2017, 20:05.
Merge pull request #583 from giacomofiorin/colvars-update-2017-07-19
eca61226c267
·sjplimp / GitHub on Jul 20 2017, 20:04.
Merge pull request #581 from libAtoms/idces2quip
fac3e3daa237
·sjplimp / GitHub on Jul 20 2017, 20:04.
Merge pull request #576 from akohlmey/sanitizer-changes
72e5f537c8d0
·sjplimp / GitHub on Jul 20 2017, 20:03.
Refactor lib/kim/Install.py; works with phtyon 3 2.7
84065dde2112
·Ryan S. Elliott on Jul 20 2017, 19:02.
remove references to Make.py and USER-CUDA
bdd2f3a6b2c7
·Axel Kohlmeyer on Jul 20 2017, 18:25.
update manual links that got broken when removing and renumbering a section
a351977c5904
·Axel Kohlmeyer on Jul 20 2017, 18:25.
updates to USER-REAXC code in USER-OMP from Chris Knight. addresses issues with…
8499e72cdc91
·Axel Kohlmeyer on Jul 20 2017, 18:11.
Detect number of processors for make
ef9fb944c727
·Giacomo Fiorin on Jul 20 2017, 16:53.
Add forgotten decode() in Install.py
187a80be7738
·Giacomo Fiorin on Jul 20 2017, 04:21.
make FFT a selective option
488609a5fdfa
·Christoph Junghans on Jul 20 2017, 02:54.
cmake: clean up and updated comments
01bcb79bdc0c
·Christoph Junghans on Jul 20 2017, 02:34.

Jul 19 2017

added FFTW2 support
babba1870efe
·Christoph Junghans on Jul 19 2017, 23:33.
restore python3 support. this now can run with python 2.7.13 and 3.5.3.
355aad969166
·Axel Kohlmeyer on Jul 19 2017, 23:19.
cmake: fix typo and pkg info
a99e3ef4f0e8
·Christoph Junghans on Jul 19 2017, 23:15.
fix PYTHON install
c95db97b83c3
·Christoph Junghans on Jul 19 2017, 23:15.
Merge pull request #584 from ellio167/kim-install
ec42a6058799
·Axel Kohlmeyer / GitHub on Jul 19 2017, 22:21.
Update Colvars to version 2017-07-15 and support automated builds for it
ee6cac826e65
·Giacomo Fiorin on Jul 19 2017, 20:24.
Update lib/kim/Install.py for phthon 2.7 conversion
f181a0bfabbb
·Ryan S. Elliott on Jul 19 2017, 19:54.
support QUIP wrapper API version query, relax hybrid restriction to allow…
52a1c54d500e
·Axel Kohlmeyer on Jul 19 2017, 19:17.
Update USER_QUIP docs to clarify use of "special_bonds"
fcf9607a6666
·Max Veit on Jul 19 2017, 18:47.
added MKL support
2961ba7ebb0d
·Christoph Junghans on Jul 19 2017, 18:35.
GPU: cubin not needed
e2ad4fa74579
·Christoph Junghans on Jul 19 2017, 03:29.
GPU: clean up part 2
acbc60319f6e
·Christoph Junghans on Jul 19 2017, 02:43.
GPU: clean up
e6f5f77edfac
·Christoph Junghans on Jul 19 2017, 02:38.
remove cubin_headers hack
864fd9cd8788
·Christoph Junghans on Jul 19 2017, 02:20.
added minimal README
4d65c327f54a
·Christoph Junghans on Jul 19 2017, 00:06.
fix variable name bug and synchronize with other ported Install.py files
81f342aafa23
·Axel Kohlmeyer on Jul 19 2017, 00:06.
GPU compiles
c3d9786616c6
·Christoph Junghans on Jul 19 2017, 00:01.

