Commits · 37bb1694999c555a9b9a28a14ca010c76a0eb466 · tbgl / tools / arbd · GitLab

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Nov 07, 2022
- Add NVTX · 37bb1694
  cmaffeo2 authored 2 years ago
  
  37bb1694
Nov 03, 2022
- Move common.h to namd_common.h to avoid confusion · 82a752d1
  cmaffeo2 authored 2 years ago
  
  82a752d1
- Fix CMake optimization levels · 695ba965
  cmaffeo2 authored 2 years ago
  
  695ba965
- Add debug and other options to CMake file · 6b61039e
  cmaffeo2 authored 2 years ago
  
  6b61039e
- Fix indentation for CMake · 65d25f8e
  cmaffeo2 authored 2 years ago
  
  65d25f8e
Nov 02, 2022
- Initial port to CMake build system · 32e3ef4b
  cmaffeo2 authored 2 years ago
  
  32e3ef4b
- Use constexpr in a few instances instead of #define · 7cfdd47f
  cmaffeo2 authored 2 years ago
  
  7cfdd47f
Oct 31, 2022
- Fix crashes caused by unneccesary updateParticleList call prior to RB attached... · 05ba8652
  cmaffeo2 authored 2 years ago
  
  Fix crashes caused by unneccesary updateParticleList call prior to RB attached particle update and improper initialization of atomic indicies for RB attached particles
  05ba8652
- Added initializeParticleLists() back into RBC initialization, reverting part of commit 8e56d1c9 · 9b793d12
  cmaffeo2 authored 3 years ago
  
  9b793d12
- Ensure 'particle' or 'rigidbody' keywords found in .bd file before processing... · 84234d38
  cmaffeo2 authored 3 years ago
  
  Ensure 'particle' or 'rigidbody' keywords found in .bd file before processing subkeywords; move grid boundary condition into BrownianParitcleType; use constexpr instead of #define in a few spots
  84234d38
May 08, 2021
- Fixed host deletion of device-allocated pointer introduced in commit 019a4049 · 7b388ccf
  cmaffeo2 authored 3 years ago
  
  7b388ccf
May 07, 2021
- Commented development print statement · d26d3891
  cmaffeo2 authored 3 years ago
  
  d26d3891
May 05, 2021
- Grid-Grid torque calculation now correctly handles wrapping · 7ac4cdf8
  cmaffeo2 authored 3 years ago
  
  7ac4cdf8
May 04, 2021
- Removed commented code · bd134e1d
  cmaffeo2 authored 3 years ago
  
  bd134e1d
Apr 30, 2021
- Small bugfixes; the code is now minimally tested and seems to work · cceb53ec
  cmaffeo2 authored 3 years ago
  
  cceb53ec
Apr 27, 2021
- Moved force evaluation code from integration kernels to inlined function · a8971c58
  cmaffeo2 authored 3 years ago
  
  a8971c58
- Compute nonbonded interactions for RB attached particles · 069ec5e6
  cmaffeo2 authored 3 years ago
  
  069ec5e6
- Many compile-time bugs fixed, some conceptual issues addressed · 1e62d8ae
  cmaffeo2 authored 3 years ago
  
  1e62d8ae
- First complete but untested implementation · 8e56d1c9
  cmaffeo2 authored 3 years ago
  
  8e56d1c9
Apr 26, 2021
- Initial implementation of rigid-body attached particles in main run loop · 5c6b6ea0
  cmaffeo2 authored 3 years ago
  
  5c6b6ea0
Apr 25, 2021
- Initial implementation of .bd file keywords to attach point particles to rigid bodies · 4d7b1a99
  cmaffeo2 authored 3 years ago
  
  4d7b1a99
Apr 16, 2021
- Add restartRBCoordinates keyword and .rigid file reader · 22c02ee0
  cmaffeo2 authored 3 years ago
  
  22c02ee0
Apr 01, 2021
- Share pmf grids between rigid body types · f4bba8fa
  cmaffeo2 authored 3 years ago
  
  f4bba8fa
- Fixed gpuErrchk #undef · 57690ab7
  cmaffeo2 authored 3 years ago
  
  57690ab7
- Added BaseGrid.copy_to_cuda() to streamline memory copies · b42e33d7
  cmaffeo2 authored 3 years ago
  
  b42e33d7
- Removed extraneous nynz attribute from BaseGrid · e7d8cdcd
  cmaffeo2 authored 3 years ago
  
  e7d8cdcd
Mar 02, 2021
- Fix typo in Restraint constructor: int k => float k · d4c9d766
  Will Kaufhold authored 4 years ago and cmaffeo2 committed 4 years ago
  
  d4c9d766
Feb 05, 2021
- Fixed groupSitee indexing, added anotehr device sync, included some... · 66489b8c
  cmaffeo2 authored 4 years ago
  
  Fixed groupSitee indexing, added anotehr device sync, included some (commented) printf lines for debugging
  66489b8c
Feb 04, 2021
- Use device sync to control flow of groupSites kernels · 57eb95c0
  cmaffeo2 authored 4 years ago
  
  57eb95c0
- Initial implementation of group sites · bcbc3e3f
  cmaffeo2 authored 4 years ago
  
  bcbc3e3f
- Fixed revert · 0ca6b16a
  cmaffeo2 authored 4 years ago
  
  0ca6b16a
- Revert "Merge branch 'feat/bondangle' into release" · 29535488
  cmaffeo2 authored 4 years ago
  
  This reverts commit c6c19c64, reversing changes made to c195bf09.
  29535488
Jan 06, 2021
- Macros to make NCCL optional · 98b2a95f
  cmaffeo2 authored 4 years ago
  
  98b2a95f
- Fixed -g argument so more than two GPUs can be provided · 176bbfab
  cmaffeo2 authored 4 years ago
  
  176bbfab
- Fixed nccl_reduce · 7aba75b5
  cmaffeo2 authored 4 years ago
  
  7aba75b5
- Added profileStart to GrandBrownTown.cu and allowed nccl_broadcast to overlap... · 5bb84f6f
  cmaffeo2 authored 4 years ago
  
  Added profileStart to GrandBrownTown.cu and allowed nccl_broadcast to overlap with computeForce on GPU 0
  5bb84f6f
- Correctly free memory in Configuration.cpp for bondAngles · 90c0a68a
  cmaffeo2 authored 4 years ago
  
  90c0a68a
- Changed code slightly in attempt to mitigate impact of main loop when single GPU is used · c19ddc35
  cmaffeo2 authored 4 years ago
  
  c19ddc35
- Added convenience functions to TabulatePotential, fixed small issue with BondTable_d initialization · fec86348
  cmaffeo2 authored 4 years ago
  
  fec86348
- tmp/incomplete commit; simplifying TabulatedPotential and fixing allocation of tablePot_d · d3f94a76
  cmaffeo2 authored 4 years ago
  
  d3f94a76