Commits · ba23b627e8409e971b1eea206dc3eaef20baec9b · tsoc / openmm · GitLab

06 May, 2010 4 commits
- Factor of 1/(4*pi*eps0) does not belong in GB/VI nonpolar term · ba23b627
  Mark Friedrichs authored May 06, 2010
  
  ba23b627
- Previous mod was a mistake -- the factor 1/(4*pi*eps0) does not belong in the tau term · 47171144
  Mark Friedrichs authored May 06, 2010
  
  47171144
- Previous mod was a mistake -- the factor 1/(4*pi*eps0) does not belong in the tau term · 6aa03ec8
  Mark Friedrichs authored May 06, 2010
  
  6aa03ec8
- Previous mod was a mistake -- the factor 1/(4*pi*eps0) does not belong in the tau term · 2053e2dd
  Mark Friedrichs authored May 06, 2010
  
  2053e2dd
05 May, 2010 9 commits
- Include missing factor of 138.93548 (1/4*pi*epsilon0) in nonpolar energy expression · 5196c351
  Mark Friedrichs authored May 05, 2010
  
  5196c351
- Include missing factor of 138.93548 (1/4*pi*epsilon0) in nonpolar energy expression: · 1ae5a332
  Mark Friedrichs authored May 05, 2010
  
  1ae5a332
- Added include to get TestReferenceCustomGBForce to compile on Windows. · 0094d14b
  Christopher Bruns authored May 05, 2010
  
  0094d14b
- Turn on default building of OpenCL plugin for all platforms. · f2ad92a4
  Christopher Bruns authored May 05, 2010
```
Unify FindOpenCL.cmake files to one location, under cmake_modules.
Other changes to permit building with nvidia opencl on Windows.
```
  f2ad92a4
- nonpolar tau was missing factor of 138.935485 · 57e0e7e5
  Mark Friedrichs authored May 05, 2010
  
  57e0e7e5
- Added GB/VI test caes · 35be4eb2
  Mark Friedrichs authored May 05, 2010
  
  35be4eb2
- Added OPENMM_EXPORT to various OpenCL platform headers · 89870651
  Peter Eastman authored May 05, 2010
  
  89870651
- CustomGBForce allows single-particle values to depend on position · 43e6e68c
  Peter Eastman authored May 05, 2010
  
  43e6e68c
- Updated to latest version of cl.hpp · 74ef687d
  Peter Eastman authored May 05, 2010
  
  74ef687d
04 May, 2010 2 commits
- Reverted the changes from revision 2214, which triggered a bug in the ATI compiler · a8ceded2
  Peter Eastman authored May 04, 2010
  
  a8ceded2
- Fixed bug in computing chain rule terms for CustomGBForce · 1763a764
  Peter Eastman authored May 04, 2010
  
  1763a764
01 May, 2010 1 commit
- Corrected the syntax for the reqd_work_group_size attribute · e918cb6f
  Peter Eastman authored May 01, 2010
  
  e918cb6f
30 Apr, 2010 4 commits
- Fixed compilation error under Windows · 1d8517a1
  Peter Eastman authored Apr 30, 2010
  
  1d8517a1
- Minor simplification to nonbonded kernel · 31ed4381
  Peter Eastman authored Apr 30, 2010
  
  31ed4381
- Too much local memory was being requested for the nonbonded kernel, leading to low occupancy · 0dbb8a47
  Peter Eastman authored Apr 30, 2010
  
  0dbb8a47
- Removed debugging code that accidentally got left in · b2c970f4
  Peter Eastman authored Apr 30, 2010
  
  b2c970f4
29 Apr, 2010 3 commits
- Added reqd_work_group_size attribute to some kernels · 5281aba4
  Peter Eastman authored Apr 29, 2010
  
  5281aba4
- Check accuracy of native_ functions and only use them if they are accurate enough · b2960968
  Peter Eastman authored Apr 29, 2010
  
  b2960968
- Eliminated more local memory bank conflicts · a0651b5b
  Peter Eastman authored Apr 29, 2010
  
  a0651b5b
28 Apr, 2010 5 commits
- Reduced bank conflicts in nonbonded kernel · 7b3a8266
  Peter Eastman authored Apr 28, 2010
  
  7b3a8266
- Restructured local memory in nonbonded kernel to reduce bank conflicts · cd6cb66a
  Peter Eastman authored Apr 28, 2010
  
  cd6cb66a
- Removed unnecessary sampler declaration · 466f7ac1
  Peter Eastman authored Apr 28, 2010
  
  466f7ac1
- Switched erfc table to use constant memory instead of texture cache · 3344bb7a
  Peter Eastman authored Apr 28, 2010
  
  3344bb7a
- Optimization to OpenCL platform: use tabulated values for erfc() · 40891bab
  Peter Eastman authored Apr 28, 2010
  
  40891bab
26 Apr, 2010 3 commits
- Optimizations to OpenCL platform · 3f2c29fb
  Peter Eastman authored Apr 26, 2010
  
  3f2c29fb
- Optimized OpenCL version of CCMA · 62a83f80
  Peter Eastman authored Apr 26, 2010
  
  62a83f80
- Fixed compilation error under Windows · e1a9418d
  Peter Eastman authored Apr 26, 2010
  
  e1a9418d
23 Apr, 2010 4 commits
- Fixed bug in Langevin integration when used with constraints · bd42d039
  Peter Eastman authored Apr 23, 2010
  
  bd42d039
- Removed ALREADY_MODIFIED_PATH variable in gpu sniffer link stanza, which I am... · 906a35f2
  Christopher Bruns authored Apr 23, 2010
```
Removed ALREADY_MODIFIED_PATH variable in gpu sniffer link stanza, which I am pretty sure would not have worked as desired.
```
  906a35f2
- Modified link path in platforms/cuda/CMakeLists.txt to increase likelihood... · f241d05b
  Christopher Bruns authored Apr 23, 2010
```
Modified link path in platforms/cuda/CMakeLists.txt to increase likelihood that CUDA_HAVE_GPU flag will be set.
```
  f241d05b
- Fixed threading bug in CM motion removal · 4a401e78
  Peter Eastman authored Apr 23, 2010
  
  4a401e78
22 Apr, 2010 3 commits
- Bug fix · 39fd6eb6
  Peter Eastman authored Apr 22, 2010
  
  39fd6eb6
- Converted OpenCL platform to use improved Langevin integrator · fee019b0
  Peter Eastman authored Apr 22, 2010
  
  fee019b0
- Converted Cuda platform to use improved Langevin integrator · 8725cede
  Peter Eastman authored Apr 22, 2010
  
  8725cede
21 Apr, 2010 2 commits
- Converted reference implementation of Langevin integrator to use a different algorithm · 75acdad0
  Peter Eastman authored Apr 21, 2010
  
  75acdad0
- Fixed compilation error under Windows · 7f486d6b
  Peter Eastman authored Apr 21, 2010
  
  7f486d6b