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Diffusion lammps (master) Graph

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CommitAuthorDetailsCommitted
3080bb534113Axel Kohlmeyer
provide better informative messages when OMP_NUM_THREADS is not set or code was… 
Jul 28 2016
6a953aec85fdAxel Kohlmeyer
must clear sigma and gamma arrays to avoid valgrind errors when using dpd/tstat… 
Jul 28 2016
33b26525a8b4Axel Kohlmeyer
we need to do a full force initialization before write_coeff can work due to… 
Jul 28 2016
9ec0b15640c4Axel Kohlmeyer
processor grid is not initialized until the box is defined. 
Jul 28 2016
056ffc90bd08Axel Kohlmeyer
silence compiler warning 
Jul 28 2016
34d5c29bf50bAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 28 2016
e561aa052909sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15382 f3b2605a-c512-4ea7… 
Jul 28 2016
a01058e7d27fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15381 f3b2605a-c512-4ea7… 
Jul 28 2016
308461125e72sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15379 f3b2605a-c512-4ea7… 
Jul 28 2016
a91dae3f2b81sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15378 f3b2605a-c512-4ea7… 
Jul 28 2016
e8c5280ad9d6athomps
Added axes keyword 
Jul 28 2016
5241c0326e4bathomps
Added axes keyword 
Jul 28 2016
ae255c847bf7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15375 f3b2605a-c512-4ea7… 
Jul 28 2016
2479d8031cc8athomps
Fixed memory leak from rlist 
Jul 27 2016
ac74863ab07fAxel Kohlmeyer
denom_lj is used in some derived classes, so we need to initialize both… 
Jul 27 2016
b72f2cbc323fAxel Kohlmeyer
MPI send buffers should accept pointers to const data 
Jul 27 2016
feff85c3551cAxel Kohlmeyer
fix uninitialized data bug in fix shake 
Jul 27 2016
54e4e7a92772Axel Kohlmeyer
correct use of MPI data types (always those fortran programmers...) 
Jul 27 2016
6b79bbfaf39dstamoor
Fixing Kokkos memory issue 
Jul 27 2016
b09c2a0bf4d2Iain Bethune
Check the correct argument for dipole/dlm 
Jul 27 2016
ef6ff80366a7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15372 f3b2605a-c512-4ea7… 
Jul 27 2016
ee24be38cbc3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15371 f3b2605a-c512-4ea7… 
Jul 27 2016
c1fc5aef12fasjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15370 f3b2605a-c512-4ea7… 
Jul 27 2016
ddd85f006cc8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15369 f3b2605a-c512-4ea7… 
Jul 27 2016
f0d1800734edAxel Kohlmeyer
Merge branch 'merge-pull-124' into lammps-icms 
Jul 27 2016
80ef98f8ffa0Axel Kohlmeyer
Merge branch 'merge-pull-122' into lammps-icms 
Jul 27 2016
671ca115f9d0Axel Kohlmeyer
rename dlm option to dipole/dlm and turn on dipole flag with it as well 
Jul 27 2016
01e12e23c289Axel Kohlmeyer
Merge branch 'dlm' of https://github.com/ibethune/lammps into merge-pull-122 
Jul 27 2016
ef05a24f8773Axel Kohlmeyer
port optimizations from pair style lj/sf/dipole/sf to lj/sf/dipole/sf/omp 
Jul 27 2016
6fd5b9b3ddf8Axel Kohlmeyer
Merge branch 'optimised_pair_lj' of https://github.com/ibethune/lammps into… 
Jul 27 2016
46f034d1a8a4Iain Bethune
Added back in denom_lj variable, which is used by some subclasses in other… 
Jul 27 2016
9b9c3416c6a8Iain Bethune
Doc updates for fix_nh (alongside existing update dipole keyword) 
Jul 27 2016
6e050e243d39Iain Bethune
Add reference 
Jul 27 2016
b99f255eed4fIain Bethune
Update doc for nve/sphere 
Jul 27 2016
9670f5dedf68Iain Bethune
Remove the long_14* files, not relevant for this feature branch 
Jul 27 2016
c3473f7ca805Axel Kohlmeyer
some small tweaks and fixes to fix_n*_sphere*.cpp files 
Jul 26 2016
4a736370efdeAxel Kohlmeyer
Merge branch 'dlm' of https://github.com/ibethune/lammps into merge-pull-122 
Jul 26 2016
fd8794f52a30Iain Bethune
Set up branch with load balancing code from master 
Jul 26 2016
b928f98006d1Iain Bethune
Added optimised pair_lj_* code from master 
Jul 26 2016
73db42104816Iain Bethune
DLM code from master 
Jul 26 2016
0ad5a1775d68Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 26 2016
8c04540e8a48sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15368 f3b2605a-c512-4ea7… 
Jul 25 2016
a6eb7d022792Axel Kohlmeyer
no need to use a cast on atom->ntypes 
Jul 25 2016
0f9c14485a93Axel Kohlmeyer
formatting and comment cleanup in fix_qmmm to be more consistent with LAMMPS 
Jul 25 2016
7ce10e8a9ebeAxel Kohlmeyer
USER-QMMM enhancement from carlo cavazzoni that moves computation from MM to QM… 
Jul 25 2016
44694867075eAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 24 2016
960be2dd72d6Axel Kohlmeyer
remove useless and dead code. 
Jul 23 2016
751786364debsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15367 f3b2605a-c512-4ea7… 
Jul 23 2016
c28a1eb4e028Axel Kohlmeyer
stupid debian bourne shell... 
