Diffusion lammps (lammm-master-deprecated) History

History
lammm-master-deprecatedf99296e7488e655d49083d2…

Sep 12 2016

Removed unused variable
f99296e7488e
·Efrem Braun on Sep 12 2016, 12:56.
Made error message if not comm_modify vel yes
780c13bc3ce7
·Efrem Braun on Sep 12 2016, 12:53.
Added comments for legibility purposes
d3239a3bdc65
·Efrem Braun on Sep 12 2016, 12:12.
Made calculation of bond kinetic energies simpler, and replaced calculation of…
dcc6a175c8a0
·Efrem Braun on Sep 12 2016, 11:35.

Sep 11 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
fe49cbe4cc1f
·Axel Kohlmeyer on Sep 11 2016, 12:27.

Sep 10 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15564 f3b2605a-c512-4ea7…
a8d7ca367de4
·sjplimp on Sep 10 2016, 22:19.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15563 f3b2605a-c512-4ea7…
99d5bf89bcdc
·sjplimp on Sep 10 2016, 21:48.

Sep 9 2016

require an atom map for compute voronoi/atom occupation
2b53f8039216
·Axel Kohlmeyer on Sep 9 2016, 13:37.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
ed7d2d42252f
·Axel Kohlmeyer on Sep 9 2016, 12:36.

Sep 8 2016

implement vashishta/table/omp in USER-OMP
ad2ccf6f2725
·Axel Kohlmeyer on Sep 8 2016, 23:29.
update vashishta pair style example
808a5ffa985b
·Axel Kohlmeyer on Sep 8 2016, 23:29.
update documentation for vashishta pair style
46f31424b034
·Axel Kohlmeyer on Sep 8 2016, 23:29.
ignore all variants of the vashishta pair styles in src/
d2a02eaa56b7
·Axel Kohlmeyer on Sep 8 2016, 23:29.
undo changes to vashishita/omp
a46098c89982
·Steve Plimpton / Axel Kohlmeyer on Sep 8 2016, 23:29.
created vashishta/table variant
4353fe8d91ce
·Axel Kohlmeyer on Sep 8 2016, 23:29.
sync with GH
1dd7a13d8233
·sjplimp on Sep 8 2016, 22:37.
sync with GH
b190abea390e
·sjplimp on Sep 8 2016, 22:20.
delete duplicate fclose() in fix ttm/mod constructor
39338865845a
·Axel Kohlmeyer on Sep 8 2016, 18:00.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
f8e659f44be7
·Axel Kohlmeyer on Sep 8 2016, 13:01.

Sep 7 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15560 f3b2605a-c512-4ea7…
06b7d56e168f
·sjplimp on Sep 7 2016, 19:17.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15559 f3b2605a-c512-4ea7…
ee4a1f0452ce
·sjplimp on Sep 7 2016, 18:12.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15558 f3b2605a-c512-4ea7…
d3694613fd91
·sjplimp on Sep 7 2016, 17:49.
Merge branch 'merge-pull-172' into lammps-icms
e546632ae0e1
·Axel Kohlmeyer on Sep 7 2016, 16:18.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
b0940dec80b5
·Axel Kohlmeyer on Sep 7 2016, 14:41.
revert changes to group.cpp and compute_omega_chunk.cpp to accommodate changes…
ea9bcda82ebf
·Axel Kohlmeyer on Sep 7 2016, 14:35.
Merge branch 'doc_utils_corrections' of https://github.com/rbberger/lammps into…
f1f06bf3fa54
·Axel Kohlmeyer on Sep 7 2016, 08:14.
Enforce l,ule or l,ole command order for RST
79e867c213ee
·Richard Berger on Sep 7 2016, 07:33.
Refactored code and escape RST special character '_'
4629a464f701
·Richard Berger on Sep 7 2016, 06:54.
Escape RST special character '^' and take care of special math cases
453521c8e682
·Richard Berger on Sep 7 2016, 06:21.
Escape RST special character '*' in final output
7cb39811d47b
·Richard Berger on Sep 7 2016, 06:21.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15557 f3b2605a-c512-4ea7…
bf0c18a0f238
·sjplimp on Sep 7 2016, 01:19.
Updating Kokkos lib
39be4185c40b
·stamoor on Sep 7 2016, 01:06.
Updating Kokkos lib
1ad033ec0c71
·stamoor on Sep 7 2016, 01:02.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15554 f3b2605a-c512-4ea7…
f67a9722eaf7
·sjplimp on Sep 7 2016, 01:01.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15553 f3b2605a-c512-4ea7…
06bac161ae24
·sjplimp on Sep 7 2016, 00:58.
GH changes to doc pages
5277242cfeed
·sjplimp on Sep 7 2016, 00:56.
Reverting optimizations that hurt performance on some compilers
83f139642eb6
·stamoor on Sep 7 2016, 00:09.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15549 f3b2605a-c512-4ea7…
5568320bd6df
·sjplimp on Sep 7 2016, 00:05.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15548 f3b2605a-c512-4ea7…
74d0bc4df6f6
·sjplimp on Sep 7 2016, 00:05.

