History Graph
History Graph
| Commit | Author | Details | Committed | |||
|---|---|---|---|---|---|---|
| 72e5f537c8d0 | sjplimp/GitHub | Merge pull request #576 from akohlmey/sanitizer-changes | Jul 20 2017 | |||
| 992ce797010d | Axel Kohlmeyer | add sanity checks to EAM potential file reader subroutine | Jul 16 2017 | |||
| e5405cdb0477 | Markus Hoehnerbach | AIREBO: Add doc about OpenKIM issue | Jul 14 2017 | |||
| 8a1db83b7306 | Axel Kohlmeyer | silence static code analysis warning | Jul 14 2017 | |||
| e493b6a648b2 | Markus Hoehnerbach | Fix sigcut class variable actually used | Jul 5 2017 | |||
| 8c3f6947ad48 | Axel Kohlmeyer | remove unused variables to silence compiler warnings | Jul 5 2017 | |||
| 894e0c3cf506 | Axel Kohlmeyer | simplify parsing of optional arguments | Jul 5 2017 | |||
| 1bf1cb150fae | Markus Hoehnerbach | Updated credits | Jul 5 2017 | |||
| ff761d639a78 | Markus Hoehnerbach | Sync AIREBO USER-OMP implementation. | Jul 5 2017 | |||
| d2f7f4843a7c | Markus Hoehnerbach | AIREBO Fix Credits | Jul 5 2017 | |||
| 7e42af18bc68 | Markus Hoehnerbach | Feature: AIREBO parametrize cutoff switching | Jul 5 2017 | |||
| 74d63c24fd34 | Markus Hoehnerbach | Fix AIREBO missing derivative in bondorderLJ | Jul 5 2017 | |||
| 769870cfc957 | Markus Hoehnerbach | Proper spline coefficient calculation for AIREBO | Jul 5 2017 | |||
| 0cfe8980d4ca | Axel Kohlmeyer | dead code removal | Jun 21 2017 | |||
| ffa906de6ff6 | Axel Kohlmeyer | add C++ format identifiers to .h files | Jun 20 2017 | |||
| 937cf0b996e5 | Markus Hoehnerbach | Bugfix: Kronecker term ignored in spline forces. | May 31 2017 | |||
| 5a23d2d1da75 | Axel Kohlmeyer | fix bug in computing mixed EAM potentials introduced by TI modifications | May 27 2017 | |||
| 5b1e582f0377 | Axel Kohlmeyer | prevent segfault when defining pair_style comb3 without arguments | May 26 2017 | |||
| b28ecd44c25d | Steve Plimpton | update docs before patch release | May 18 2017 | |||
| c11e87618bc8 | Axel Kohlmeyer | implement second bugfix suggestion from @CF17 on issue #59 | May 16 2017 | |||
| ca87e571294f | Axel Kohlmeyer | improved version of AIREBO splines based on a suggestion by markus hoehnerbach | May 16 2017 | |||
| 0a40a7af7bef | Axel Kohlmeyer | whitespace cleanup | May 15 2017 | |||
| eb6f6a77e5cc | Axel Kohlmeyer | dead code removal | May 15 2017 | |||
| fb7164a8110b | Axel Kohlmeyer | replace pow(x,-0.5) with 1.0/sqrt(x) | May 15 2017 | |||
| 64cf52d3b557 | Axel Kohlmeyer | address spline out-of-bounds bug reported in issue #59 and refactor high-level… | May 15 2017 | |||
| 394e9b42b06a | Steve Plimpton | new CHARMM pair styles with force swithing/shifting | Mar 24 2017 | |||
| e6fcaefe95d3 | sjplimp/GitHub | Merge pull request #431 from v0i0/fix-airebo-morse | Mar 24 2017 | |||
| a72efbea3699 | Axel Kohlmeyer | whitespace cleanup | Mar 23 2017 | |||
| 5c9892c083dd | Axel Kohlmeyer | apply airebo/m bugfix also to USER-OMP version | Mar 23 2017 | |||
| 9ecc5c8cf7aa | Axel Kohlmeyer | Merge branch 'fix-airebo-morse' of https://github.com/v0i0/lammps into pull-431 | Mar 23 2017 | |||
| 47cebb0d2339 | Markus Hoehnerbach | And getting it right... | Mar 23 2017 | |||
| f127e428ccca | Markus Hoehnerbach | Fix airebo/morse | Mar 23 2017 | |||
| 920641bbffbc | sjplimp/GitHub | Merge pull request #399 from rbberger/docs_spelling_fixes | Mar 7 2017 | |||
| 7dd60f97377a | Richard Berger | Fix typos in src files | Mar 6 2017 | |||
| 904609a7a3a5 | Markus Hoehnerbach | Fixed issue with switching function derivative in PairAIREBO::FLJ | Feb 15 2017 | |||
| fc3505fac47d | Markus Hoehnerbach | Fixed a number of issues after verifying against the KIM version | Feb 15 2017 | |||
