Diffusion lammps (master) History

History
masterc71ffcfcc0e695cd150e255…

Aug 25 2016

fix typo in compute omega/chunk usage example
c71ffcfcc0e6
·Axel Kohlmeyer on Aug 25 2016, 05:30.
fix bug in reserving sufficient space for special atoms
224c43709519
·Axel Kohlmeyer on Aug 25 2016, 05:30.
silence warnings about order of pointers in the initializer
d71565b77bb3
·Axel Kohlmeyer on Aug 25 2016, 05:28.
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps…
4b0bef97187c
·Axel Kohlmeyer on Aug 25 2016, 05:18.
Merge branch 'merge-pull-158' into lammps-icms
24ba7a646ab1
·Axel Kohlmeyer on Aug 25 2016, 05:16.
fix memory leak in compute omega/chunk
e8d034250370
·Axel Kohlmeyer on Aug 25 2016, 05:12.
Merge branch 'merge-pull-140' into lammps-icms
998fa338f1cb
·Axel Kohlmeyer on Aug 25 2016, 00:15.

Aug 24 2016

simplify fix bond/create code a little more
be732e60989f
·Axel Kohlmeyer on Aug 24 2016, 23:06.
merged, small bugs fixed
c3ddb9eae91c
·aaramoon on Aug 24 2016, 17:07.
Fixed initialization of arrays in computes
5d993cfe7438
·Anders Hafreager on Aug 24 2016, 17:06.
Fixed initialization of arrays in computes
4e27bb8fdbb4
·Anders Hafreager on Aug 24 2016, 16:50.
Merge branch 'akohlmey-merge-pull-140' into fix_bond_create_update
0d79f840acf2
·aaramoon on Aug 24 2016, 16:48.
Merge branch 'merge-pull-140' of https://github.com/akohlmey/lammps into…
ceb4ba09196e
·aaramoon on Aug 24 2016, 16:44.
Fixed initialization of arrays in computes
5392cfa2d92f
·Anders Hafreager on Aug 24 2016, 16:38.
Fixed initialization of arrays in computes
6bdbb21eb7b7
·Anders Hafreager on Aug 24 2016, 16:24.
Fixed initialization of arrays in computes
8c674019a5b8
·Anders Hafreager on Aug 24 2016, 16:16.
Fixed initialization of arrays in computes
0ef26d0ca003
·Anders Hafreager on Aug 24 2016, 16:06.
Fixed initialization of arrays in computes
3830b3c810c1
·Anders Hafreager on Aug 24 2016, 16:03.
Fixed initialization of arrays in computes
a57436037257
·Anders Hafreager on Aug 24 2016, 15:57.
memory leak fixed
958293f640a4
·aaramoon on Aug 24 2016, 15:19.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
57fb84393a7a
·Axel Kohlmeyer on Aug 24 2016, 13:49.
significant refactoring of argument parsing and checking in fix bond/create
93b8d00a5946
·Axel Kohlmeyer on Aug 24 2016, 02:24.
Merge pull request #1 from akohlmey/merge-pull-140
6621d0239b12
·aminaramoon / GitHub on Aug 24 2016, 02:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15493 f3b2605a-c512-4ea7…
647ffab74fc7
·sjplimp on Aug 24 2016, 00:45.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15492 f3b2605a-c512-4ea7…
662335db13fd
·sjplimp on Aug 24 2016, 00:44.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15491 f3b2605a-c512-4ea7…
1e1f68c30d4b
·sjplimp on Aug 24 2016, 00:41.
remove xxxdynflag. we will check on pointers being valid instead.
8465b417f6b9
·Axel Kohlmeyer on Aug 24 2016, 00:33.
refactoring of TypeDetector class
f4a89d56fcf9
·Axel Kohlmeyer on Aug 24 2016, 00:32.
add new test stringstyle() for identify variable styles that return stored…
bc0864e2d3be
·Axel Kohlmeyer on Aug 24 2016, 00:25.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15490 f3b2605a-c512-4ea7…
7646321bfb74
·sjplimp on Aug 24 2016, 00:21.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15489 f3b2605a-c512-4ea7…
7bf1d9b40fe1
·sjplimp on Aug 24 2016, 00:17.

Aug 23 2016

various small cleanup steps to dynamic type selection for…
bddb31ea43d0
·Axel Kohlmeyer on Aug 23 2016, 22:29.
Merge branch 'fix_bond_create_update' of https://github.com/aminaramoon/lammps…
62eeed768bde
·Axel Kohlmeyer on Aug 23 2016, 21:47.
memory leak resolved
49597fa96025
·aaramoon on Aug 23 2016, 21:32.
silence compiler warning
bd258d676807
·Axel Kohlmeyer on Aug 23 2016, 21:28.
Merge branch 'merge-pull-153' into lammps-icms
75929ee01b7c
·Axel Kohlmeyer on Aug 23 2016, 19:24.
correct include files format and add missing string.h
9f1759481b3c
·Axel Kohlmeyer on Aug 23 2016, 19:24.
Merge branch 'add-fix-gaussFlow' of https://github.com/sstrong99/lammps into…
d08e79702603
·Axel Kohlmeyer on Aug 23 2016, 19:18.
revised fix_flow_gauss
c1a6d2ec30dc
·Steven Strong on Aug 23 2016, 18:23.
revised fix_flow_gauss
6c927a419da4
·Steven Strong on Aug 23 2016, 18:11.
revised fix_flow_gauss
690158939564
·Steven Strong on Aug 23 2016, 18:10.
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.

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.

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.

Historymasterc71ffcfcc0e695cd150e255…

Aug 25 2016

Aug 24 2016

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

History
masterc71ffcfcc0e695cd150e255…