Sep 6 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15547 f3b2605a-c512-4ea7…
56945a56aabe
·sjplimp on Sep 6 2016, 23:55.
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps…
5b6992a9bf34
·Axel Kohlmeyer on Sep 6 2016, 23:04.
Merge branch 'merge-pull-170' into lammps-icms
0569c3880975
·Axel Kohlmeyer on Sep 6 2016, 22:52.
Merge branch 'lammps-icms' of https://github.com/efremdan1/lammps into merge…
9625b99ba7a0
·Axel Kohlmeyer on Sep 6 2016, 22:12.
Made documentation and code of last commit more legible
1ce11d2227f0
·Efrem Braun on Sep 6 2016, 21:23.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15545 f3b2605a-c512-4ea7…
f9c106897f9b
·sjplimp on Sep 6 2016, 18:53.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15544 f3b2605a-c512-4ea7…
626ae8d85cb9
·sjplimp on Sep 6 2016, 18:52.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15543 f3b2605a-c512-4ea7…
4282107e5d91
·sjplimp on Sep 6 2016, 18:39.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15541 f3b2605a-c512-4ea7…
1e11d2d923f4
·sjplimp on Sep 6 2016, 18:38.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15540 f3b2605a-c512-4ea7…
c21cf0364fc7
·sjplimp on Sep 6 2016, 18:33.
Fixing bug in Kokkos ReaxFF
688b1f1efc46
·stamoor on Sep 6 2016, 16:06.
update fix ave/histo in compute rdf example
e1437e3451a9
·Axel Kohlmeyer on Sep 6 2016, 13:02.
Merge branch 'merge-pull-169' into lammps-icms
fb6c2b60f942
·Axel Kohlmeyer on Sep 6 2016, 02:38.
Merge branch 'correct_2af907a' of https://github.com/timattox/lammps_USER-DPD…
56b5cd48da29
·Axel Kohlmeyer on Sep 6 2016, 02:38.
update colvars library to version 2016-09-03
4181f5ac9d72
·Axel Kohlmeyer on Sep 6 2016, 02:37.

Sep 5 2016

added in option to compute_bond_local to calculate bond velocities and kinetic…
245c70e91686
·Efrem Braun on Sep 5 2016, 23:42.
Fix a bug introduced in commit 2af907a. Thanks to efremdan1 for finding it.
76e063887acf
·Tim Mattox on Sep 5 2016, 23:27.

Sep 3 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
83986c9d1aec
·Axel Kohlmeyer on Sep 3 2016, 13:19.
Fixing bugs in per-atom
fc80281fd990
·stamoor on Sep 3 2016, 00:45.

Sep 2 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
222e9de4c889
·Axel Kohlmeyer on Sep 2 2016, 15:02.

Sep 1 2016

Adding Kokkos version of PPPM
519a3ee242d4
·stamoor on Sep 1 2016, 23:45.
Adding Kokkos version of PPPM
a4914bc9d80d
·stamoor on Sep 1 2016, 23:01.
Adding Kokkos version of PPPM
b4785cd03877
·stamoor on Sep 1 2016, 22:53.
simplify phonon code some more
1c54dc77ea6c
·Axel Kohlmeyer on Sep 1 2016, 12:46.
simplify code
35759133792a
·Axel Kohlmeyer on Sep 1 2016, 12:40.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
214494477854
·Axel Kohlmeyer on Sep 1 2016, 12:24.
chunk doc pages
3769f9077f4a
·sjplimp on Sep 1 2016, 03:58.
removing searchindex.js
159d722cc2e7
·sjplimp on Sep 1 2016, 03:55.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15532 f3b2605a-c512-4ea7…
f94bbc0de05e
·sjplimp on Sep 1 2016, 00:21.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15531 f3b2605a-c512-4ea7…
fab2f01a5844
·sjplimp on Sep 1 2016, 00:20.

