lammps/srclammm-master-deprecated
lammps/src
lammm-master-deprecated
History Graph
History Graph
Commit | Author | Details | Committed | |||
---|---|---|---|---|---|---|
35bc617478ed | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15306 f3b2605a-c512-4ea7… | Jul 14 2016 | |||
53fbe4558aae | Axel Kohlmeyer | add proper bugfix for uninitialized data issue | Jul 14 2016 | |||
4b186656067a | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15305 f3b2605a-c512-4ea7… | Jul 14 2016 | |||
5881c6da6f6c | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15304 f3b2605a-c512-4ea7… | Jul 14 2016 | |||
320a6214f511 | Axel Kohlmeyer | whitespace cleanup | Jul 14 2016 | |||
f538bd5fc85a | Axel Kohlmeyer | fix serious bug in molecule command, where flags were used uninitialized | Jul 14 2016 | |||
c1fb6c967e3d | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15303 f3b2605a-c512-4ea7… | Jul 14 2016 | |||
6367c3700bd4 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15302 f3b2605a-c512-4ea7… | Jul 14 2016 | |||
6171c774aa49 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15301 f3b2605a-c512-4ea7… | Jul 13 2016 | |||
71fe537ebcdf | Tim Mattox | USER-DPD: move SSA data structures from Neighbor class to NeighList class This… | Jul 13 2016 | |||
92e5aae7bb0e | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15298 f3b2605a-c512-4ea7… | Jul 13 2016 | |||
53ebd8cfeb5a | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Jul 13 2016 | |||
e3e7d0280d06 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15295 f3b2605a-c512-4ea7… | Jul 13 2016 | |||
eec4d961c0c9 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15291 f3b2605a-c512-4ea7… | Jul 13 2016 | |||
6ec2346ca0f0 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15290 f3b2605a-c512-4ea7… | Jul 13 2016 | |||
c5aece5b435f | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15289 f3b2605a-c512-4ea7… | Jul 13 2016 | |||
0ff512a6da4e | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15288 f3b2605a-c512-4ea7… | Jul 13 2016 | |||
568c530bfe28 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15287 f3b2605a-c512-4ea7… | Jul 13 2016 | |||
3f802d97c9a2 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15286 f3b2605a-c512-4ea7… | Jul 13 2016 | |||
1df9db5091da | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15285 f3b2605a-c512-4ea7… | Jul 13 2016 | |||
c7e4cf7d332b | Axel Kohlmeyer | Merge branch 'merge-qe-qmmm' into lammps-icms | Jul 12 2016 | |||
bbb642bfb724 | Axel Kohlmeyer | more cleanup and bugifxes for fix qmmm. use proper indexing by atom tag. | Jul 12 2016 | |||
69194a748d14 | Axel Kohlmeyer | fix bug in assigning covalent radii for qm/mm. cleanups. more message tags | Jul 12 2016 | |||
bf9e82105508 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15284 f3b2605a-c512-4ea7… | Jul 12 2016 | |||
9998d7f66dc8 | Axel Kohlmeyer | integrate dihedral style spherical provided by andrew jewett | Jul 12 2016 | |||
dfbecf047fdd | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15283 f3b2605a-c512-4ea7… | Jul 12 2016 | |||
cd2fe6f99765 | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Jul 12 2016 | |||
2812b100322b | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15282 f3b2605a-c512-4ea7… | Jul 11 2016 | |||
c4529dc00a4d | Axel Kohlmeyer | Merge branch 'lammps-icms' into merge-qe-qmmm | Jul 10 2016 | |||
8363441a2804 | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Jul 10 2016 | |||
4484686077fa | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15279 f3b2605a-c512-4ea7… | Jul 9 2016 | |||
a33753ae6f46 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15278 f3b2605a-c512-4ea7… | Jul 9 2016 | |||
80b6719d686f | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15277 f3b2605a-c512-4ea7… | Jul 9 2016 | |||
ee6f9b96211a | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15276 f3b2605a-c512-4ea7… | Jul 9 2016 | |||
28faf109808a | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15275 f3b2605a-c512-4ea7… | Jul 9 2016 | |||
6bc507cd6aed | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15274 f3b2605a-c512-4ea7… | Jul 9 2016 | |||
18b0426c99ce | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15273 f3b2605a-c512-4ea7… | Jul 9 2016 | |||
10e059196cd1 | Axel Kohlmeyer | Merge branch 'lammps-icms' into merge-qe-qmmm | Jul 8 2016 | |||
7b1ace6890c9 | Axel Kohlmeyer | significantly simplify and clean up EC support code in fix qmmm. reduce memory… | Jul 8 2016 | |||
381c13020544 | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Jul 8 2016 | |||
511c8f202148 | Axel Kohlmeyer | first pass of refactoring for fix qmmm. | Jul 8 2016 | |||
f18138ccacdd | Axel Kohlmeyer | import code for fix qmmm as provided by carlo & co. | Jul 8 2016 | |||
cdc9712261c2 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15270 f3b2605a-c512-4ea7… | Jul 7 2016 | |||
3abac37ec9ad | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Jul 7 2016 | |||
5284d2d7df33 | Axel Kohlmeyer | adjust shear history based /omp pair styles for support of newton pair on | Jul 7 2016 | |||
526f95e05046 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15269 f3b2605a-c512-4ea7… | Jul 7 2016 | |||
10c19a9530b5 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15266 f3b2605a-c512-4ea7… | Jul 7 2016 | |||
060d566f7c0c | Axel Kohlmeyer | remove some dead code | Jul 6 2016 | |||
9da26677c5b8 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15265 f3b2605a-c512-4ea7… | Jul 6 2016 | |||
