Diffusion lammps (lammm-master) History

History
lammm-masterd3239a3bdc65003c9ca3272…

Aug 23 2016

Fixing Kokkos output for number of OpenMP threads
d007faca515f
·stamoor on Aug 23 2016, 18:07.
revised fix_flow_gauss
36bc96ea6112
·Steven Strong on Aug 23 2016, 17:54.
revised fix_flow_gauss
5a5a10c75ff5
·Steven Strong on Aug 23 2016, 17:46.
Fixing bug on Macs
89fc866ba7a4
·stamoor on Aug 23 2016, 17:45.
revised fix_flow_gauss
06996d7782d9
·Steven Strong on Aug 23 2016, 17:38.
revised fix_flow_gauss
2e7404c96c42
·Steven Strong on Aug 23 2016, 17:38.
revised fix_flow_gauss
3309e9d3baf9
·Steven Strong on Aug 23 2016, 17:33.
doc revisited
5798ba9e57e1
·aaramoon on Aug 23 2016, 16:59.
enum added in type detector
a2e882daa290
·aaramoon on Aug 23 2016, 16:52.
correction made
d1ba974fa8ee
·aaramoon on Aug 23 2016, 16:50.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
c90f3a800fba
·Axel Kohlmeyer on Aug 23 2016, 13:19.
update colvars library to version 2016-08-19
c67326be6d93
·Axel Kohlmeyer on Aug 23 2016, 11:53.
minor cleanup and compiler warning silencing
29ae1bbca86a
·Axel Kohlmeyer on Aug 23 2016, 04:35.
Merge branch 'initialize_pointers' of https://github.com/andeplane/lammps into…
bbf1dcd9db24
·Axel Kohlmeyer on Aug 23 2016, 04:23.
fixed integer division problem in python code snippet
55fe1f6b29cc
·athomps on Aug 23 2016, 00:35.

Aug 22 2016

Added fix_gaussflow
95755ba8b2e9
·Steven Strong on Aug 22 2016, 23:47.
restore accidentally deleted error message.
f83f88d736d7
·Axel Kohlmeyer on Aug 22 2016, 22:28.
Removed if tests in destructor. Also NULLing pointers in destructors
68c4a8c2f1cf
·Anders Hafreager on Aug 22 2016, 12:42.
Initialize pointers to zero before anything else in fix_ave_chunk.cpp
ae2bfec83d97
·Anders Hafreager on Aug 22 2016, 10:13.
Added curly brackets and spaces for better code readability
97ffbb68fd89
·Anders Hafreager on Aug 22 2016, 07:55.
Fixed so tabulated pair_vashishta uses same pair_modify command style as other…
001c559a261b
·Anders Hafreager on Aug 22 2016, 07:51.

Aug 21 2016

correct bug in tracking atom->nlocal vs. atom->nmax when allocating pbc…
45a2dd36d0f0
·Axel Kohlmeyer on Aug 21 2016, 17:18.
fix bug in recent dump changes for -DLAMMPS_BIGBIG
a50793687861
·Axel Kohlmeyer on Aug 21 2016, 17:17.
Merge branch 'valgrind_errors' of https://github.com/rbberger/lammps into merge…
2dd61ffedae2
·Axel Kohlmeyer on Aug 21 2016, 17:02.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
ebbed707c6cf
·Axel Kohlmeyer on Aug 21 2016, 17:00.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15484 f3b2605a-c512-4ea7…
2fff78a78eb2
·sjplimp on Aug 21 2016, 00:43.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15483 f3b2605a-c512-4ea7…
d4891754c862
·sjplimp on Aug 21 2016, 00:42.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15482 f3b2605a-c512-4ea7…
ccf8cf20b378
·sjplimp on Aug 21 2016, 00:42.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15481 f3b2605a-c512-4ea7…
6ccf4b452592
·sjplimp on Aug 21 2016, 00:41.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15480 f3b2605a-c512-4ea7…
bfba361f65f2
·sjplimp on Aug 21 2016, 00:22.

Aug 17 2016

fix_bond_create_updated
180776e4f702
·aaramoon on Aug 17 2016, 16:12.
fix indexing bugs in accessing compute and fix labels in fix ave/histo
579c52771813
·Axel Kohlmeyer on Aug 17 2016, 05:54.
Remembering to clean up memory with new arrays in vashishta.
a27c2759b488
·Anders Hafreager on Aug 17 2016, 05:29.
Added 3-body neighbor list building for faster short range 3 body forces.
233a1c3e84a3
·Anders Hafreager on Aug 17 2016, 05:28.
Added tabulated version of vashishta potential
08228bd62d12
·Anders Hafreager on Aug 17 2016, 04:53.

Aug 16 2016

Remove memory leak and unnecessary allocation
c998f7b81fb7
·Richard Berger on Aug 16 2016, 04:51.
Add missing initialization
054256cf0a85
·Richard Berger on Aug 16 2016, 04:14.

Aug 15 2016

thread timing summare needs to be marked as preformatted
b745636a6760
·Axel Kohlmeyer on Aug 15 2016, 04:01.

Aug 14 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
27d36f3f145b
·Axel Kohlmeyer on Aug 14 2016, 12:15.