Aug 31 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15530 f3b2605a-c512-4ea7…
ae458497bfd3
·sjplimp on Aug 31 2016, 23:11.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15529 f3b2605a-c512-4ea7…
bcb2e6dd380c
·sjplimp on Aug 31 2016, 23:10.
sync with Git
93c6c26b8396
·sjplimp on Aug 31 2016, 23:08.
small bug fixes
083ff54c0c51
·sjplimp on Aug 31 2016, 22:26.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15526 f3b2605a-c512-4ea7…
e3d0a322729e
·sjplimp on Aug 31 2016, 22:10.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15525 f3b2605a-c512-4ea7…
8f6439843d6b
·sjplimp on Aug 31 2016, 21:25.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15524 f3b2605a-c512-4ea7…
9d8027c90008
·sjplimp on Aug 31 2016, 21:25.
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps…
a236af80eab5
·Axel Kohlmeyer on Aug 31 2016, 12:33.
restore pointer NULLifying for fix balance
35c23a19612c
·Axel Kohlmeyer on Aug 31 2016, 12:33.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
ccb3c31b0e2a
·Axel Kohlmeyer on Aug 31 2016, 12:32.
Fixing Kokkos memory issue
76acb8caf15f
·stamoor on Aug 31 2016, 01:18.

Aug 30 2016

change angular velocity computation for groups/chunks to handle (near) zero…
2af907a10d94
·Axel Kohlmeyer on Aug 30 2016, 22:47.
fix typo in comments
7875009218a7
·Axel Kohlmeyer on Aug 30 2016, 22:46.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15522 f3b2605a-c512-4ea7…
ba444a4c6bff
·sjplimp on Aug 30 2016, 21:33.
Removing aggressive_vectorization flag due to safety issue
dbaaf4dbbdb6
·stamoor on Aug 30 2016, 19:52.
adjust makefiles in lib tree, so they don't return an error exit code on "make…
4117218ca3f5
·Axel Kohlmeyer on Aug 30 2016, 17:40.
Merge branch 'merge-pull-166' into lammps-icms
617e88162625
·Axel Kohlmeyer on Aug 30 2016, 13:08.
must not initialize base class members
fd3da81ee60c
·Axel Kohlmeyer on Aug 30 2016, 13:07.
avoid NaNs in MEAM
ae31f9f4edd7
·Axel Kohlmeyer on Aug 30 2016, 12:56.
Merge branch 'lammps-icms' of https://github.com/efremdan1/lammps into merge…
4dcd24d86741
·Axel Kohlmeyer on Aug 30 2016, 12:26.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
c89cdb1adc4a
·Axel Kohlmeyer on Aug 30 2016, 12:24.
sync with Git
958e3e6a80e7
·sjplimp on Aug 30 2016, 01:49.
sync with Git
2993aec312a7
·sjplimp on Aug 30 2016, 00:52.

Aug 29 2016

Use MPI_Allreduce values instead of each processor's values
f30232b41ed2
·Efrem Braun on Aug 29 2016, 18:59.
Merge branch 'merge-pull-163' into lammps-icms
c2508b456747
·Axel Kohlmeyer on Aug 29 2016, 04:28.
use correct order when initializing arrays
dec122780c76
·Axel Kohlmeyer on Aug 29 2016, 04:21.
Merge branch 'initialize_pointers' of https://github.com/andeplane/lammps into…
bb234349ec86
·Axel Kohlmeyer on Aug 29 2016, 04:16.

Aug 28 2016

Needed to add some ugly hack in order to handle non-ASCII characters in both…
6a199236de91
·Axel Kohlmeyer on Aug 28 2016, 22:49.
fix off-by one bug when looking for bonds.
24392261e37f
·Axel Kohlmeyer on Aug 28 2016, 20:21.
add more comments, use correct PR submitter, some cleanup
afd94e2d3bcb
·Axel Kohlmeyer on Aug 28 2016, 12:43.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
dd3b0bfffd0e
·Axel Kohlmeyer on Aug 28 2016, 12:42.

Historylammm-master-deprecatedf99296e7488e655d49083d2…

Sep 12 2016

Sep 11 2016

Sep 10 2016

Sep 9 2016

Sep 8 2016

Sep 7 2016

Sep 6 2016

Sep 5 2016

Sep 3 2016

Sep 2 2016

Sep 1 2016

Aug 31 2016

Aug 30 2016

Aug 29 2016

Aug 28 2016

History
lammm-master-deprecatedf99296e7488e655d49083d2…