Diffusion lammps (master) History

lammps/src
master49597fa96025466971c7190…

Aug 23 2016

memory leak resolved
49597fa96025
·aaramoon on Aug 23 2016, 21:32.
enum added in type detector
a2e882daa290
·aaramoon on Aug 23 2016, 16:52.
correction made
d1ba974fa8ee
·aaramoon on Aug 23 2016, 16:50.

Aug 17 2016

fix_bond_create_updated
180776e4f702
·aaramoon on Aug 17 2016, 16:12.

Aug 11 2016

remove duplicated statement
bc7c97b88231
·Axel Kohlmeyer on Aug 11 2016, 13:30.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
c6ef337b2eb0
·Axel Kohlmeyer on Aug 11 2016, 13:28.
improve the weight assignment algorithm for compute time based balancing
2b052c2a9c8e
·Axel Kohlmeyer on Aug 11 2016, 02:52.

Aug 10 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15468 f3b2605a-c512-4ea7…
639ea6c39647
·sjplimp on Aug 10 2016, 16:59.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
aef16fed2a27
·Axel Kohlmeyer on Aug 10 2016, 13:26.

Aug 9 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15465 f3b2605a-c512-4ea7…
de2b6cf6bde1
·sjplimp on Aug 9 2016, 22:45.
perform stage 2 of python2/3 compatibility conversion with futurize
8d2fc6b14f39
·Axel Kohlmeyer on Aug 9 2016, 22:00.
process with futurize -1 to increase its portability.
2495bee1d8b4
·Axel Kohlmeyer on Aug 9 2016, 21:50.
port changes to lj/sf/dipole/sf to lj/sf/dipole/sf/omp
ad652c9b82b0
·Axel Kohlmeyer on Aug 9 2016, 16:30.
change pair_coeff syntax for lj/sf/dipole/sf to be backward compatible and…
0369d79c398a
·Axel Kohlmeyer on Aug 9 2016, 16:28.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15463 f3b2605a-c512-4ea7…
6c8d3ed4e849
·sjplimp on Aug 9 2016, 16:10.
import updated pair lj/sf/dipole/sf files from sam genheden
ae691ab7865b
·Axel Kohlmeyer on Aug 9 2016, 15:33.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
96e415ad8af4
·Axel Kohlmeyer on Aug 9 2016, 13:01.

Aug 8 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15462 f3b2605a-c512-4ea7…
550be1d5129e
·sjplimp on Aug 8 2016, 21:41.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15459 f3b2605a-c512-4ea7…
056ff192c619
·sjplimp on Aug 8 2016, 15:47.

Aug 7 2016

plug small memory leak
93554fac5e3e
·Axel Kohlmeyer on Aug 7 2016, 05:43.
remove upper limit for weigh factor on neighbor list and time weights
797c6dc2dd27
·Axel Kohlmeyer on Aug 7 2016, 04:49.
add new imbalance module store, which allows to store weights in an atom…
5405622f3bda
·Axel Kohlmeyer on Aug 7 2016, 04:48.
convert from using fix property/atom to using fix store
280aef55d2b7
·Axel Kohlmeyer on Aug 7 2016, 01:31.
whitespace cleanup
b3bd35c7beef
·Axel Kohlmeyer on Aug 7 2016, 01:30.

Aug 6 2016

properly handle the case of neighbor lists never been computed before
fcba14a0aa97
·Axel Kohlmeyer on Aug 6 2016, 21:47.
plug small memory leak
c00aa3c600c0
·Axel Kohlmeyer on Aug 6 2016, 21:11.
simplify and correct logic to pass weight to balancer algorithms
529417f86c4d
·Axel Kohlmeyer on Aug 6 2016, 20:40.
correct string hanlding with building custom property label
6a519e5eefb5
·Axel Kohlmeyer on Aug 6 2016, 20:40.
we cannot add a fix while creating a fix. move fix addintion to Fix::init()
4c26534245e2
·Axel Kohlmeyer on Aug 6 2016, 20:39.
rewrote balancing to use per-atom data stored via fix property/atom
1da862b44077
·Axel Kohlmeyer on Aug 6 2016, 19:21.
custom property names should be compatible with string literals
4b3783d18c3d
·Axel Kohlmeyer on Aug 6 2016, 19:20.
Merge branch 'lammps-icms' into balance-refactor
62443e27bc14
·Axel Kohlmeyer on Aug 6 2016, 13:24.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
78b47137ba70
·Axel Kohlmeyer on Aug 6 2016, 13:22.

