Diffusion lammps (lammm-master-deprecated) History

lammps/src
lammm-master-deprecatede9c79e2ccc415b096130994…

Nov 3 2016

Fixed handling of periodic ghost atoms
e9c79e2ccc41
·junge on Nov 3 2016, 15:45.

Oct 28 2016

Verified, yields identical results to pmd
54e59b9c658c
·junge on Oct 28 2016, 13:43.

Oct 27 2016

Runs without memory issues, not tested yet
b5ca9162c1f1
·junge on Oct 27 2016, 16:43.

Oct 26 2016

All module variables are now class members
b8881218030b
·junge on Oct 26 2016, 14:48.
restart read/write added
c40fdd35b65a
·junge on Oct 26 2016, 12:46.
Compiles, untested, no restart
7a23f3894a40
·junge on Oct 26 2016, 12:03.

Oct 24 2016

Now links (except mpi)
8bdd57215fa3
·junge on Oct 24 2016, 11:51.
unfunctional state
dadf60427b97
·junge on Oct 24 2016, 07:26.

Oct 6 2016

Added files for Ryo's neural networks
79922fb24136
·junge on Oct 6 2016, 16:47.

Sep 23 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
e7e5ba4e4688
·branch: lammps-icms
·Axel Kohlmeyer on Sep 23 2016, 12:24.

Sep 22 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15631 f3b2605a-c512-4ea7…
32cec47ffb36
·sjplimp on Sep 22 2016, 17:45.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
fd2ac15c2ead
·Axel Kohlmeyer on Sep 22 2016, 12:48.
fix bug in fix_modify respa reported by steven early strong on lammps-users
e6ac7757a374
·Axel Kohlmeyer on Sep 22 2016, 12:06.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15628 f3b2605a-c512-4ea7…
32872a7b35f0
·sjplimp on Sep 22 2016, 04:22.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15625 f3b2605a-c512-4ea7…
26e16ed9681d
·sjplimp on Sep 22 2016, 00:31.

Sep 21 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15615 f3b2605a-c512-4ea7…
72c5792230bf
·sjplimp on Sep 21 2016, 17:40.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15614 f3b2605a-c512-4ea7…
71f7dde12acb
·sjplimp on Sep 21 2016, 17:26.
restore bugfixes and updates that were lost. flag time dependet. correct use of…
41b945d0514c
·Axel Kohlmeyer on Sep 21 2016, 13:34.
need to add removed fix ti/rs to purge list
6b3c505fbee3
·Axel Kohlmeyer on Sep 21 2016, 13:34.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
d298283b5671
·Axel Kohlmeyer on Sep 21 2016, 13:34.

Sep 20 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15612 f3b2605a-c512-4ea7…
3eee5849565b
·sjplimp on Sep 20 2016, 20:08.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15611 f3b2605a-c512-4ea7…
26b9b955a96f
·sjplimp on Sep 20 2016, 20:04.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15607 f3b2605a-c512-4ea7…
f86bd1fcebcb
·sjplimp on Sep 20 2016, 18:35.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15605 f3b2605a-c512-4ea7…
f1d3637b0387
·sjplimp on Sep 20 2016, 18:26.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15603 f3b2605a-c512-4ea7…
f81f0da7341d
·sjplimp on Sep 20 2016, 18:20.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15602 f3b2605a-c512-4ea7…
ed9f13663bac
·sjplimp on Sep 20 2016, 18:20.
sync with GH
558303072d04
·sjplimp on Sep 20 2016, 16:52.
remove debug code
1dbd52a30cf7
·Axel Kohlmeyer on Sep 20 2016, 15:05.
demote OMP_NUM_THREAD "warning" to "message" in the hope to be less confusing…
7cc79de530b8
·Axel Kohlmeyer on Sep 20 2016, 14:58.
fix argument indexing bug in fix ave/atom
bc11518960b8
·Axel Kohlmeyer on Sep 20 2016, 05:19.

Sep 19 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
34ccbd726601
·Axel Kohlmeyer on Sep 19 2016, 13:10.

Sep 18 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15595 f3b2605a-c512-4ea7…
900c83960e6f
·sjplimp on Sep 18 2016, 02:06.

Sep 17 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
6eca661e4a54
·Axel Kohlmeyer on Sep 17 2016, 13:38.

Sep 16 2016

sync with GH
484122b8b610
·sjplimp on Sep 16 2016, 21:21.
whitespace cleanup
d66493ca13c8
·Axel Kohlmeyer on Sep 16 2016, 16:36.
permissions cleanup
21777f52604f
·Axel Kohlmeyer on Sep 16 2016, 16:33.
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps…
0197738285ae
·Axel Kohlmeyer on Sep 16 2016, 13:05.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
1ba7f726cce2
·Axel Kohlmeyer on Sep 16 2016, 13:05.

Sep 15 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15582 f3b2605a-c512-4ea7…
e14eab610e78
·sjplimp on Sep 15 2016, 23:01.
make certain, that -log() doesn't overflow and assign a suitable maximum number…
e30420fc464f
·Axel Kohlmeyer on Sep 15 2016, 21:33.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15581 f3b2605a-c512-4ea7…
2049fa738045
·sjplimp on Sep 15 2016, 19:18.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15580 f3b2605a-c512-4ea7…
cf33c0e7fba4
·sjplimp on Sep 15 2016, 18:59.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
db1e17197fcf
·Axel Kohlmeyer on Sep 15 2016, 13:25.

Sep 14 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15579 f3b2605a-c512-4ea7…
b23e9f0d548e
·sjplimp on Sep 14 2016, 21:29.
sync with Git
0f6d21acda7b
·sjplimp on Sep 14 2016, 17:27.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
3b4412d782ef
·Axel Kohlmeyer on Sep 14 2016, 15:39.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15572 f3b2605a-c512-4ea7…
b3fa20718f0c
·sjplimp on Sep 14 2016, 01:05.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15570 f3b2605a-c512-4ea7…
babaa839b0c2
·sjplimp on Sep 14 2016, 00:55.

Sep 13 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15569 f3b2605a-c512-4ea7…
9f3118341a30
·sjplimp on Sep 13 2016, 23:00.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15567 f3b2605a-c512-4ea7…
423052134b98
·sjplimp on Sep 13 2016, 22:43.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
a2b4a794d9a2
·Axel Kohlmeyer on Sep 13 2016, 15:53.

Sep 12 2016

Fixing Kokkos bugs
d913f5e09409
·stamoor on Sep 12 2016, 23:09.
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.