Commits · aa826081429e3e277c9419d34b94338f57271923 · 郑智淋 / lammps · GitLab

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Jul 15, 2020
- 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
- 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
- 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
- add space for terminating NULL byte in MPIIO dump styles. · f969d9ab
  Axel Kohlmeyer authored Jul 10, 2020
  f969d9ab
- count total number of styles including aliases, suffixes, and undocumented · f307d7f5
  Axel Kohlmeyer authored Jul 09, 2020
  
  f307d7f5
- adjust regex for removed styles to correctly handle command styles · cd0b034c
  Axel Kohlmeyer authored Jul 09, 2020
  
  cd0b034c
- add suppressions for googletest · b3060bc4
  Axel Kohlmeyer authored Jul 09, 2020
  
  b3060bc4
- zero out additionally allocated struct Param storage · e42342ff
  Axel Kohlmeyer authored Jul 09, 2020
  
  e42342ff
- more OpenMPI suppressions · 8359a438
  Axel Kohlmeyer authored Jul 08, 2020
  
  8359a438
- fix initialition issue · c6dc8b54
  Axel Kohlmeyer authored Jul 08, 2020
  
  c6dc8b54
- ewald_order needs to be saved in restart · 9fe0b1cb
  Axel Kohlmeyer authored Jul 08, 2020
  
  9fe0b1cb
- fix memory leak in pair style sw/intel for good · 47788872
  Axel Kohlmeyer authored Jul 08, 2020
  
  47788872
- fix typo · 510d5277
  Axel Kohlmeyer authored Jul 08, 2020
  
  510d5277
- avoid memory leak in pair style sw/intel · b49f0a6a
  Axel Kohlmeyer authored Jul 08, 2020
  
  b49f0a6a
- some more OpenMPI suppressions · 4b2c1f5e
  Axel Kohlmeyer authored Jul 08, 2020
  
  4b2c1f5e
- use fmtlib for writing data file coefficients. use mixed coefficients for PairIJCoeffs · d4da9956
  Axel Kohlmeyer authored Jul 08, 2020
  
  d4da9956

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