Diffusion lammps (lammm-master-deprecated) History

History
lammm-master-deprecatede9c79e2ccc415b096130994…

Nov 3 2016

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

Oct 28 2016

Added reference output, to be checked after modifs
f5a9a0b3a196
·junge on Oct 28 2016, 13:45.
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 23 2016

Merge branch 'master' into lammm-master
2f9df80ebe0d
·junge on Oct 23 2016, 15:18.
cleanup
d598c275dba1
·junge on Oct 23 2016, 15:15.

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@15632 f3b2605a-c512-4ea7…
31e41707e0f9
·sjplimp on Sep 22 2016, 17:46.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15631 f3b2605a-c512-4ea7…
32cec47ffb36
·sjplimp on Sep 22 2016, 17:45.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15630 f3b2605a-c512-4ea7…
c22df8db570d
·sjplimp on Sep 22 2016, 16:05.
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@15629 f3b2605a-c512-4ea7…
d0bbf3fb9785
·sjplimp on Sep 22 2016, 04:22.
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@15626 f3b2605a-c512-4ea7…
6dd4480482cf
·sjplimp on Sep 22 2016, 00:31.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15625 f3b2605a-c512-4ea7…
26e16ed9681d
·sjplimp on Sep 22 2016, 00:31.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15624 f3b2605a-c512-4ea7…
ca5ad04b019d
·sjplimp on Sep 22 2016, 00:15.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15623 f3b2605a-c512-4ea7…
0329aaaf7228
·sjplimp on Sep 22 2016, 00:14.

Sep 21 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15622 f3b2605a-c512-4ea7…
fc434b36b308
·sjplimp on Sep 21 2016, 23:29.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15621 f3b2605a-c512-4ea7…
a1364adce1bb
·sjplimp on Sep 21 2016, 23:26.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15620 f3b2605a-c512-4ea7…
c382759406cd
·sjplimp on Sep 21 2016, 23:25.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15619 f3b2605a-c512-4ea7…
e7fb82a645bc
·sjplimp on Sep 21 2016, 23:22.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15618 f3b2605a-c512-4ea7…
03c5ce601bab
·sjplimp on Sep 21 2016, 23:22.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15617 f3b2605a-c512-4ea7…
d7c6f57fe4d8
·sjplimp on Sep 21 2016, 22:50.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15616 f3b2605a-c512-4ea7…
0bcd90195d55
·sjplimp on Sep 21 2016, 22:38.
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.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15613 f3b2605a-c512-4ea7…
f8c8434c44d4
·sjplimp on Sep 21 2016, 00:39.

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@15610 f3b2605a-c512-4ea7…
fe73c3e4e31b
·sjplimp on Sep 20 2016, 19:25.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15608 f3b2605a-c512-4ea7…
8944d48bd117
·sjplimp on Sep 20 2016, 18:36.
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@15604 f3b2605a-c512-4ea7…
ce3676677ef2
·sjplimp on Sep 20 2016, 18:21.
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.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15601 f3b2605a-c512-4ea7…
4f941abdfd2a
·sjplimp on Sep 20 2016, 18:19.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15600 f3b2605a-c512-4ea7…
af4a42345fcc
·sjplimp on Sep 20 2016, 18:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15599 f3b2605a-c512-4ea7…
df0ed58bbdcc
·sjplimp on Sep 20 2016, 18:12.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15598 f3b2605a-c512-4ea7…
8b80d0cf9a8f
·sjplimp on Sep 20 2016, 18:09.
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.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15591 f3b2605a-c512-4ea7…
ed532358ad99
·sjplimp on Sep 16 2016, 18:29.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15590 f3b2605a-c512-4ea7…
5336ec07357c
·sjplimp on Sep 16 2016, 18:26.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15589 f3b2605a-c512-4ea7…
7d77aea42d30
·sjplimp on Sep 16 2016, 18:24.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15588 f3b2605a-c512-4ea7…
6fd60f50ad7d
·sjplimp on Sep 16 2016, 18:20.
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@15583 f3b2605a-c512-4ea7…
54b2f3c970d6
·sjplimp on Sep 15 2016, 23:02.
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.
corrections to the fix bond/create docs
429d56e3a380
·Axel Kohlmeyer on Sep 15 2016, 15:23.
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.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15577 f3b2605a-c512-4ea7…
b29782d5ab51
·sjplimp on Sep 14 2016, 17:33.
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@15573 f3b2605a-c512-4ea7…
206f4e18a64e
·sjplimp on Sep 14 2016, 01:06.
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@15571 f3b2605a-c512-4ea7…
9d0e85392555
·sjplimp on Sep 14 2016, 00:58.
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@15568 f3b2605a-c512-4ea7…
342421babb28
·sjplimp on Sep 13 2016, 22:43.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15567 f3b2605a-c512-4ea7…
423052134b98
·sjplimp on Sep 13 2016, 22:43.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15566 f3b2605a-c512-4ea7…
fd5363fb6e38
·sjplimp on Sep 13 2016, 22:42.
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.
Merge branch 'lammps-icms' of https://github.com/efremdan1/lammps into lammps…
586702720704
·Axel Kohlmeyer on Sep 12 2016, 15:46.
Moved test for ghost atom velocities to the ::init() method
38356949ba42
·Efrem Braun on Sep 12 2016, 15:30.
Merge branch 'merge-pull-177' into lammps-icms
bb029f9a438c
·Axel Kohlmeyer on Sep 12 2016, 15:21.
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.
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.

Historylammm-master-deprecatede9c79e2ccc415b096130994…

Nov 3 2016

Oct 28 2016

Oct 27 2016

Oct 26 2016

Oct 24 2016

Oct 23 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

History
lammm-master-deprecatede9c79e2ccc415b096130994…