lammps/srclammm-master-deprecated
lammps/src
lammm-master-deprecated
History Graph
History Graph
Commit | Author | Details | Committed | |||
---|---|---|---|---|---|---|
ecbbdc2e7ff0 | Axel Kohlmeyer | convert weight array from class member to local pointer to temporary storage | Aug 4 2016 | |||
ad0633f7c142 | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Aug 4 2016 | |||
d40de42af861 | Axel Kohlmeyer | proof-of-concept implementation for neighbor list based balancing with yet… | Aug 4 2016 | |||
3f674e5062aa | Axel Kohlmeyer | re-factored balance command now works with group and time weights | Aug 4 2016 | |||
a93e6e83ed58 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15431 f3b2605a-c512-4ea7… | Aug 3 2016 | |||
1f6518400e83 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15429 f3b2605a-c512-4ea7… | Aug 3 2016 | |||
8ff0085cba09 | Axel Kohlmeyer | complete implementation for group based imbalance class | Aug 3 2016 | |||
be6c086cb4c1 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15428 f3b2605a-c512-4ea7… | Aug 3 2016 | |||
b3664c217b1e | Axel Kohlmeyer | port code from serial implementation to /omp version | Aug 3 2016 | |||
c8072e95bb53 | Axel Kohlmeyer | apply NEIGHMASK in inner loops | Aug 3 2016 | |||
38226b808685 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15426 f3b2605a-c512-4ea7… | Aug 3 2016 | |||
362a26a3def0 | Axel Kohlmeyer | prototype implementation for extensible imbalance scheme | Aug 3 2016 | |||
7faba0408985 | Axel Kohlmeyer | fix subtle 64-bit integer bug in fix print and fix store/state | Aug 3 2016 | |||
b44492ee05ab | Axel Kohlmeyer | fix elusive uninitialized data bug reported by valgrind | Aug 2 2016 | |||
bda51f2bacca | Axel Kohlmeyer | be a bit more paranoid about initializing data structures | Aug 2 2016 | |||
f758a4f4d06f | Axel Kohlmeyer | make it so that dynamic load balancing only uses the timing since the last… | Aug 2 2016 | |||
f14e9cee83da | Axel Kohlmeyer | minor tweaks and comment fixes | Aug 2 2016 | |||
af224028a925 | Axel Kohlmeyer | improve c++-11 compliance. replace variable size stack allocation. | Aug 2 2016 | |||
2e0b9cae2980 | Axel Kohlmeyer | whitespace cleanup | Aug 2 2016 | |||
b635930cfd98 | Axel Kohlmeyer | Merge branch 'lammps-icms' into balance-by-time | Aug 2 2016 | |||
cc487af9e494 | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Aug 2 2016 | |||
9ea86965c57a | Axel Kohlmeyer | disable debug output and include bond cost as well | Aug 2 2016 | |||
2a57dc6db460 | Axel Kohlmeyer | implement wall clock based load balancing cost function support | Aug 2 2016 | |||
495ab323d1fd | Axel Kohlmeyer | remove unused function prototype | Aug 2 2016 | |||
5a81288329e1 | Axel Kohlmeyer | implement modified version of balance and fix balance according to steve's… | Aug 2 2016 | |||
7326f8852106 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15422 f3b2605a-c512-4ea7… | Aug 2 2016 | |||
98aee0515239 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15418 f3b2605a-c512-4ea7… | Aug 1 2016 | |||
e6c5898e5371 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15417 f3b2605a-c512-4ea7… | Aug 1 2016 | |||
a9a8a599d0fd | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15416 f3b2605a-c512-4ea7… | Aug 1 2016 | |||
0995ab4b65c3 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15415 f3b2605a-c512-4ea7… | Aug 1 2016 | |||
ce5f17428184 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15414 f3b2605a-c512-4ea7… | Aug 1 2016 | |||
fa856c7657ad | Axel Kohlmeyer | undo changes to Group class | Aug 1 2016 | |||
