Graphlammm-devel
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lammm-devel
History Graph
History Graph
| Commit | Author | Details | Committed | ||||
|---|---|---|---|---|---|---|---|
| a71f5a0c20f7 | Trung Nguyen | Enabled again neigh no with tpa > 1 for 3-body gpu styles for backward… | Jul 23 2017 | ||||
| 3d1d0c58c732 | Trung Nguyen | Cleaned up 3-body gpu styles, and fixed a bug for tersoff/zbl/gpu. There is a… | Jul 21 2017 | ||||
| cdac5f496c53 | Trung Nguyen | Built 3-body short neighbor list for the 3-body kernels using per-pair cutoffs… | Jul 11 2017 | ||||
| 8c9db3ea0010 | Trung Nguyen | Built 2-body short neighbor list and used for 2-body kernels in tersoff gpu… | Jul 11 2017 | ||||
| ea2b01e83b91 | Trung Nguyen | Refactored 3-body gpu styles to remove code duplication | Jul 9 2017 | ||||
| 34fe2273f64b | Trung Nguyen | Added short neighbor list implementation for tersoff/zbl/gpu and tersoff/mod/gpu | Jul 8 2017 | ||||
| 77c60189b8cd | Trung Nguyen | Minor cleanups for tersoff/gpu | Jul 8 2017 | ||||
| 1c6533e53df2 | Trung Nguyen | Working on short neighbor list for tersoff/gpu | Jul 8 2017 | ||||
| 68206079da39 | Trung Nguyen | Supported short neighbor lists for 3-body kernels in sw/gpu and vashishta/gpu | Jul 7 2017 | ||||
| 433937994877 | Steve Plimpton | patch 6Jul17 | Jul 6 2017 | ||||
| 87af3b1fd982 | sjplimp/GitHub | Merge pull request #564 from lammps/fix-external | Jul 6 2017 | ||||
| 042397120500 | Axel Kohlmeyer | whitespace cleanup | Jul 6 2017 | ||||
| 4ee7c6f5caa8 | Axel Kohlmeyer | remove code without effect | Jul 6 2017 | ||||
| 7f63c09667ff | Axel Kohlmeyer | correct comment for Fix::ev_setup() | Jul 6 2017 | ||||
| a5234d7aeaf5 | Axel Kohlmeyer | fix bug reported by richard berger via https://ci.lammps. | Jul 6 2017 | ||||
| be8360ac4bd8 | sjplimp/GitHub | Merge pull request #562 from lammps/fix-external | Jul 5 2017 | ||||
| 4de9cec1b63b | Axel Kohlmeyer | make old_velocities allocation safer while retaining the test for nlocal | Jul 5 2017 | ||||
| 09ad29342555 | Axel Kohlmeyer | remove dead code | Jul 5 2017 | ||||
| e625e7917190 | Axel Kohlmeyer | safer handling of processors w/o local atoms | Jul 5 2017 | ||||
| f1088a5003dd | Axel Kohlmeyer | changes requested by @sjplimp | Jul 5 2017 | ||||
| ea4f16bd79df | Steve Plimpton | additional fix external hooks for calling programs | Jul 5 2017 | ||||
| d0a397d6cb2e | sjplimp/GitHub | Merge pull request #559 from lammps/fortran3 | Jul 3 2017 | ||||
| f670dba3d019 | Steve Plimpton | 3rd variant of Fortran wrapper for DFTB+ calling LAMMPS | Jul 3 2017 | ||||
| 6fc0a94e8783 | sjplimp/GitHub | Merge pull request #524 from martok/package-meamc | Jul 3 2017 | ||||
| 5c0c8bb4cdbc | sjplimp/GitHub | Merge pull request #558 from lammps/intel | Jul 3 2017 | ||||
| 9eeb97b039f7 | sjplimp/GitHub | Merge pull request #544 from akohlmey/tip4p-triclinic | Jul 3 2017 | ||||
| 9ca9b5e2ffbd | Axel Kohlmeyer | add authors tag to pull request template | Jul 3 2017 | ||||
| db73eca29f59 | Axel Kohlmeyer | correct example inputs for recent changes to create_bonds command | Jul 3 2017 | ||||
| 2d1941ed9b16 | Axel Kohlmeyer | make USER-INTEL compilable again with gcc and without OpenMP active | Jul 3 2017 | ||||
| e634c5a2dec8 | Steve Plimpton | memory allocation bugfix for USER-INTEL pppm from M Brown | Jul 3 2017 | ||||
| 22f3db472321 | Axel Kohlmeyer | remove some dead code and prune argument lists accordingly | Jul 2 2017 | ||||
| a1574fc03d87 | Axel Kohlmeyer | remove unused variables | Jul 1 2017 | ||||
| d68fb1cbb82d | Axel Kohlmeyer | avoid repeated computation of deltaik and deltajk, calls to pow() | Jul 1 2017 | ||||
| 060e32973ef9 | Axel Kohlmeyer | another speedup by folding dsij() into meam_force() | Jul 1 2017 | ||||
