Commits · 7bf5286243df44f0f2c7445e93e7c2e55dcc80ea · tsoc / openmm · GitLab

21 Jun, 2010 1 commit
- Fixed bug where MonteCarloBarostat would leave molecules seeming to be outside... · 7bf52862
  Peter Eastman authored Jun 21, 2010
```
Fixed bug where MonteCarloBarostat would leave molecules seeming to be outside the first periodic box
```
  7bf52862
18 Jun, 2010 1 commit
- Implemented long range dispersion correction · 5228a07e
  Peter Eastman authored Jun 18, 2010
  
  5228a07e
10 Jun, 2010 1 commit
- Major optimizations to PME performance · 98c30a3f
  Peter Eastman authored Jun 10, 2010
  
  98c30a3f
09 Jun, 2010 2 commits
- Fixed bug in PME when atoms were far outside the periodic box (see bug 1144) · b880b5d9
  Peter Eastman authored Jun 09, 2010
  
  b880b5d9
- Fixed bugs in CustomGBForce · ba2503b5
  Peter Eastman authored Jun 09, 2010
  
  ba2503b5
07 Jun, 2010 3 commits
- Minor optimization to evaluating custom expressions · 454f9c52
  Peter Eastman authored Jun 07, 2010
  
  454f9c52
- Fixed bug introduced by previous checkin · c799ea08
  Peter Eastman authored Jun 07, 2010
  
  c799ea08
- Minor optimizations to OpenCL · bd7cce70
  Peter Eastman authored Jun 07, 2010
  
  bd7cce70
02 Jun, 2010 1 commit
- Fixed bugs related to exclusions in CustomGBForce · 1ace7814
  Peter Eastman authored Jun 02, 2010
  
  1ace7814
01 Jun, 2010 2 commits
- Allow multiple buffers to be cleared by a single kernel, improving performance on small systems. · ef8a3447
  Peter Eastman authored Jun 01, 2010
  
  ef8a3447
- Fixed a problem with numerical precision that sometimes prevented SHAKE clusters being recognized · 94a151b1
  Peter Eastman authored Jun 01, 2010
  
  94a151b1
26 May, 2010 1 commit
- Fixed a field that was not getting initialized · 00eec5ea
  Peter Eastman authored May 26, 2010
  
  00eec5ea
25 May, 2010 1 commit
- Bug fixes to CustomGBForce · bc025a7b
  Peter Eastman authored May 25, 2010
  
  bc025a7b
22 May, 2010 1 commit
- Fixed some compilation warnings · 729bcde9
  Peter Eastman authored May 22, 2010
  
  729bcde9
21 May, 2010 1 commit
- Fixed compilation error on some OpenCL implementations · 5d4ff603
  Peter Eastman authored May 21, 2010
  
  5d4ff603
17 May, 2010 1 commit
- Restructured API for periodic box size so it is now queried from State rather than Context · 87542608
  Peter Eastman authored May 17, 2010
  
  87542608
15 May, 2010 1 commit
- Created CUDA implementation of MonteCarloBarostat · 607f2b6a
  Peter Eastman authored May 15, 2010
  
  607f2b6a
14 May, 2010 1 commit
- Fixed problems in MonteCarloBarostat and created OpenCL implementation · 70ca43ad
  Peter Eastman authored May 14, 2010
  
  70ca43ad
07 May, 2010 1 commit
- Periodic box dimensions can be changed in the middle of a simulation · bcc6216d
  Peter Eastman authored May 07, 2010
  
  bcc6216d
05 May, 2010 4 commits
- 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
- 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 2 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