Diffusion lammps (lammm-master-deprecated) History

lammps/src
lammm-master-deprecated586702720704fa3cc4caa94…

Sep 12 2016

Moved test for ghost atom velocities to the ::init() method
38356949ba42
·Efrem Braun on Sep 12 2016, 15:30.
Only check for comm_modify vel yes if need be
7d70a5982721
·Efrem Braun on Sep 12 2016, 14:22.
Changed back stxcmp to strcmp
f96ef7c45ec1
·Efrem Braun on Sep 12 2016, 12:58.
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.

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.
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 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.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15557 f3b2605a-c512-4ea7…
bf0c18a0f238
·sjplimp on Sep 7 2016, 01:19.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15554 f3b2605a-c512-4ea7…
f67a9722eaf7
·sjplimp on Sep 7 2016, 01:01.
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@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 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@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.
Fixing bug in Kokkos ReaxFF
688b1f1efc46
·stamoor on Sep 6 2016, 16:06.

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
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.
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.
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@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.
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.
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.
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

fix off-by one bug when looking for bonds.
24392261e37f
·Axel Kohlmeyer on Aug 28 2016, 20:21.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
dd3b0bfffd0e
·Axel Kohlmeyer on Aug 28 2016, 12:42.
optimize twobody term by passing a const reference instead of a pointer
4a7d389f42a4
·Axel Kohlmeyer on Aug 28 2016, 04:52.
updated and slightly refactored tabulation for vashishta pair style
3ca518703c83
·Axel Kohlmeyer on Aug 28 2016, 04:36.
Merge branch 'optimized_vashishta' of https://github.com/andeplane/lammps into…
67ded259f270
·Axel Kohlmeyer on Aug 28 2016, 02:48.
sync with Git
236241b10085
·sjplimp on Aug 28 2016, 01:09.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15513 f3b2605a-c512-4ea7…
0ec104088fe6
·sjplimp on Aug 28 2016, 00:41.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15511 f3b2605a-c512-4ea7…
4f49acf90303
·sjplimp on Aug 28 2016, 00:40.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15509 f3b2605a-c512-4ea7…
18d05e04a206
·sjplimp on Aug 28 2016, 00:37.
new fix flow/gauss command
90e6032f973d
·sjplimp on Aug 28 2016, 00:18.

Aug 27 2016

small cleanup and generalization of fix flow/gauss
e017b3389839
·Axel Kohlmeyer on Aug 27 2016, 23:32.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
442fedb2a5fe
·Axel Kohlmeyer on Aug 27 2016, 16:34.
enforce C or POSIX locale in all shell scripts and turn of enforced global grep…
84d0bed33b56
·Axel Kohlmeyer on Aug 27 2016, 16:34.
fix bugs in the automated python 3 compatibility conversion
b6a677ad7c08
·Axel Kohlmeyer on Aug 27 2016, 00:03.

Aug 26 2016

Added check for undefined hbonds
646d5bb1b9aa
·athomps on Aug 26 2016, 22:03.
Adding Kokkos warning
5348c1c70fe7
·stamoor on Aug 26 2016, 20:37.
update .gitignore for most recent changes
0092be084785
·Axel Kohlmeyer on Aug 26 2016, 20:31.
Adding Kokkos warning
56628fe2b643
·stamoor on Aug 26 2016, 20:17.
Cleaning up code
8a7fecbd9122
·stamoor on Aug 26 2016, 18:32.
Fixing Kokkos memory issue
33661364938f
·stamoor on Aug 26 2016, 17:43.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
1ccda0261e9b
·Axel Kohlmeyer on Aug 26 2016, 12:22.
address issues detected by coverity scan
1825f12c2931
·Axel Kohlmeyer on Aug 26 2016, 07:35.

Aug 25 2016

Fixing compiler warning
bfb01b84e6a6
·stamoor on Aug 25 2016, 18:59.
Fixed initialization of arrays in computes/fixes in MC package
90d22706cccd
·Anders Hafreager on Aug 25 2016, 16:15.
Fixed initialization of arrays in computes/fixes in MANYBODY package
97901d0f7a94
·Anders Hafreager on Aug 25 2016, 15:42.
Fixed initialization of arrays in fixes
a29f660f0bab
·Anders Hafreager on Aug 25 2016, 15:37.
Fixed initialization of arrays in fixes
38ae93fe9386
·Anders Hafreager on Aug 25 2016, 15:33.
Fixed initialization of arrays in fixes
d11b1ed6c343
·Anders Hafreager on Aug 25 2016, 15:27.
Fixed initialization of arrays in fixes
2bd020290ee4
·Anders Hafreager on Aug 25 2016, 15:25.
Fixed initialization of arrays in fixes
5784ea3b5169
·Anders Hafreager on Aug 25 2016, 15:20.
remove vector/array declarating in compute styles that shadow compute.h members
bcb85aed6c27
·Axel Kohlmeyer on Aug 25 2016, 13:03.
Fixed initialization of arrays in fixes
fbccad3ebc08
·Anders Hafreager on Aug 25 2016, 11:53.
Fixed initialization of arrays in fixes
ddc7bf48849e
·Anders Hafreager on Aug 25 2016, 11:45.
Merge branch 'find_with_null' of https://github.com/andeplane/lammps into merge…
6a21d62c3ff9
·Axel Kohlmeyer on Aug 25 2016, 11:37.

lammps/srclammm-master-deprecated586702720704fa3cc4caa94…

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

Aug 27 2016

Aug 26 2016

Aug 25 2016

lammps/src
lammm-master-deprecated586702720704fa3cc4caa94…