Jul 23 2016
ab439608bbe6Axel Kohlmeyer
correct unwanted error exit on false branch in test case 
Jul 23 2016
c76672ab86e3Axel Kohlmeyer
remove erroneously added backup files 
Jul 23 2016
01881e6fcc2dAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 23 2016
06761ff09beeAxel Kohlmeyer
re-enable forcing using ccache with a workaround for clang 
Jul 23 2016
08ac3d54dd94sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15364 f3b2605a-c512-4ea7… 
Jul 23 2016
caf9483a0a7csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15362 f3b2605a-c512-4ea7… 
Jul 23 2016
c04c7756318esjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15361 f3b2605a-c512-4ea7… 
Jul 23 2016
7dc6873c513csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15360 f3b2605a-c512-4ea7… 
Jul 23 2016
952a0d1fb776sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15359 f3b2605a-c512-4ea7… 
Jul 23 2016
778f4d338c78sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15358 f3b2605a-c512-4ea7… 
Jul 23 2016
2f936d5e564bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15357 f3b2605a-c512-4ea7… 
Jul 23 2016
87a6c1368f6fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15356 f3b2605a-c512-4ea7… 
Jul 23 2016
cff65b956adcsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15355 f3b2605a-c512-4ea7… 
Jul 23 2016
87bfe1941b6fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15354 f3b2605a-c512-4ea7… 
Jul 23 2016
e519cfb1dccbsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15353 f3b2605a-c512-4ea7… 
Jul 23 2016
5abac962ed66sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15352 f3b2605a-c512-4ea7… 
Jul 23 2016
0659a1fc5a1csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15351 f3b2605a-c512-4ea7… 
Jul 23 2016
ff10357ef205sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15350 f3b2605a-c512-4ea7… 
Jul 23 2016
f9a4b697a49esjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15349 f3b2605a-c512-4ea7… 
Jul 22 2016
0f71c66b6fe5sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15348 f3b2605a-c512-4ea7… 
Jul 22 2016
f7c2fdf33543sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15347 f3b2605a-c512-4ea7… 
Jul 22 2016
137f19ba9fbbsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15346 f3b2605a-c512-4ea7… 
Jul 22 2016
2a030dea7509Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 22 2016
8586d1b92df9Axel Kohlmeyer
give access to (current) simulation time minus offset via lammps_extract_global… 
Jul 22 2016
182425df1593Axel Kohlmeyer
add new API to library interface lammps_get_thermo(). include support in python… 
Jul 22 2016
ae7af38eacfaAxel Kohlmeyer
give access to nbonds, nangles, ndihedral, nimpropers in Atom via… 
Jul 22 2016
955c7862472bAxel Kohlmeyer
correct typo 
Jul 22 2016
efa508d90521sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15345 f3b2605a-c512-4ea7… 
Jul 22 2016
3ceaf974f8e7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15344 f3b2605a-c512-4ea7… 
Jul 22 2016
667983a09d98athomps
Fixed typo 
Jul 21 2016
17a8bd811d09Axel Kohlmeyer
avoid memory leak in case of incorrect input 
Jul 21 2016
d7fa3ba7185fAxel Kohlmeyer
correct test for input value 
Jul 21 2016
4473577ae00cAxel Kohlmeyer
guarantee initialization of local variables 
Jul 21 2016
34bb34893c27Axel Kohlmeyer
make sure to provide return values in functions requiring it. 
Jul 21 2016
7437674097c0Axel Kohlmeyer
silence compiler warnings for USER-DPD "rx" code 
Jul 21 2016
ebc59d582d18Axel Kohlmeyer
Merge branch 'includegroup_nlocal_bugfix' of https://github. 
Jul 20 2016
29c56f42254fAxel Kohlmeyer
address issues/bugs reported by coverity scan 
Jul 20 2016
2facd47e3706Tim Mattox
Fix latent half_bin_newton_ssa() bug: "includegroup && !binatomflag" 
Jul 20 2016
a569a871c1e0Axel Kohlmeyer
shorten >80 char comment lines 
Jul 20 2016
86d106600e78Axel Kohlmeyer
make sure class members used in tests are always initialized 
Jul 20 2016
70c4fe700473Axel Kohlmeyer
big doc whitespace cleanup replace tabs with spaces and remove trailing spaces 
Jul 20 2016
0365e1eef244Axel Kohlmeyer
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps… 
Jul 20 2016
2b8a3a076ad9Axel Kohlmeyer
some python3 porting of pizza.py code 
Jul 20 2016
21ea3ccfb76dAxel Kohlmeyer
start porting some LAMMPS python module examples to python3 with compatibility… 
Jul 19 2016
ec9c9a235a2bAxel Kohlmeyer
make python library tests python3 compatible 
Jul 19 2016
b785f85c75bdAxel Kohlmeyer
silence unused variable warnings 
Jul 19 2016
93497b4cd535Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 19 2016
fe5554735b3dAxel Kohlmeyer
make destructor and close() function in PyLammps() class safe against… 
Jul 19 2016
9a76df95c3daAxel Kohlmeyer
make IPyLammps() class compatible with lammps() and PyLammps() arguments 
Jul 19 2016
899c5401ab42Axel Kohlmeyer
accept PyLammps() and lammps() objects for ptr argument and initialize as needed 
Jul 19 2016
0aebb2eabea6Axel Kohlmeyer
add type checking to 'ptr' argument for lammps() class constructor. raise… 
Jul 19 2016
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