Commits · dff2e93e2ac08344ffa1c457bd40b50aa9649e12 · 郑智淋 / lammps · GitLab

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Jul 16, 2020
- Merge pull request #2236 from stanmoore1/kk_qeq_nevery · dff2e93e
  Axel Kohlmeyer authored Jul 15, 2020
  dff2e93e
- Merge branch 'master' of https://github.com/lammps/lammps into kk_qeq_nevery · 71344aaa
  Stan Moore authored Jul 15, 2020
  
  71344aaa
- Merge pull request #2212 from akohlmey/compute-chunk-scalar · 0105d1ca
  Axel Kohlmeyer authored Jul 15, 2020
  0105d1ca
- Merge pull request #2218 from lammps/reset-molecules · 1021f575
  Axel Kohlmeyer authored Jul 15, 2020
  1021f575
- Fix issues in Kokkos fix qeq/reax · a392f212
  Stan Moore authored Jul 15, 2020
  
  a392f212
- add recently added names to false positives list · 8949b2f1
  Axel Kohlmeyer authored Jul 15, 2020
  
  8949b2f1
- Merge pull request #2231 from stanmoore1/reax_hybrid · 7a312ca8
  Axel Kohlmeyer authored Jul 15, 2020
  7a312ca8
- Merge pull request #2234 from akohlmey/collected-small-fixes · 4cbe0954
  Axel Kohlmeyer authored Jul 15, 2020
  4cbe0954
- Add missing sync · 74aa1d48
  Stan Moore authored Jul 15, 2020
  
  74aa1d48
Jul 15, 2020
- use fmtlib to remove BIGINT_FORMAT · b37b45c8
  Axel Kohlmeyer authored Jul 15, 2020
  
  b37b45c8
- print warning for unknown/unsupported CUDA versions · aa826081
  Axel Kohlmeyer authored Jul 15, 2020
  
  aa826081
- update CMake script for GPU package to include handling of Arch 8.0 and CUDA 11 · a082895b
  Axel Kohlmeyer authored Jul 15, 2020
  
  a082895b
- guard better against 32-bit overflows for reax/c lists · 2580ca78
  Axel Kohlmeyer authored Jul 15, 2020
  
  2580ca78
- don't use error class if pointer variable has not been initialized · e3818f03
  Axel Kohlmeyer authored Jul 15, 2020
  
  e3818f03
- update intel compiler requirements and document alignment issues · d37bb0fd
  Axel Kohlmeyer authored Jul 14, 2020
  
  d37bb0fd
- Merge branch 'master' into collected-small-fixes · 1ddd8aa9
  Axel Kohlmeyer authored Jul 14, 2020
  
  1ddd8aa9
Jul 14, 2020
- Don't need virtual keyword · dcbdc745
  Stan Moore authored Jul 14, 2020
  
  dcbdc745
- Fix issue with Kokkos ReaxFF and pair hybrid · 001dcb6b
  Stan Moore authored Jul 14, 2020
  
  001dcb6b
- Merge pull request #2229 from ellio167/pair_kim_before_box · 9068d17a
  Axel Kohlmeyer authored Jul 14, 2020
  9068d17a
- simplify and make more readable using utils:: functions · e5d532c2
  Axel Kohlmeyer authored Jul 13, 2020
  
  e5d532c2
- tweak output format · 40e3fcd7
  Axel Kohlmeyer authored Jul 13, 2020
  
  40e3fcd7
- remove unused class members · 46675361
  Axel Kohlmeyer authored Jul 13, 2020
  
  46675361
- tweak box output format to include decimal point · 315c829b
  Axel Kohlmeyer authored Jul 13, 2020
  
  315c829b
- consistent initialization and setting of _nthreads and comm->nthreads · c589dd58
  Axel Kohlmeyer authored Jul 13, 2020
  
  c589dd58
- make sure _need_tag is initialized · 6c28adcf
  Axel Kohlmeyer authored Jul 13, 2020
  
  6c28adcf
Jul 13, 2020
- use references when creating styles · da66516d
  Axel Kohlmeyer authored Jul 13, 2020
  
  da66516d
- paranoia · 3847a300
  Axel Kohlmeyer authored Jul 12, 2020
  
  3847a300
- simplify fix generation for package commands · f8ad39e7
  Axel Kohlmeyer authored Jul 12, 2020
  
  f8ad39e7
- Merge branch 'master' into reset-molecules · 1c5c2d8f
  Axel Kohlmeyer authored Jul 12, 2020
  
  1c5c2d8f
- update all force style reference results after refactoring of test codes · db289ba0
  Axel Kohlmeyer authored Jul 12, 2020
  
  db289ba0
- rename test programs to be consistent with the other programs in the unittest tree · 24b5cd7d
  Axel Kohlmeyer authored Jul 12, 2020
  
  24b5cd7d
- refactor force-style tester programs to get rid of stringstream and local buffers · 9cbb2e9d
  Axel Kohlmeyer authored Jul 12, 2020
  9cbb2e9d
- add test for pair style kim · 38011f6a
  Axel Kohlmeyer authored Jul 12, 2020
  
  38011f6a
- Merge branch 'pair_kim_before_box' of github.com:ellio167/lammps into collected-small-fixes · b65f6b3b
  Axel Kohlmeyer authored Jul 12, 2020
  
  b65f6b3b
- update output formatting · ed1bdb8e
  Axel Kohlmeyer authored Jul 12, 2020
  
  ed1bdb8e
- Update pair_kim.cpp so settings() may come before box is defined · 66274e78
  Ryan S. Elliott authored Jul 12, 2020
  66274e78
Jul 12, 2020
- tweak output formatting · 38d9c0be
  Axel Kohlmeyer authored Jul 11, 2020
  
  38d9c0be
- refactor using fmtlib and utils:: · 9e1d560f
  Axel Kohlmeyer authored Jul 11, 2020
  
  9e1d560f
- Merge pull request #2227 from akohlmey/collected-small-fixes · 284b1618
  Axel Kohlmeyer authored Jul 11, 2020
  284b1618
- may not use pair_style kim before box is defined · 83291fdd
  Axel Kohlmeyer authored Jul 11, 2020
  83291fdd

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