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Diffusion lammps (lammps-icms) Graph

lammps/src
lammps-icms

History Graph

CommitAuthorDetailsCommitted
1d17eed48ca5Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 31 2016
6ff87be84925sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15413 f3b2605a-c512-4ea7… 
Jul 30 2016
22fe3fd17875sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15403 f3b2605a-c512-4ea7… 
Jul 30 2016
b5836fa49170sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15401 f3b2605a-c512-4ea7… 
Jul 30 2016
94b4702bb1b3Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 30 2016
edd6cb1f3e25Axel Kohlmeyer
correctly initialize natoms_original variable in ewald/disp and call qsum_qsq()… 
Jul 29 2016
638fb5c119e8Iain Bethune
Comments 
Jul 29 2016
326fde5f9fc7Axel Kohlmeyer
remove const qualifier that clashes with many MPI versions 
Jul 29 2016
2ac26ab8ac39sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15396 f3b2605a-c512-4ea7… 
Jul 29 2016
3297fbeb26e9sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15395 f3b2605a-c512-4ea7… 
Jul 29 2016
b936d69f127asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15393 f3b2605a-c512-4ea7… 
Jul 29 2016
f486709150d5sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15392 f3b2605a-c512-4ea7… 
Jul 29 2016
48cf74f49ee8Iain Bethune
Merge branch 'lammps-icms' of https://github.com/lammps/lammps into… 
Jul 29 2016
ba0147f747c2Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 29 2016
e00d1baf1e31Axel Kohlmeyer
min style hftn doesn't seem to handle extra DOFs correctly 
Jul 28 2016
a051e0807f61Axel Kohlmeyer
initialize box related global data to zero 
Jul 28 2016
111e47a137d3Axel Kohlmeyer
convert static const variables to in-class enum 
Jul 28 2016
cf2aa231f562sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15390 f3b2605a-c512-4ea7… 
Jul 28 2016
c95ec24d1a7bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15387 f3b2605a-c512-4ea7… 
Jul 28 2016
f2f9fe0a6521sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15386 f3b2605a-c512-4ea7… 
Jul 28 2016
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
a01058e7d27fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15381 f3b2605a-c512-4ea7… 
Jul 28 2016
e8c5280ad9d6athomps
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
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
671ca115f9d0Axel Kohlmeyer
rename dlm option to dipole/dlm and turn on dipole flag with it as well 
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
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
01881e6fcc2dAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 23 2016
08ac3d54dd94sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15364 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
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
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
4473577ae00cAxel Kohlmeyer
guarantee initialization of local variables 
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
86d106600e78Axel Kohlmeyer
make sure class members used in tests are always initialized 
Jul 20 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
b83f51fce5ffAxel Kohlmeyer
allow to specify a custom python interpreter with make PYTHON=<python… 
Jul 19 2016
64516e43146bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15342 f3b2605a-c512-4ea7… 
Jul 19 2016
1e3b96c48650sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15341 f3b2605a-c512-4ea7… 
Jul 18 2016
6e2a74eaf974sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15340 f3b2605a-c512-4ea7… 
Jul 18 2016
5519b38bd9baAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 17 2016
0ec028d9f26fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15339 f3b2605a-c512-4ea7… 
Jul 17 2016
778ae37e6e53sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15338 f3b2605a-c512-4ea7… 
Jul 17 2016
1111c8ba93c9sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15337 f3b2605a-c512-4ea7… 
Jul 17 2016
a6f62209af65sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15336 f3b2605a-c512-4ea7… 
Jul 17 2016
89b839056c0esjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15335 f3b2605a-c512-4ea7… 
Jul 17 2016
596d6840a5ebsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15334 f3b2605a-c512-4ea7… 
Jul 17 2016
a5b6dbea786fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15333 f3b2605a-c512-4ea7… 
Jul 16 2016
1c084bc4e517Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 16 2016
4bf96ac144ecsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15330 f3b2605a-c512-4ea7… 
Jul 16 2016
ea3984356441sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15329 f3b2605a-c512-4ea7… 
Jul 16 2016
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