Commits · d6ad6438eb7f8ea3a5b5ec6291adecf971a12dba · tsoc / openmm

06 Apr, 2010 2 commits
- Bug fix · d6ad6438
  Peter Eastman authored Apr 06, 2010
  
  d6ad6438
- Bug fix · 536ebaf7
  Peter Eastman authored Apr 06, 2010
  
  536ebaf7
05 Apr, 2010 1 commit
- Bug fix on ATI processors · aeb5dc66
  Peter Eastman authored Apr 05, 2010
  
  aeb5dc66
01 Apr, 2010 1 commit

All platforms now handle nonbonded exceptions in a consistent way (they ignore... · b97ff259

Peter Eastman authored Apr 01, 2010

All platforms now handle nonbonded exceptions in a consistent way (they ignore cutoffs and periodic boundary conditions).  Also started OpenCL implementation of CustomHbondForce.

b97ff259

31 Mar, 2010 1 commit
- Fix allocation of shared memory for shake kernels · ca63e6d8
  Mark Friedrichs authored Mar 31, 2010
  
  ca63e6d8
30 Mar, 2010 2 commits
- Fixed compilation errors under AMD's OpenCL · 8868141e
  Peter Eastman authored Mar 30, 2010
  
  8868141e
- Fixed bug processing exclusions with Ewald (bug 1085) · 7482534e
  Peter Eastman authored Mar 30, 2010
  
  7482534e
29 Mar, 2010 1 commit
- Fixed compilation error under some versions of gcc · 22736b07
  Peter Eastman authored Mar 29, 2010
  
  22736b07
26 Mar, 2010 3 commits
- Throw an exception if the user includes a GBSAOBCForce but no NonbondedForce (bug 1083) · b9075abe
  Peter Eastman authored Mar 26, 2010
  
  b9075abe
- Bug fix · 26721ca2
  Peter Eastman authored Mar 26, 2010
  
  26721ca2
- Optimization (consolidated two SHAKE related kernels into one) · 845050d4
  Peter Eastman authored Mar 26, 2010
  
  845050d4
25 Mar, 2010 3 commits
- Reduced number of force buffers for GBSA · 08f52358
  Peter Eastman authored Mar 25, 2010
  
  08f52358
- Optimization (clear the force and Born sum buffers in a single kernel) · f5ea8297
  Peter Eastman authored Mar 25, 2010
  
  f5ea8297
- Optimization (reduce bank conflicts) · 2cb112f0
  Peter Eastman authored Mar 25, 2010
  
  2cb112f0
24 Mar, 2010 2 commits
- Removed staticTarget · 8196dbf7
  Mark Friedrichs authored Mar 24, 2010
  
  8196dbf7
- Comment back in ccma loop · 6c47fdcc
  Mark Friedrichs authored Mar 24, 2010
  
  6c47fdcc
23 Mar, 2010 1 commit
- Added static target · 26bf988d
  Mark Friedrichs authored Mar 23, 2010
  
  26bf988d
22 Mar, 2010 4 commits
- Makes Fermi more less work... · 2b581bfd
  Scott Le Grand authored Mar 22, 2010
  
  2b581bfd
- No commit message · 2f1c9531
  Scott Le Grand authored Mar 22, 2010
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  2f1c9531
- No commit message · c85128ac
  Scott Le Grand authored Mar 22, 2010
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  c85128ac
- No commit message · 734d5d67
  Scott Le Grand authored Mar 22, 2010
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  734d5d67
19 Mar, 2010 1 commit
- Update thread counts for Fermi-board · a409f0e8
  Mark Friedrichs authored Mar 19, 2010
  
  a409f0e8
12 Mar, 2010 1 commit
- Added collinear atoms test · 80c69c93
  Mark Friedrichs authored Mar 12, 2010
  
  80c69c93
05 Mar, 2010 2 commits
- Redesigned CustomHbondForce to be more general · be137f98
  Peter Eastman authored Mar 05, 2010
  
  be137f98
- Increased number of thread blocks · 45c23132
  Peter Eastman authored Mar 05, 2010
  
  45c23132
04 Mar, 2010 1 commit
- Bug fixes · 00b5aa4d
  Peter Eastman authored Mar 04, 2010
  
  00b5aa4d
03 Mar, 2010 1 commit
- Bug fix: fields were not being initialized · cdec19f9
  Peter Eastman authored Mar 03, 2010
  
  cdec19f9
24 Feb, 2010 1 commit
- Downgraded recent cmake changes to ghastly compliance with cmake 2.4, for the... · 8d0d1d13
  Christopher Bruns authored Feb 24, 2010
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Downgraded recent cmake changes to ghastly compliance with cmake 2.4, for the benefit of the simtk dart server.
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  8d0d1d13
23 Feb, 2010 3 commits

Modified Cuda FreeEnergy plugin to use a different windows export macro than... · 61092422

Christopher Bruns authored Feb 23, 2010

Modified Cuda FreeEnergy plugin to use a different windows export macro than main openmm library and cuda library.
Modified CUDA_NVCC_FLAGS to be consistent with Peter's latest version in all three locations they are defined.
Added "-Xcompiler '/MD'" to CUDA_NVCC_FLAGS on Windows to avoid link error in Cuda FreeEnergy plugin.

61092422

Bug fix (bug 1051) · 036c3ff4
Peter Eastman authored Feb 23, 2010

036c3ff4
Implemented CustomHbondForce, including reference implementation. · 140081ec
Peter Eastman authored Feb 23, 2010

140081ec

19 Feb, 2010 3 commits
- Less debugging messages when building GPU sniffer. · bb64d130
  Christopher Bruns authored Feb 19, 2010
  
  bb64d130
- Corrected to avoid CUDA tests when cuda-enabled GPU is not present on Windows · c6ccb344
  Christopher Bruns authored Feb 19, 2010
  
  c6ccb344
- Added some cmake to avoid running CUDA tests on non-gpu machines. · 83889f1e
  Christopher Bruns authored Feb 19, 2010
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So far tested only on GPU-having windows machine.
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  83889f1e
11 Feb, 2010 1 commit
- Test cases which may occasionally fail say so in the error message. · 16ea7c75
  Peter Eastman authored Feb 11, 2010
  
  16ea7c75
10 Feb, 2010 4 commits
- Export symbol gpuSetPeriodicBoxSize for Cuda FreeEnergy plugin on windows. · d20a82d1
  Christopher Bruns authored Feb 10, 2010
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Turn default to ON for nightly building Cuda FreeEnergy plugin, since it is desired for pyopenmm release.
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  d20a82d1
- Added an include that was required by some compilers · 7443ceac
  Peter Eastman authored Feb 10, 2010
  
  7443ceac
- BrownianIntegrator scales the friction coefficient by the mass · a34610da
  Peter Eastman authored Feb 10, 2010
  
  a34610da
- Removed some obsolete code · e0821a82
  Peter Eastman authored Feb 10, 2010
  
  e0821a82
09 Feb, 2010 1 commit
- Accumulation of Born force was incorrect in USE_OUTPUT_BUFFER_PER_WARP block... · 70099528
  Mark Friedrichs authored Feb 09, 2010
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Accumulation of Born force was incorrect in USE_OUTPUT_BUFFER_PER_WARP block w/ cell coordinates  x != y
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  70099528