lammps/srclammm-master-deprecated
lammps/src
lammm-master-deprecated
History Graph
History Graph
Commit | Author | Details | Committed | |||
---|---|---|---|---|---|---|
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 | |||
ff10357ef205 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15350 f3b2605a-c512-4ea7… | Jul 23 2016 | |||
f9a4b697a49e | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15349 f3b2605a-c512-4ea7… | Jul 22 2016 | |||
0f71c66b6fe5 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15348 f3b2605a-c512-4ea7… | Jul 22 2016 | |||
f7c2fdf33543 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15347 f3b2605a-c512-4ea7… | Jul 22 2016 | |||
137f19ba9fbb | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15346 f3b2605a-c512-4ea7… | Jul 22 2016 | |||
2a030dea7509 | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Jul 22 2016 | |||
8586d1b92df9 | Axel Kohlmeyer | give access to (current) simulation time minus offset via lammps_extract_global… | Jul 22 2016 | |||
182425df1593 | Axel Kohlmeyer | add new API to library interface lammps_get_thermo(). include support in python… | Jul 22 2016 | |||
ae7af38eacfa | Axel Kohlmeyer | give access to nbonds, nangles, ndihedral, nimpropers in Atom via… | Jul 22 2016 | |||
955c7862472b | Axel Kohlmeyer | correct typo | Jul 22 2016 | |||
efa508d90521 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15345 f3b2605a-c512-4ea7… | Jul 22 2016 | |||
3ceaf974f8e7 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15344 f3b2605a-c512-4ea7… | Jul 22 2016 | |||
4473577ae00c | Axel Kohlmeyer | guarantee initialization of local variables | Jul 21 2016 | |||
7437674097c0 | Axel Kohlmeyer | silence compiler warnings for USER-DPD "rx" code | Jul 21 2016 | |||
ebc59d582d18 | Axel Kohlmeyer | Merge branch 'includegroup_nlocal_bugfix' of https://github. | Jul 20 2016 | |||
29c56f42254f | Axel Kohlmeyer | address issues/bugs reported by coverity scan | Jul 20 2016 | |||
2facd47e3706 | Tim Mattox | Fix latent half_bin_newton_ssa() bug: "includegroup && !binatomflag" | Jul 20 2016 | |||
86d106600e78 | Axel Kohlmeyer | make sure class members used in tests are always initialized | Jul 20 2016 | |||
b785f85c75bd | Axel Kohlmeyer | silence unused variable warnings | Jul 19 2016 | |||
93497b4cd535 | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Jul 19 2016 | |||
b83f51fce5ff | Axel Kohlmeyer | allow to specify a custom python interpreter with make PYTHON=<python… | Jul 19 2016 | |||
64516e43146b | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15342 f3b2605a-c512-4ea7… | Jul 19 2016 | |||
1e3b96c48650 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15341 f3b2605a-c512-4ea7… | Jul 18 2016 | |||
6e2a74eaf974 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15340 f3b2605a-c512-4ea7… | Jul 18 2016 | |||
5519b38bd9ba | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Jul 17 2016 | |||
0ec028d9f26f | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15339 f3b2605a-c512-4ea7… | Jul 17 2016 | |||
778ae37e6e53 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15338 f3b2605a-c512-4ea7… | Jul 17 2016 | |||
1111c8ba93c9 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15337 f3b2605a-c512-4ea7… | Jul 17 2016 | |||
a6f62209af65 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15336 f3b2605a-c512-4ea7… | Jul 17 2016 | |||
89b839056c0e | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15335 f3b2605a-c512-4ea7… | Jul 17 2016 | |||
596d6840a5eb | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15334 f3b2605a-c512-4ea7… | Jul 17 2016 | |||
a5b6dbea786f | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15333 f3b2605a-c512-4ea7… | Jul 16 2016 | |||
1c084bc4e517 | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Jul 16 2016 | |||
4bf96ac144ec | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15330 f3b2605a-c512-4ea7… | Jul 16 2016 | |||
ea3984356441 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15329 f3b2605a-c512-4ea7… | Jul 16 2016 | |||
472fe29a8997 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15328 f3b2605a-c512-4ea7… | Jul 16 2016 | |||
a2782baa64a7 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15324 f3b2605a-c512-4ea7… | Jul 16 2016 | |||
2705ddcaab9c | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15323 f3b2605a-c512-4ea7… | Jul 16 2016 | |||
8a4dc62d2c15 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15321 f3b2605a-c512-4ea7… | Jul 16 2016 | |||
eb78022b5a1a | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15318 f3b2605a-c512-4ea7… | Jul 16 2016 | |||
d32f1ea4c0df | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15314 f3b2605a-c512-4ea7… | Jul 15 2016 | |||
e85587d25eca | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Jul 15 2016 | |||
85599812c491 | Axel Kohlmeyer | Merge branch 'pure_locals_plus_ndxAIR_ssa' of https://github. | Jul 14 2016 | |||
fbf361e478ce | Tim Mattox | USER-DPD: Process each AIR in the SSA without scanning the NeighList. Sorts… | Jul 14 2016 | |||
691cb955068b | Tim Mattox | Save build time since only non-pure locals can have ghost neighbors. | Jul 14 2016 | |||
f17037c61079 | Tim Mattox | USER-DPD: Track pure locals as AIR #0, and non-pure locals as AIR #1 Non-pure… | Jul 14 2016 | |||
b59911779f14 | Axel Kohlmeyer | adapt info output for easier parsing | Jul 14 2016 | |||
d326e8a767d6 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15313 f3b2605a-c512-4ea7… | Jul 14 2016 | |||
b399e2e496d4 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15312 f3b2605a-c512-4ea7… | Jul 14 2016 | |||
7d2809dd09b5 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15311 f3b2605a-c512-4ea7… | Jul 14 2016 | |||
4e76c2da5338 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15310 f3b2605a-c512-4ea7… | Jul 14 2016 | |||
2f09c2755ae1 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15309 f3b2605a-c512-4ea7… | Jul 14 2016 | |||
2f04cd2bc5d6 | Axel Kohlmeyer | add support for gaussian distributed particle insertion | Jul 14 2016 |
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