Commits · 14260aae13fd27adf20d04ec490945e8b812908f · tbgl / tools / arbd

Aug 21, 2017
- Added option for copying coordinates to all replicas; by default this is on · 14260aae
  cmaffeo2 authored 7 years ago
  
  14260aae
Aug 04, 2017
- Updated README for release · 4b752808
  cmaffeo2 authored 7 years ago
  
  4b752808
Jun 28, 2017
- Fixed bug in dcd writer · 065f3841
  cmaffeo2 authored 7 years ago
  
  065f3841
- Throw error if too many tabulatedFile in config · 21735eb8
  cmaffeo2 authored 7 years ago
  
  21735eb8
Jun 13, 2017
- Fixed multiple bugs relating to the pairlist creation · 9fa8f2cd
  cmaffeo2 authored 7 years ago
  
  9fa8f2cd
Jun 09, 2017
- Fixed bug where replicas were not receiving random forces; removed unneeded... · caae0f05
  cmaffeo2 authored 7 years ago
  
  Fixed bug where replicas were not receiving random forces; removed unneeded restart file writes and memcpy
  caae0f05
- Fixed bug with unallocated arrays when using replicas and angles or dihedrals · c9e2b688
  cmaffeo2 authored 7 years ago
  
  c9e2b688
- Fixed printf warnings for gcc4.8.5 · eec40287
  cmaffeo2 authored 7 years ago
  
  eec40287
- Fixed dihedrals potential wrapping and singularity handling · 38fd85ff
  cmaffeo2 authored 7 years ago
  
  38fd85ff
May 22, 2017
- Changed RB integrator to BD · 193b2737
  cmaffeo2 authored 7 years ago
  
  193b2737
May 12, 2017
- Made revision be automatically included in build · f678e6d9
  cmaffeo2 authored 7 years ago
  
  f678e6d9
May 10, 2017
- Improved configuration.cpp reading exclusions; made BOND REPLACE work as intended (but untested) · a361c004
  cmaffeo2 authored 7 years ago
  
  a361c004
- Added Restaint.h containing struct; this should have been added earlier · e64d31e7
  cmaffeo2 authored 7 years ago
  
  e64d31e7
May 09, 2017
- Fixed wrapping of dihedral potentials and changed how singularities are handled · f1b4393b
  cmaffeo2 authored 7 years ago
  
  f1b4393b
- Added configuration options for specifying system size · add098ff
  cmaffeo2 authored 8 years ago
  
  add098ff
- Made GPU assigment more intuitive · 7e2dc96f
  cmaffeo2 authored 8 years ago
  
  7e2dc96f
Feb 24, 2017
- Made TAGS.sh non-executable · 2284ac9c
  cmaffeo2 authored 8 years ago
  
  2284ac9c
- Added harmonic restraints for beads · 58c75457
  cmaffeo2 authored 8 years ago
  
  58c75457
Feb 23, 2017
- Made ComputeForce class use reference to Configuration during initialization · 99a0a0aa
  cmaffeo2 authored 8 years ago
  
  99a0a0aa
Feb 22, 2017
- Copied VMD cvs versions of imd.C and imd.h and cleaned up unused variable causing compiler warnings · f55f4661
  cmaffeo2 authored 8 years ago
  
  f55f4661
- Cleaned up some printed output · 3d81ef49
  cmaffeo2 authored 8 years ago
  
  3d81ef49
Feb 20, 2017
- Added <cassert> includes · 75c2f3f9
  cmaffeo2 authored 8 years ago
  
  75c2f3f9
Jan 28, 2017
- Removed truncation of bonds · 2f5e29a1
  cmaffeo2 authored 8 years ago
  
  2f5e29a1
Jan 23, 2017
- Fixed bug where exclusions were not being applied · 9f9acb6c
  cmaffeo2 authored 8 years ago
  
  9f9acb6c
Jan 06, 2017
- Fixed bug when number of bonded files in config exceeded 10 · 59f5b5b5
  cmaffeo2 authored 8 years ago
  
  59f5b5b5
- added configuration syntax for specifying gridFileScale for particles · 34d091a1
  cmaffeo2 authored 8 years ago
  
  34d091a1
Dec 16, 2016

cmaffeo2 authored 8 years ago

  (1) PairlistDistance is properly passed on to ComputeForce objects;
  (2) Power of 2 threads are now used in particle-grid force reduction;
  (3) Fixed accidental transpose of threads and blocks in grids' particleList kernel call

4650488b

Dec 10, 2016
- Fixed bug where pairlistDistance in Confugration.cpp was not being used;... · 1cba0920
  cmaffeo2 authored 8 years ago
  
  Fixed bug where pairlistDistance in Confugration.cpp was not being used; problem still remains where CellDecompoisiont ignores pairlistDistance; added IMD forces
  1cba0920
- Fixed minor issues with build system; replaced util.cpp with WKFUtils.cpp · 73138fa3
  cmaffeo2 authored 8 years ago
  
  73138fa3
Nov 29, 2016
- Updated README · ac4f70f6
  cmaffeo2 authored 8 years ago
  
  ac4f70f6
Nov 23, 2016
- Fixed (old) invalid memory access bug in DcdWriter.h; fixed compiler warnings;... · ce5ead84
  cmaffeo2 authored 8 years ago
  
  Fixed (old) invalid memory access bug in DcdWriter.h; fixed compiler warnings; small fix in Makefile's CUDA_PATH finder
  ce5ead84
Nov 11, 2016
- Cleaned up assertion · 6e9ee086
  James Wilson authored 8 years ago
  
  6e9ee086
- Made code compile on OSX · eb7e7f6d
  James Wilson authored 8 years ago
  
  eb7e7f6d
- Improved build scripts · f82dd72c
  cmaffeo2 authored 8 years ago
  
  f82dd72c
Nov 10, 2016
- Updated README, included new smaller test simulation · 0bc64470
  cmaffeo2 authored 8 years ago
  
  0bc64470
- Expanded memory for pairlists, because earlier reduction broke tests/argon · 173dc7e1
  cmaffeo2 authored 8 years ago
  
  173dc7e1
- Fixed argon test · a1e846b5
  cmaffeo2 authored 8 years ago
  
  a1e846b5
- Fixed some TODO comments; renamed binary to arbd · adf9b775
  cmaffeo2 authored 8 years ago
  
  adf9b775
Nov 09, 2016
- Merge branch 'master' of https://gitlab.com/tbgl/arbd · e805bf38
  cmaffeo2 authored 8 years ago
  
  e805bf38
- Removed commented pairlist sorting code · 78ebbf82
  cmaffeo2 authored 8 years ago
  
  78ebbf82