| a4a15f24bdc1 | Axel Kohlmeyer | fold screen() function into getscreen() and avoid some repeated operations | Jul 1 2017 | ||||
| 883b7aaa0efc | sjplimp/GitHub | Merge pull request #557 from lammps/create-bonds | Jun 30 2017 | ||||
| 1fff30af90e7 | Axel Kohlmeyer | update or create example outputs for meam and meam/c | Jun 30 2017 | ||||
| a490e04d2402 | Axel Kohlmeyer | add backward compatibility item to pull request template | Jun 30 2017 | ||||
| b445f8eadf67 | Axel Kohlmeyer | spell-check new additions to create_bonds doc page | Jun 30 2017 | ||||
| b79044d4f60f | sjplimp/GitHub | Merge pull request #554 from jewettaij/master | Jun 30 2017 | ||||
| 711afe5062ff | Steve Plimpton | add single options to create_bonds command | Jun 30 2017 | ||||
| 3bf2c602765f | sjplimp/GitHub | Merge pull request #553 from Pakketeretet2/USER-MANIFOLD-gaussian-bump | Jun 30 2017 | ||||
| d5119b2d753a | sjplimp/GitHub | Merge pull request #550 from stanmoore1/kokkos_leakfix | Jun 30 2017 | ||||
| b2b621a2e18b | sjplimp/GitHub | Merge pull request #547 from akohlmey/collected-bugfixes | Jun 30 2017 | ||||
| b5250d11f63c | sjplimp/GitHub | Merge pull request #545 from akohlmey/issue-and-pull-request-templates | Jun 30 2017 | ||||
| 9dad95d10140 | Axel Kohlmeyer | performance improvement through moving inlinable functions to header file | Jun 30 2017 | ||||
| f6faad335cf5 | Axel Kohlmeyer | update documentation for nb3/harmonic pair style according to e-mail to lammps… | Jun 30 2017 | ||||
| 55487047006f | Sebastian Hütter | Move stateless functions to separate module, improve style | Jun 30 2017 | ||||
| e0939ac79577 | Sebastian Hütter | Re-Run clang-format | Jun 30 2017 | ||||
| d5921e9fb9e8 | Axel Kohlmeyer | consolidate and update error message and read_data documentation for the… | Jun 29 2017 | ||||
| aa3f4b76905b | Axel Kohlmeyer | change the handling of reading "extra XXX per atom", so that the final choice… | Jun 29 2017 | ||||
| 38075455b674 | Andrew Jewett | new keywords for read_data: extra/X/per/atoms + changes to docs | Jun 29 2017 | ||||
| fa3063546542 | Andrew Jewett | Revert "added feature to write_data.cpp to support "extra bonds" (angles… | Jun 29 2017 | ||||
| 0c2f7c74be34 | Andrew Jewett | added feature to write_data.cpp to support "extra bonds" (angles,dihedrals… | Jun 28 2017 | ||||
| 91bce7ccf95e | Stefan Paquay | Replaced std::fabs with fabs. | Jun 28 2017 | ||||
| d0470799ac8b | Axel Kohlmeyer | consistently check for all per-atom-type masses being set only when per-atom… | Jun 28 2017 | ||||
| 076990c28a67 | Stefan Paquay | Updated Gaussian bump so that it has a better taper function. | Jun 27 2017 | ||||
| 661e51b6079c | Axel Kohlmeyer | remove non-ascii characters and spell check | Jun 27 2017 | ||||
| d076040471ca | Axel Kohlmeyer | use itemized list instead of paragraphs for links at the top | Jun 27 2017 | ||||
| 2f9c0a3b8efd | Axel Kohlmeyer | more formatting issues addressed | Jun 27 2017 | ||||
| b9d213ee2bfb | Axel Kohlmeyer | update formatting for contributing ToC | Jun 27 2017 | ||||
| fa3c7727e103 | Axel Kohlmeyer | contributing guidelines, issue and pull request template are now feature… | Jun 27 2017 | ||||
| 9fec8a0470bd | Stan Moore | Remove clean_copy function from pair_vashishta_kokkos | Jun 26 2017 | ||||
| b8897765572e | Stan Moore | Fixing memory leak in Kokkos neighborlist | Jun 26 2017 | ||||
| 8fca667e4b7f | Sebastian Hütter | Change indexing of remaining variables and locals | Jun 26 2017 | ||||
| f7077d96726e | Axel Kohlmeyer | Merge branch 'collected-bugfixes' of github.com:akohlmey/lammps into collected… | Jun 26 2017 | ||||
| f89a7266bfef | Axel Kohlmeyer | make USER-INTEL compilable again with gcc and without OpenMP active | Jun 26 2017 | ||||
