Diffusion lammps (runner) History

lammps/src
runner

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.

lammps/srcrunner

Oct 19 2017

Oct 16 2017

Oct 14 2017

Oct 3 2017

Nov 25 2016

Nov 24 2016

Nov 23 2016

Nov 22 2016

Nov 21 2016

Nov 18 2016

Nov 16 2016

Nov 15 2016

Nov 13 2016

Nov 3 2016

Oct 28 2016

Oct 27 2016

Oct 26 2016

Oct 24 2016

Oct 6 2016

Sep 23 2016

Sep 22 2016

Sep 21 2016

Sep 20 2016

Sep 19 2016

Sep 18 2016

Sep 17 2016

Sep 16 2016

Sep 15 2016

Sep 14 2016

Sep 13 2016

Sep 12 2016

Sep 11 2016

Sep 10 2016

Sep 9 2016

Sep 8 2016

Sep 7 2016

lammps/src
runner