aaac40dcb4d8 | Axel Kohlmeyer | Merge branch 'weighted_load_balance' of https://github.com/ibethune/lammps into… | Aug 1 2016 | |||
ef2f16a240ae | Axel Kohlmeyer | more thorough checks on valid numbers when computing box/virial related… | Aug 1 2016 | |||
a8f40013b79f | Axel Kohlmeyer | remove unused variable | Aug 1 2016 | |||
1d17eed48ca5 | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Jul 31 2016 | |||
6ff87be84925 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15413 f3b2605a-c512-4ea7… | Jul 30 2016 | |||
22fe3fd17875 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15403 f3b2605a-c512-4ea7… | Jul 30 2016 | |||
b5836fa49170 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15401 f3b2605a-c512-4ea7… | Jul 30 2016 | |||
94b4702bb1b3 | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Jul 30 2016 | |||
edd6cb1f3e25 | Axel Kohlmeyer | correctly initialize natoms_original variable in ewald/disp and call qsum_qsq()… | Jul 29 2016 | |||
638fb5c119e8 | Iain Bethune | Comments | Jul 29 2016 | |||
326fde5f9fc7 | Axel Kohlmeyer | remove const qualifier that clashes with many MPI versions | Jul 29 2016 | |||
2ac26ab8ac39 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15396 f3b2605a-c512-4ea7… | Jul 29 2016 | |||
3297fbeb26e9 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15395 f3b2605a-c512-4ea7… | Jul 29 2016 | |||
b936d69f127a | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15393 f3b2605a-c512-4ea7… | Jul 29 2016 | |||
f486709150d5 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15392 f3b2605a-c512-4ea7… | Jul 29 2016 | |||
48cf74f49ee8 | Iain Bethune | Merge branch 'lammps-icms' of https://github.com/lammps/lammps into… | Jul 29 2016 | |||
ba0147f747c2 | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Jul 29 2016 | |||
e00d1baf1e31 | Axel Kohlmeyer | min style hftn doesn't seem to handle extra DOFs correctly | Jul 28 2016 | |||
a051e0807f61 | Axel Kohlmeyer | initialize box related global data to zero | Jul 28 2016 | |||
111e47a137d3 | Axel Kohlmeyer | convert static const variables to in-class enum | Jul 28 2016 | |||
cf2aa231f562 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15390 f3b2605a-c512-4ea7… | Jul 28 2016 | |||
c95ec24d1a7b | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15387 f3b2605a-c512-4ea7… | Jul 28 2016 | |||
f2f9fe0a6521 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15386 f3b2605a-c512-4ea7… | Jul 28 2016 | |||
3080bb534113 | Axel Kohlmeyer | provide better informative messages when OMP_NUM_THREADS is not set or code was… | Jul 28 2016 | |||
6a953aec85fd | Axel Kohlmeyer | must clear sigma and gamma arrays to avoid valgrind errors when using dpd/tstat… | Jul 28 2016 | |||
33b26525a8b4 | Axel Kohlmeyer | we need to do a full force initialization before write_coeff can work due to… | Jul 28 2016 | |||
9ec0b15640c4 | Axel Kohlmeyer | processor grid is not initialized until the box is defined. | Jul 28 2016 | |||
056ffc90bd08 | Axel Kohlmeyer | silence compiler warning | Jul 28 2016 | |||
34d5c29bf50b | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Jul 28 2016 | |||
a01058e7d27f | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15381 f3b2605a-c512-4ea7… | Jul 28 2016 | |||
e8c5280ad9d6 | athomps | Added axes keyword | Jul 28 2016 | |||
ae255c847bf7 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15375 f3b2605a-c512-4ea7… | Jul 28 2016 | |||
2479d8031cc8 | athomps | Fixed memory leak from rlist | Jul 27 2016 | |||
ac74863ab07f | Axel Kohlmeyer | denom_lj is used in some derived classes, so we need to initialize both… | Jul 27 2016 | |||
b72f2cbc323f | Axel Kohlmeyer | MPI send buffers should accept pointers to const data | Jul 27 2016 | |||