85cb6786e09a | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15264 f3b2605a-c512-4ea7… | Jul 6 2016 | |||
33ae48afa570 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15263 f3b2605a-c512-4ea7… | Jul 6 2016 | |||
742ad5ac508d | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15260 f3b2605a-c512-4ea7… | Jul 5 2016 | |||
0c6ca4a0a805 | Tim Mattox | Move SSA processing for a set of particle pairs into do_ssaAIR_for() Will make… | Jul 4 2016 | |||
83c687ba94ac | Tim Mattox | Cleanup fix shardlow: move some loop invariants out of loops | Jul 4 2016 | |||
2ceea950c5bc | Tim Mattox | Minor tweaks to fix_shardlow to clarify things for upcoming changes. | Jul 4 2016 | |||
d10914dfd760 | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Jul 3 2016 | |||
547dd3edc89f | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15259 f3b2605a-c512-4ea7… | Jul 2 2016 | |||
076464e41187 | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Jul 2 2016 | |||
0c0691e433ff | Axel Kohlmeyer | anticipate change in upstream to avoid conflict with local change | Jul 2 2016 | |||
b8ad2ecd7a97 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15255 f3b2605a-c512-4ea7… | Jul 2 2016 | |||
a329a724b2a5 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15253 f3b2605a-c512-4ea7… | Jul 2 2016 | |||
88812c44fba8 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15250 f3b2605a-c512-4ea7… | Jul 2 2016 | |||
8366b354597d | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15247 f3b2605a-c512-4ea7… | Jul 2 2016 | |||
cedb420ebcce | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15246 f3b2605a-c512-4ea7… | Jul 2 2016 | |||
78df7623b30c | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15243 f3b2605a-c512-4ea7… | Jul 2 2016 | |||
b4b30d65da81 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15242 f3b2605a-c512-4ea7… | Jul 2 2016 | |||
d291fcb5d959 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15241 f3b2605a-c512-4ea7… | Jul 2 2016 | |||
29e64df1ba6f | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15240 f3b2605a-c512-4ea7… | Jul 1 2016 | |||
f0179f6f902c | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15238 f3b2605a-c512-4ea7… | Jul 1 2016 | |||
9fd68031424b | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15237 f3b2605a-c512-4ea7… | Jul 1 2016 | |||
94bdf1237bd8 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15236 f3b2605a-c512-4ea7… | Jul 1 2016 | |||
7f8365d9307b | Axel Kohlmeyer | remove dead code | Jul 1 2016 | |||
4320104f4990 | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Jul 1 2016 | |||
0be38e2d375b | Axel Kohlmeyer | accept data files without zlo/zhi. use -0.5/0.5 as implied in the docs | Jul 1 2016 | |||
cda102364af9 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15235 f3b2605a-c512-4ea7… | Jun 30 2016 | |||
f735a669ad01 | athomps | Fixed bug in qtype bugfix | Jun 30 2016 | |||
92dfac5b9ec1 | Axel Kohlmeyer | Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps… | Jun 30 2016 | |||
0a9f76df32da | Axel Kohlmeyer | be more diligent with bounding box information when reading from a data file or… | Jun 30 2016 | |||
d15007fe7d2d | Axel Kohlmeyer | optimize use of power function with integer power | Jun 29 2016 | |||
93834b0f06ea | Axel Kohlmeyer | remove debug output | Jun 29 2016 | |||
aa63c9c3c270 | Axel Kohlmeyer | plug remaining known memory leaks in USER-DPD | Jun 29 2016 | |||
2f4abe1ec81a | Axel Kohlmeyer | properly use FLERR macro | Jun 29 2016 | |||
575f63e8f02f | Axel Kohlmeyer | use MathSpecial::powint() instead of fastpowi() hack | Jun 29 2016 | |||
e1d589bc8ddb | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Jun 29 2016 | |||
df720a4565f2 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15233 f3b2605a-c512-4ea7… | Jun 29 2016 | |||
ee0d6221fc15 | Axel Kohlmeyer | update .gitignore for recently added packages and features | Jun 28 2016 | |||
a01d08aba493 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15229 f3b2605a-c512-4ea7… | Jun 28 2016 | |||
8c63302c82fd | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15227 f3b2605a-c512-4ea7… | Jun 28 2016 | |||
788ba5543675 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15226 f3b2605a-c512-4ea7… | Jun 28 2016 | |||
ab2fe0113ef4 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15223 f3b2605a-c512-4ea7… | Jun 28 2016 | |||
a9e24212d89c | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-ro/master' into lammps-icms | Jun 28 2016 | |||
f3a3b1c83809 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15220 f3b2605a-c512-4ea7… | Jun 28 2016 | |||
b58e008caeaf | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15217 f3b2605a-c512-4ea7… | Jun 28 2016 | |||
d19428d25743 | Axel Kohlmeyer | correctly add user-hadress package in list of user packages | Jun 27 2016 | |||
eba0376da307 | Axel Kohlmeyer | Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps… | Jun 25 2016 | |||
2d96ddcf623f | Axel Kohlmeyer | teach read_data to handle empty XXX Coeffs sections and write_data to not… | Jun 25 2016 | |||
d8670ba7e328 | Axel Kohlmeyer | Merge branch 'merge-gpu-patch' into lammps-icms | Jun 24 2016 | |||
1bfe3a3ff5ba | Axel Kohlmeyer | Merge branch 'merge-pull-100' into lammps-icms | Jun 24 2016 | |||
6ba8906ce2fe | Axel Kohlmeyer | Merge branch 'USER-HADRESS' of https://github.com/hadress/lammps into merge… | Jun 24 2016 | |||
7c016aee735e | Axel Kohlmeyer | remove trailing whitespace and replace tabs with spaces in gpu library and… | Jun 24 2016 |
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