Aug 5 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15455 f3b2605a-c512-4ea7…
decd072117f3
·sjplimp on Aug 5 2016, 22:58.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15444 f3b2605a-c512-4ea7…
2d694f934e36
·sjplimp on Aug 5 2016, 17:50.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15436 f3b2605a-c512-4ea7…
9a9897cd447f
·sjplimp on Aug 5 2016, 17:07.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
290cbb9b9126
·Axel Kohlmeyer on Aug 5 2016, 12:42.
Merge branch 'lammps-icms' into balance-refactor
cd01e5855d2c
·Axel Kohlmeyer on Aug 5 2016, 04:34.

Aug 4 2016

create/use a ke compute instead of converting from temperature
0f2e7241900b
·Axel Kohlmeyer on Aug 4 2016, 22:36.
remove unused variable
a19ea3ee5e16
·Axel Kohlmeyer on Aug 4 2016, 22:34.
port changes to dump file formatting from upstream to COMPRESS package
f4f8ce57a53e
·Axel Kohlmeyer on Aug 4 2016, 20:16.
fix bug introduced by steve.
73368211c536
·Axel Kohlmeyer on Aug 4 2016, 20:02.
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps…
88062030752a
·Axel Kohlmeyer on Aug 4 2016, 19:43.
delete redundant code and add comment to avoid doing this in the future
ca1050f5875b
·Axel Kohlmeyer on Aug 4 2016, 19:24.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15435 f3b2605a-c512-4ea7…
0bffc1711e3e
·sjplimp on Aug 4 2016, 18:39.
fix optional argument scanning bug
2a90afe7e9a1
·Axel Kohlmeyer on Aug 4 2016, 14:28.
remove unused class member
f884bb2c92ec
·Axel Kohlmeyer on Aug 4 2016, 14:18.
incorporate refactored weighting into fix balance
71ef6fb4d95a
·Axel Kohlmeyer on Aug 4 2016, 14:04.
convert weight array from class member to local pointer to temporary storage
ecbbdc2e7ff0
·Axel Kohlmeyer on Aug 4 2016, 14:03.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
ad0633f7c142
·Axel Kohlmeyer on Aug 4 2016, 12:56.
proof-of-concept implementation for neighbor list based balancing with yet…
d40de42af861
·Axel Kohlmeyer on Aug 4 2016, 08:02.
re-factored balance command now works with group and time weights
3f674e5062aa
·Axel Kohlmeyer on Aug 4 2016, 00:34.

Aug 3 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15431 f3b2605a-c512-4ea7…
a93e6e83ed58
·sjplimp on Aug 3 2016, 21:39.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15429 f3b2605a-c512-4ea7…
1f6518400e83
·sjplimp on Aug 3 2016, 21:31.
complete implementation for group based imbalance class
8ff0085cba09
·Axel Kohlmeyer on Aug 3 2016, 19:43.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15428 f3b2605a-c512-4ea7…
be6c086cb4c1
·sjplimp on Aug 3 2016, 18:29.
port code from serial implementation to /omp version
b3664c217b1e
·Axel Kohlmeyer on Aug 3 2016, 18:28.
apply NEIGHMASK in inner loops
c8072e95bb53
·Axel Kohlmeyer on Aug 3 2016, 18:27.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15426 f3b2605a-c512-4ea7…
38226b808685
·sjplimp on Aug 3 2016, 18:09.
prototype implementation for extensible imbalance scheme
362a26a3def0
·Axel Kohlmeyer on Aug 3 2016, 05:19.
fix subtle 64-bit integer bug in fix print and fix store/state
7faba0408985
·Axel Kohlmeyer on Aug 3 2016, 03:42.