| 125795566234 | Stefan Paquay | Merge branch 'master' of https://www.github.com/lammps/lammps | Jun 24 2017 | ||||
| 1370385c8c9f | Steve Plimpton | patch 23Jun17 | Jun 24 2017 | ||||
| 2240c3d7d3a8 | sjplimp/GitHub | Merge pull request #548 from lammps/doc-update | Jun 24 2017 | ||||
| 4fcbd58d5a32 | Steve Plimpton | doc page clarifications for CHARMM energy and dipole pre-factors | Jun 23 2017 | ||||
| c2c6dc14588a | Axel Kohlmeyer | remove spurious comment line | Jun 23 2017 | ||||
| 18983c307e96 | Axel Kohlmeyer | fix qeq/reax/omp bugfix from metin | Jun 23 2017 | ||||
| 25a5d12af386 | sjplimp/GitHub | Merge pull request #541 from lammps/charmm | Jun 23 2017 | ||||
| 05fbf9345518 | Axel Kohlmeyer | skip deleting internal data before setup has been run | Jun 23 2017 | ||||
| 73b948dcfc97 | Axel Kohlmeyer | pppm must be fully reinitialized after switching to triclinic box to avoid… | Jun 23 2017 | ||||
| 374eef2b1752 | Axel Kohlmeyer | add first draft of issue template | Jun 23 2017 | ||||
| dc7243838b8c | Axel Kohlmeyer | first draft of a contributor's guide file | Jun 23 2017 | ||||
| 57d5cfede391 | Axel Kohlmeyer | add first draft of a pull request template | Jun 23 2017 | ||||
| feb500b52684 | Axel Kohlmeyer | reword the kspace_modify fftbench keyword docs to reflect the current state (i. | Jun 23 2017 | ||||
| a714b5774132 | Axel Kohlmeyer | make neighbor list reset message for minimization more explicit | Jun 23 2017 | ||||
| c5430b0a2607 | Axel Kohlmeyer | print info messages when changing qqr2e constant in fully CHARMM compatible… | Jun 23 2017 | ||||
| c081d383d1c5 | Stefan Paquay | Merge branch 'master' of https://www.github.com/lammps/lammps | Jun 23 2017 | ||||
| f8364342c238 | Axel Kohlmeyer | port corrected triclinic handling from pppm/tip4p to pppm/tip4p/omp | Jun 23 2017 | ||||
| 488d1b7a79fc | Axel Kohlmeyer | correct find_M() function in pppm/tip4p to properly account for ghost atoms not… | Jun 22 2017 | ||||
| dadd1c8b4d6e | Sebastian Hütter | Remove neigh_f2c/c2f, related cleanup | Jun 22 2017 | ||||
| 60c3f3d64c58 | Steve Plimpton | use CHARMM energy conversion factor with new CHARMM pair styles | Jun 22 2017 | ||||
| 7a4a56985986 | sjplimp/GitHub | Merge pull request #540 from lammps/neighrespa | Jun 22 2017 | ||||
| 4fc3f4f7e563 | sjplimp/GitHub | Merge pull request #538 from akohlmey/collected-small-changes | Jun 22 2017 | ||||
| f092da80a959 | Sebastian Hütter | Fix some shadowing warnings | Jun 22 2017 | ||||
| b0ddabbcde94 | Axel Kohlmeyer | update examples for fix filter/corotate to comply with new CHARMM restrictions | Jun 22 2017 | ||||
| b9029ada7785 | Axel Kohlmeyer | fix bug in incorrect use of O coordinate instead of M coordinate in pppm/tip4p | Jun 22 2017 | ||||
| de3157f720b3 | Axel Kohlmeyer | document new restrictions to CHARMM compatible dihedral styles | Jun 22 2017 | ||||
| 0c6a7517511b | Axel Kohlmeyer | may check for 1-4 scaling factors in CHARMM dihedral styles only when… | Jun 22 2017 | ||||
| 612b44a8951e | Axel Kohlmeyer | enforce using 'special_bonds charmm' for dihedral styles charmm and charmmfsw | Jun 22 2017 | ||||
| 684b7334a56c | Axel Kohlmeyer | enforce that CHARMM dihedral styles are run at the same r-RESPA level as pair | Jun 22 2017 | ||||
| 1fc2eb1e3e4b | Steve Plimpton | fix issue with rRESPA inner/middle neighbor lists | Jun 21 2017 | ||||
| e69ef56f108e | sjplimp/GitHub | Merge pull request #539 from lammps/neighsize | Jun 21 2017 | ||||
| 7dc380b113d8 | Steve Plimpton | insure compute pair/property local will use a copy of granular neigh list | Jun 21 2017 | ||||
| f47aaa5f3c9b | Stefan Paquay | Merge branch 'master' of https://www.github.com/lammps/lammps | Jun 21 2017 |
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