Diffusion lammps (master) History

lammps/src
master13bbbd83a65cd8b84a662b3…

Oct 19 2017

state at discussion with daniele
13bbbd83a65c
·branch: runner
·junge on Oct 19 2017, 09:49.

Oct 16 2017

added the example input and fixed user runner so it compiles
d0c5303a7652
·junge on Oct 16 2017, 16:48.

Oct 14 2017

small edits to the comments on RuNNer
8803a35705be
·junge on Oct 14 2017, 12:10.

Oct 3 2017

Comments on RuNNer potential for Bill
a8b43a6b3ca0
·junge on Oct 3 2017, 12:06.
final state cneuronet
13bc8ff59733
·junge on Oct 3 2017, 09:56.

Nov 25 2016

starting to converge
4f65214374a5
·junge on Nov 25 2016, 00:59.

Nov 24 2016

in debugging mat-vec acceleration
54b3c132547e
·junge on Nov 24 2016, 18:16.
Functional and robust, but slow
da035f544113
·junge on Nov 24 2016, 16:34.
report mostly done
f8f387e54aa4
·junge on Nov 24 2016, 01:04.

Nov 23 2016

report taking shape
7be4149876e5
·junge on Nov 23 2016, 18:29.

Nov 22 2016

First time functional looking
dc8a7e4273f7
·junge on Nov 22 2016, 23:26.
Forces correct! just need to correct ghosts now
c2e6ebe10955
·junge on Nov 22 2016, 00:51.

Nov 21 2016

slightly messed up state
3c030b5fdba0
·junge on Nov 21 2016, 18:16.

Nov 18 2016

unfunctional forces
ba6bee2443ea
·junge on Nov 18 2016, 16:38.
Energy computation correct, improved weigh_nei iterator
f9a4fb669e70
·junge on Nov 18 2016, 09:26.

Nov 16 2016

theoretically feature complete, compiles, results wrong
53ad0862fd34
·junge on Nov 16 2016, 16:53.

Nov 15 2016

still not functional
c6c331704fc8
·junge on Nov 15 2016, 18:09.

Nov 13 2016

still not functional
49804d97059f
·junge on Nov 13 2016, 23:24.
intermediate and unfunctional
3526537eb83f
·junge on Nov 13 2016, 17:07.

Nov 3 2016

Fixed pointless re-allocations
a96d5dcf7eed
·junge on Nov 3 2016, 17:57.
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.

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lammps/src
master13bbbd83a65cd8b84a662b3…