feff85c3551c | Axel Kohlmeyer | fix uninitialized data bug in fix shake | Jul 27 2016 | |||
54e4e7a92772 | Axel Kohlmeyer | correct use of MPI data types (always those fortran programmers...) | Jul 27 2016 | |||
6b79bbfaf39d | stamoor | Fixing Kokkos memory issue | Jul 27 2016 | |||
b09c2a0bf4d2 | Iain Bethune | Check the correct argument for dipole/dlm | Jul 27 2016 | |||
ddd85f006cc8 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15369 f3b2605a-c512-4ea7… | Jul 27 2016 | |||
f0d1800734ed | Axel Kohlmeyer | Merge branch 'merge-pull-124' into lammps-icms | Jul 27 2016 | |||
671ca115f9d0 | Axel Kohlmeyer | rename dlm option to dipole/dlm and turn on dipole flag with it as well | Jul 27 2016 | |||
ef05a24f8773 | Axel Kohlmeyer | port optimizations from pair style lj/sf/dipole/sf to lj/sf/dipole/sf/omp | Jul 27 2016 | |||
6fd5b9b3ddf8 | Axel Kohlmeyer | Merge branch 'optimised_pair_lj' of https://github.com/ibethune/lammps into… | Jul 27 2016 | |||
46f034d1a8a4 | Iain Bethune | Added back in denom_lj variable, which is used by some subclasses in other… | Jul 27 2016 | |||
9670f5dedf68 | Iain Bethune | Remove the long_14* files, not relevant for this feature branch | Jul 27 2016 | |||
c3473f7ca805 | Axel Kohlmeyer | some small tweaks and fixes to fix_n*_sphere*.cpp files | Jul 26 2016 | |||
4a736370efde | Axel Kohlmeyer | Merge branch 'dlm' of https://github.com/ibethune/lammps into merge-pull-122 | Jul 26 2016 | |||
fd8794f52a30 | Iain Bethune | Set up branch with load balancing code from master | Jul 26 2016 | |||
b928f98006d1 | Iain Bethune | Added optimised pair_lj_* code from master | Jul 26 2016 | |||
73db42104816 | Iain Bethune | DLM code from master | Jul 26 2016 | |||
0ad5a1775d68 | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Jul 26 2016 | |||
8c04540e8a48 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15368 f3b2605a-c512-4ea7… | Jul 25 2016 | |||
a6eb7d022792 | Axel Kohlmeyer | no need to use a cast on atom->ntypes | Jul 25 2016 | |||
0f9c14485a93 | Axel Kohlmeyer | formatting and comment cleanup in fix_qmmm to be more consistent with LAMMPS | Jul 25 2016 | |||
7ce10e8a9ebe | Axel Kohlmeyer | USER-QMMM enhancement from carlo cavazzoni that moves computation from MM to QM… | Jul 25 2016 | |||
44694867075e | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Jul 24 2016 | |||
960be2dd72d6 | Axel Kohlmeyer | remove useless and dead code. | Jul 23 2016 | |||
751786364deb | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15367 f3b2605a-c512-4ea7… | Jul 23 2016 | |||
01881e6fcc2d | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Jul 23 2016 | |||
08ac3d54dd94 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15364 f3b2605a-c512-4ea7… | Jul 23 2016 | |||
c04c7756318e | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15361 f3b2605a-c512-4ea7… | Jul 23 2016 | |||
2f936d5e564b | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15357 f3b2605a-c512-4ea7… | Jul 23 2016 | |||
87a6c1368f6f | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15356 f3b2605a-c512-4ea7… | Jul 23 2016 | |||
cff65b956adc | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15355 f3b2605a-c512-4ea7… | Jul 23 2016 | |||
87bfe1941b6f | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15354 f3b2605a-c512-4ea7… | Jul 23 2016 | |||
e519cfb1dccb | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15353 f3b2605a-c512-4ea7… | Jul 23 2016 | |||
0659a1fc5a1c | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15351 f3b2605a-c512-4ea7… | Jul 23 2016 |
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