Aug 2 2016

fix elusive uninitialized data bug reported by valgrind
b44492ee05ab
·Axel Kohlmeyer on Aug 2 2016, 22:54.
be a bit more paranoid about initializing data structures
bda51f2bacca
·Axel Kohlmeyer on Aug 2 2016, 22:53.
make it so that dynamic load balancing only uses the timing since the last…
f758a4f4d06f
·Axel Kohlmeyer on Aug 2 2016, 14:09.
minor tweaks and comment fixes
f14e9cee83da
·Axel Kohlmeyer on Aug 2 2016, 13:32.
improve c++-11 compliance. replace variable size stack allocation.
af224028a925
·Axel Kohlmeyer on Aug 2 2016, 12:42.
whitespace cleanup
2e0b9cae2980
·Axel Kohlmeyer on Aug 2 2016, 12:41.
Merge branch 'lammps-icms' into balance-by-time
b635930cfd98
·Axel Kohlmeyer on Aug 2 2016, 12:33.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
cc487af9e494
·Axel Kohlmeyer on Aug 2 2016, 12:20.
disable debug output and include bond cost as well
9ea86965c57a
·Axel Kohlmeyer on Aug 2 2016, 07:24.
implement wall clock based load balancing cost function support
2a57dc6db460
·Axel Kohlmeyer on Aug 2 2016, 07:17.
remove unused function prototype
495ab323d1fd
·Axel Kohlmeyer on Aug 2 2016, 01:03.
implement modified version of balance and fix balance according to steve's…
5a81288329e1
·Axel Kohlmeyer on Aug 2 2016, 00:58.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15422 f3b2605a-c512-4ea7…
7326f8852106
·sjplimp on Aug 2 2016, 00:56.

Aug 1 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15418 f3b2605a-c512-4ea7…
98aee0515239
·sjplimp on Aug 1 2016, 23:30.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15417 f3b2605a-c512-4ea7…
e6c5898e5371
·sjplimp on Aug 1 2016, 23:11.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15416 f3b2605a-c512-4ea7…
a9a8a599d0fd
·sjplimp on Aug 1 2016, 23:01.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15415 f3b2605a-c512-4ea7…
0995ab4b65c3
·sjplimp on Aug 1 2016, 22:55.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15414 f3b2605a-c512-4ea7…
ce5f17428184
·sjplimp on Aug 1 2016, 22:35.
undo changes to Group class
fa856c7657ad
·Axel Kohlmeyer on Aug 1 2016, 21:49.
Merge branch 'weighted_load_balance' of https://github.com/ibethune/lammps into…
aaac40dcb4d8
·Axel Kohlmeyer on Aug 1 2016, 21:46.
more thorough checks on valid numbers when computing box/virial related…
ef2f16a240ae
·Axel Kohlmeyer on Aug 1 2016, 17:52.
remove unused variable
a8f40013b79f
·Axel Kohlmeyer on Aug 1 2016, 13:56.

Jul 31 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
1d17eed48ca5
·Axel Kohlmeyer on Jul 31 2016, 12:54.

Jul 30 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15413 f3b2605a-c512-4ea7…
6ff87be84925
·sjplimp on Jul 30 2016, 23:24.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15403 f3b2605a-c512-4ea7…
22fe3fd17875
·sjplimp on Jul 30 2016, 16:52.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15401 f3b2605a-c512-4ea7…
b5836fa49170
·sjplimp on Jul 30 2016, 16:47.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
94b4702bb1b3
·Axel Kohlmeyer on Jul 30 2016, 13:55.

Jul 29 2016

correctly initialize natoms_original variable in ewald/disp and call qsum_qsq()…
edd6cb1f3e25
·Axel Kohlmeyer on Jul 29 2016, 17:58.
Comments
638fb5c119e8
·Iain Bethune on Jul 29 2016, 17:39.
remove const qualifier that clashes with many MPI versions
326fde5f9fc7
·Axel Kohlmeyer on Jul 29 2016, 17:37.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15396 f3b2605a-c512-4ea7…
2ac26ab8ac39
·sjplimp on Jul 29 2016, 16:35.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15395 f3b2605a-c512-4ea7…
3297fbeb26e9
·sjplimp on Jul 29 2016, 16:34.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15393 f3b2605a-c512-4ea7…
b936d69f127a
·sjplimp on Jul 29 2016, 16:28.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15392 f3b2605a-c512-4ea7…
f486709150d5
·sjplimp on Jul 29 2016, 16:28.
Merge branch 'lammps-icms' of https://github.com/lammps/lammps into…
48cf74f49ee8
·Iain Bethune on Jul 29 2016, 16:05.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
ba0147f747c2
·Axel Kohlmeyer on Jul 29 2016, 12:39.

Jul 28 2016

min style hftn doesn't seem to handle extra DOFs correctly
e00d1baf1e31
·Axel Kohlmeyer on Jul 28 2016, 22:48.
initialize box related global data to zero
a051e0807f61
·Axel Kohlmeyer on Jul 28 2016, 22:10.
convert static const variables to in-class enum
111e47a137d3
·Axel Kohlmeyer on Jul 28 2016, 22:09.

lammps/srcmaster49597fa96025466971c7190…

Aug 23 2016

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Jul 28 2016

lammps/src
master49597fa96025466971c7190…