| a323ca1edd79 | Markus Hoehnerbach | Moved variable declarations to front for consistency | Feb 13 2017 | |||
| de4af6f15d6a | Markus Hoehnerbach | In PairAIREBO::bondorderLJ correct omega sum d/drij. | Feb 13 2017 | |||
| 0e16dc3ead0b | Markus Hoehnerbach | In PairAIREBO::bondorderLJ: p^sigma pi account for d/drij derivatives. | Feb 13 2017 | |||
| 1b3f6e257a88 | Markus Hoehnerbach | In PairAIREBO::bondorderLJ only compute torsion term once. | Feb 13 2017 | |||
| 2535e44991a2 | sjplimp/GitHub | Merge pull request #271 from akohlmey/tersoff-modc | Nov 17 2016 | |||
| cdae7943833d | sjplimp/GitHub | Merge pull request #242 from andeplane/vashishta_kokkos | Nov 17 2016 | |||
| 3e36ec37542c | Axel Kohlmeyer | remove unused class member | Nov 9 2016 | |||
| 9ed5c4f0fa98 | Axel Kohlmeyer | Merge branch 'master' into kokkos-vashishta | Nov 9 2016 | |||
| 71ee2ecaa1e0 | Axel Kohlmeyer | integrate pair style tersoff/mod/c contributed by Ganga P Purja Pun (GMU) | Nov 9 2016 | |||
| 30dede867af9 | Anders Hafreager | Initialize pointers in MANYBODY and MC | Nov 7 2016 | |||
| 32e0a5834319 | sjplimp/GitHub | Merge pull request #247 from akohlmey/bounds-error-with-code-line | Nov 4 2016 | |||
| 02510ec3217c | Axel Kohlmeyer | add temporary force accumulation to local variables for vashishta styles | Nov 3 2016 | |||
| 33140e500493 | Axel Kohlmeyer | accumulate forces in temporary local variables for tersoff | Nov 3 2016 | |||
| 639fb6f444a0 | Axel Kohlmeyer | use local variables for more efficient force accumulation | Nov 2 2016 | |||
| b156771721ee | Axel Kohlmeyer | build short neighbor list for sw on based on ij parameters only | Nov 2 2016 | |||
| e37d2b5c9431 | Anders Hafreager | Calculating short neighbor lists | Oct 29 2016 | |||
| f9a9e27f5a9a | Axel Kohlmeyer | add error location propagation to atom->set_mass() and atom->check_mass() | Oct 26 2016 | |||
| 35753b8f089e | Axel Kohlmeyer | add error location propagation to force->bounds() and force->boundsbig() | Oct 26 2016 | |||
| ef9f7c818e1a | Axel Kohlmeyer | fix off-by-one bug in buffer re-allocator | Oct 26 2016 | |||
| 3267b345904e | Axel Kohlmeyer | simplify short neighbor list implementation. remove unneeded class member | Oct 26 2016 | |||
| 0a417b4016f3 | Axel Kohlmeyer | add short neighbor list support to pair style tersoff | Oct 26 2016 | |||
| 399c0af150e3 | Axel Kohlmeyer | consistent short neighbor list for vashishta and vashishta/table | Oct 26 2016 | |||
| e8b3f79690d5 | Axel Kohlmeyer | fully tested multi-element compatible short neighbor list for Stillinger-Weber | Oct 26 2016 | |||
| 039bda9b61db | Anders Hafreager/Axel Kohlmeyer | Added updated vashishta for KOKKOS support | Oct 25 2016 | |||
| b3d2fb91bb6c | Steve Plimpton | new fix wall/gran/region command, REBO bug fix, new example log files | Oct 6 2016 | |||
| a3e05a2bac7d | Axel Kohlmeyer | permission cleanup | Oct 1 2016 | |||
| 281ace327fb1 | Axel Kohlmeyer | we should scale energies as well as forces | Sep 20 2016 | |||
| c6ee5065ed20 | Axel Kohlmeyer | allow to override PairEAM::extract() | Sep 20 2016 | |||
| 5c37fccf49c2 | Steve Plimpton | fix ti/spring for eam/allow and eam/fs | Sep 20 2016 | |||
| b9b044e180df | Steve Plimpton | new fix ti/spring command, remove fix ti/rs | Sep 20 2016 | |||
| 5c927ca8398e | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-rw/integration' into vashishta-tabulation | Sep 8 2016 | |||
| 4bb42be3cc09 | Axel Kohlmeyer | implement vashishta/table/omp in USER-OMP | Sep 8 2016 | |||
| 2524c5b52654 | Steve Plimpton | Merge branch 'small-bugfixes' of https://github.com/akohlmey/lammps into small | Sep 8 2016 | |||