Jul 18 2017

port USER-SMD folder. make voronoi consistent with it
7ccb0d37cdd6
·Axel Kohlmeyer on Jul 18 2017, 23:37.
ported lib/voronoi/Install.py to python 3.x and tested with 2.7
03cd4c525557
·Axel Kohlmeyer on Jul 18 2017, 23:16.
fix memory corruption issue in fix reax/c/species
148364949e21
·Axel Kohlmeyer on Jul 18 2017, 22:11.
fix off-by-one bug when copying strings
17aff29fe2e7
·Axel Kohlmeyer on Jul 18 2017, 21:48.
add various checks and improvements to identify incompatible uses and warn or…
f96b9e0dcf55
·Axel Kohlmeyer on Jul 18 2017, 21:48.
working on GPU build
a9eaeb4d95a8
·Christoph Junghans on Jul 18 2017, 21:47.
correct commands table format issue
5cbaf7ca1d32
·Axel Kohlmeyer on Jul 18 2017, 20:47.
add workaround that allows pair style quip to work with -DLAMMPS_BIGBIG…
02572a4099a6
·Axel Kohlmeyer on Jul 18 2017, 20:41.
remove references to Make.py and USER-CUDA
49b4cf9a770c
·Axel Kohlmeyer on Jul 18 2017, 19:24.
remove references to Make.py from the manual and instead refer to section 4
49e6c2eb7d4a
·Axel Kohlmeyer on Jul 18 2017, 19:14.
update manual links that got broken when removing and renumbering a section
a92d79253734
·Axel Kohlmeyer on Jul 18 2017, 18:55.
protect LAMMPS from calling incompatible QUIP library with -DLAMMPS_BIGBIG
085cbee1163d
·Axel Kohlmeyer on Jul 18 2017, 17:17.
safer handling of memory management for lists in reax/c
4ad952899922
·Axel Kohlmeyer on Jul 18 2017, 13:37.
avoid division by zero in peri pair styles
358915d16ee7
·Axel Kohlmeyer on Jul 18 2017, 13:26.
Revert "use neighbor list exclusions instead of a zero cutoff"
d9186c8fde6d
·Axel Kohlmeyer on Jul 18 2017, 07:17.
fix unitialized pointer issue in USER-OMP with pppm/disp
bc5186bc30e1
·Axel Kohlmeyer on Jul 18 2017, 06:44.
fix memory leak in list of neighbor list requests
c083d5d6f3f8
·Axel Kohlmeyer on Jul 18 2017, 06:18.
plug small memory leak in USER-OMP variants of pppm kspace styles
c3a2ed0d1b30
·Axel Kohlmeyer on Jul 18 2017, 05:56.
skip table consistency check for bitmapped tables
23033404b0a4
·Axel Kohlmeyer on Jul 18 2017, 00:18.

Jul 17 2017

GPU: added cuda includedir
3c3baf34c4e5
·Christoph Junghans on Jul 17 2017, 23:04.
added support for LAMMPS_FFMPEG
8bc318461172
·Christoph Junghans on Jul 17 2017, 22:01.
fix LAMMPS_LONGLONG_TO_LONG description
050a82af5813
·Christoph Junghans on Jul 17 2017, 21:28.
added support for LAMMPS_MEMALIGN and LAMMPS_LONGLONG_TO_LONG
99f5f82b0266
·Christoph Junghans on Jul 17 2017, 21:26.
added support -DLAMMPS_XDR and -DPACK_*
a3885b78ada8
·Christoph Junghans on Jul 17 2017, 21:21.
added lammps size option
08c920029fc7
·Christoph Junghans on Jul 17 2017, 20:22.
cmake: add cross-configure warning
2411192ab41d
·Christoph Junghans on Jul 17 2017, 19:52.

Historylammm-develc895df73d624570703d2c56…

Jul 26 2017

Jul 25 2017

Jul 24 2017

Jul 23 2017

Jul 22 2017

Jul 21 2017

Jul 20 2017

Jul 19 2017

Jul 18 2017

Jul 17 2017

History
lammm-develc895df73d624570703d2c56…