Aug 13 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15479 f3b2605a-c512-4ea7…
b1829c107cd0
·sjplimp on Aug 13 2016, 17:03.
correct small (but harmless) logic error.
ac6f4f8a5672
·Axel Kohlmeyer on Aug 13 2016, 16:53.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15475 f3b2605a-c512-4ea7…
832f6a9f1125
·sjplimp on Aug 13 2016, 16:52.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15474 f3b2605a-c512-4ea7…
650359087584
·sjplimp on Aug 13 2016, 16:51.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15473 f3b2605a-c512-4ea7…
2c9eef57d06a
·sjplimp on Aug 13 2016, 16:49.
update colvars to version 2016-08-10
eba3ad9abb37
·Axel Kohlmeyer on Aug 13 2016, 13:24.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
e338a2f38619
·Axel Kohlmeyer on Aug 13 2016, 12:54.
silence warnings about cases, that cannot happen
60bf26bad9c6
·Axel Kohlmeyer on Aug 13 2016, 07:59.
fix bug found by coverity scan
63b41cb1390a
·Axel Kohlmeyer on Aug 13 2016, 07:58.

Aug 12 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15471 f3b2605a-c512-4ea7…
c03252f08da0
·sjplimp on Aug 12 2016, 16:34.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15470 f3b2605a-c512-4ea7…
ff933712b73f
·sjplimp on Aug 12 2016, 16:33.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15469 f3b2605a-c512-4ea7…
112c98159b1c
·sjplimp on Aug 12 2016, 15:49.
adapt input to no longer fail with recent thermo changes
20e0ae364554
·Axel Kohlmeyer on Aug 12 2016, 00:14.

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.
add run 0 to USER-TALLY examples to enforce shake constraints on step 0
433741564d16
·Axel Kohlmeyer on Aug 11 2016, 02:25.

Aug 10 2016

Merge branch 'merge-pull-134' into lammps-icms
ea4655d5e565
·Axel Kohlmeyer on Aug 10 2016, 21:52.
Merge branch 'python_interface_enhancements' of https://github.
7abc52d4cfc2
·Axel Kohlmeyer on Aug 10 2016, 21:50.
Add utility function to IPyLammps for embedding videos
57d7a4a6ad5f
·Richard Berger on Aug 10 2016, 20:35.
Add verbose option in PyLammps methods
054b1cedb06d
·Richard Berger on Aug 10 2016, 20:31.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15468 f3b2605a-c512-4ea7…
639ea6c39647
·sjplimp on Aug 10 2016, 16:59.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15467 f3b2605a-c512-4ea7…
b3364ae94333
·sjplimp on Aug 10 2016, 16:46.
update colvars to another set of changes from the upstream repo
cb816f8cba63
·Axel Kohlmeyer on Aug 10 2016, 15:35.
update colvars makefile dependencies
df99a85930a8
·Axel Kohlmeyer on Aug 10 2016, 15:13.
suppress compiler warning
6f227e194e1f
·Axel Kohlmeyer on Aug 10 2016, 15:12.
update colvars to version 2016-08-10
f2ddf828e485
·Axel Kohlmeyer on Aug 10 2016, 15:03.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
aef16fed2a27
·Axel Kohlmeyer on Aug 10 2016, 13:26.
builtins module doesn't seem to exist in some older python 2.x installations.
3eba86e650f2
·Axel Kohlmeyer on Aug 10 2016, 02:57.
Merge branch 'merge-pull-133' into lammps-icms
791e56039cd7
·Axel Kohlmeyer on Aug 10 2016, 01:40.
Merge branch 'python_interface_enhancements' of https://github.
77ce967888b5
·Axel Kohlmeyer on Aug 10 2016, 01:36.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15466 f3b2605a-c512-4ea7…
3349f7e14366
·sjplimp on Aug 10 2016, 01:25.
python2/3 portability changes suggested by futurize -1
0ab96350f088
·Axel Kohlmeyer on Aug 10 2016, 00:36.

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.
apply changes suggested by futurize -1 -2 for improved python 2/3 compatibility
ae3f4173c0b4
·Axel Kohlmeyer on Aug 9 2016, 22:04.
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 branch 'balance-doc-fix' of https://github.com/ibethune/lammps into merge…
e55875a5a485
·Axel Kohlmeyer on Aug 9 2016, 15:25.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
96e415ad8af4
·Axel Kohlmeyer on Aug 9 2016, 13:01.
Allow setting the position of atoms
39b643a94bf6
·Richard Berger on Aug 9 2016, 10:11.
Return 2D vectors in 2D cases
0a75617f4d9a
·Richard Berger on Aug 9 2016, 10:11.
Fix resource leak
c17e700e866e
·Richard Berger on Aug 9 2016, 10:08.

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.
Fix typo
3b8ecd5c0634
·Iain Bethune on Aug 8 2016, 15:55.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15461 f3b2605a-c512-4ea7…
563e06997104
·sjplimp on Aug 8 2016, 15:50.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15460 f3b2605a-c512-4ea7…
17e8e9a9c98d
·sjplimp on Aug 8 2016, 15:48.
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

update colvars library to version 2016-08-05
459db2eb6b7b
·Axel Kohlmeyer on Aug 7 2016, 15:54.
plug small memory leak
93554fac5e3e
·Axel Kohlmeyer on Aug 7 2016, 05:43.
update documentation for refactored load-balancing
7abc061bf7b4
·Axel Kohlmeyer on Aug 7 2016, 05:31.
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.

Historylammm-masterd3239a3bdc65003c9ca3272…

Aug 23 2016

Aug 22 2016

Aug 21 2016

Aug 17 2016

Aug 16 2016

Aug 15 2016

Aug 14 2016

Aug 13 2016

Aug 12 2016

Aug 11 2016

Aug 10 2016

Aug 9 2016

Aug 8 2016

Aug 7 2016

Aug 6 2016

History
lammm-masterd3239a3bdc65003c9ca3272…