| 236ebf7fabbb | Steve Plimpton | Kokkos lib update | Sep 8 2016 | |||
| 9b2d5ff3e72d | Axel Kohlmeyer | remove executable permissions on non-executables and non-scripts | Sep 8 2016 | |||
| 43b05a60c70e | Steve Plimpton | created vashishta/table variant | Sep 7 2016 | |||
| b12ad2cecf64 | Axel Kohlmeyer | Merge branch 'integration' into vashishta-tabulation | Sep 1 2016 | |||
| f9a21ae65496 | Anders Hafreager/Axel Kohlmeyer | Fixed initialization of arrays in computes/fixes in MANYBODY package | Aug 29 2016 | |||
| 490b3402a786 | Axel Kohlmeyer | optimize twobody term by passing a const reference instead of a pointer | Aug 28 2016 | |||
| ebce76c7f063 | Axel Kohlmeyer | updated and slightly refactored tabulation for vashishta pair style | Aug 28 2016 | |||
| bf59c976f853 | Anders Hafreager/Axel Kohlmeyer | Added curly brackets and spaces for better code readability | Aug 28 2016 | |||
| 06cc38e16cfd | Anders Hafreager/Axel Kohlmeyer | Fixed so tabulated pair_vashishta uses same pair_modify command style as other… | Aug 28 2016 | |||
| 10ec14f0fddf | Anders Hafreager/Axel Kohlmeyer | Remembering to clean up memory with new arrays in vashishta. | Aug 28 2016 | |||
| 82d9f5f5e635 | Anders Hafreager/Axel Kohlmeyer | Added 3-body neighbor list building for faster short range 3 body forces. | Aug 28 2016 | |||
| 944ebdcf44e9 | Anders Hafreager/Axel Kohlmeyer | Added tabulated version of vashishta potential | Aug 28 2016 | |||
| b5836fa49170 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15401 f3b2605a-c512-4ea7… | Jul 30 2016 | |||
| d55f968432a4 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15203 f3b2605a-c512-4ea7… | Jun 18 2016 | |||
| 0f3e4182e869 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15109 f3b2605a-c512-4ea7… | Jun 7 2016 | |||
| 15068b635478 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15100 f3b2605a-c512-4ea7… | Jun 2 2016 | |||
| 876b033ea862 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7… | May 31 2016 | |||
| 212f64d2f16f | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15040 f3b2605a-c512-4ea7… | May 12 2016 | |||
| 997099253b5a | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14911 f3b2605a-c512-4ea7… | Apr 30 2016 | |||
| e18f5a903bba | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14835 f3b2605a-c512-4ea7… | Apr 15 2016 | |||
| 8e36364f5cea | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14805 f3b2605a-c512-4ea7… | Apr 7 2016 | |||
| c1c464d0335d | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14779 f3b2605a-c512-4ea7… | Mar 22 2016 | |||
| 8f3d0f743e69 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14773 f3b2605a-c512-4ea7… | Mar 22 2016 | |||
| 5f6a4fb5d8ba | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14771 f3b2605a-c512-4ea7… | Mar 22 2016 | |||
| 36776f425b93 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14756 f3b2605a-c512-4ea7… | Mar 21 2016 | |||
| 4f50ad2a6a1d | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14687 f3b2605a-c512-4ea7… | Feb 26 2016 | |||
| 468ef144d450 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14602 f3b2605a-c512-4ea7… | Feb 15 2016 | |||
| 70aa37e4c852 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14589 f3b2605a-c512-4ea7… | Feb 15 2016 | |||
| 9e20448834a5 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14582 f3b2605a-c512-4ea7… | Feb 8 2016 | |||
| dd2d454fc442 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14519 f3b2605a-c512-4ea7… | Jan 29 2016 | |||
| 49051197a92e | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14494 f3b2605a-c512-4ea7… | Jan 26 2016 |
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