Commits · 7c1846a8edc32100b77a401bebb249167758ab22 · tsoc / openmm · GitLab

31 Aug, 2010 1 commit
- Use double precision when available to increase integration accuracy · 7c1846a8
  Peter Eastman authored Aug 31, 2010
  
  7c1846a8
28 Aug, 2010 1 commit
- AndersenThermostat works correctly with constraints (see bug 1319) · d9941f47
  Peter Eastman authored Aug 28, 2010
  
  d9941f47
25 Aug, 2010 1 commit
- Allow the neighbor list arrays to grow if the initial sizes are too small · a5e4de14
  Peter Eastman authored Aug 25, 2010
  
  a5e4de14
23 Aug, 2010 1 commit
- Finished changes to reduce memory use for large systems · 839f9a81
  Peter Eastman authored Aug 23, 2010
  
  839f9a81
20 Aug, 2010 1 commit
- Continuing changes to reduce memory use for large systems · a8fe9cea
  Peter Eastman authored Aug 20, 2010
  
  a8fe9cea
19 Aug, 2010 1 commit
- Continuing changes to reduce memory use for large systems · 22078b69
  Peter Eastman authored Aug 19, 2010
  
  22078b69
18 Aug, 2010 1 commit
- Beginning of changes to reduce memory use for large systems · 9a4e2b02
  Peter Eastman authored Aug 18, 2010
  
  9a4e2b02
23 Jul, 2010 1 commit
- Optimization for ATI: replaced if's with predication · 98b09e6f
  Peter Eastman authored Jul 23, 2010
  
  98b09e6f
21 Jul, 2010 2 commits
- Replaced a few more divisions by RECIP() · b8c624fa
  Peter Eastman authored Jul 21, 2010
  
  b8c624fa
- Minor optimization: replaced a few divisions by RECIP() calls · 43d61cd1
  Peter Eastman authored Jul 21, 2010
  
  43d61cd1
20 Jul, 2010 1 commit
- Use native_exp and native_log when they are sufficiently accurate · c87cee06
  Peter Eastman authored Jul 20, 2010
  
  c87cee06
19 Jul, 2010 1 commit
- Created OpenCL implementation of CMAPTorsionForce · 258fd0f1
  Peter Eastman authored Jul 19, 2010
  
  258fd0f1
08 Jul, 2010 1 commit
- Fixed bug that caused some interactions to be incorrectly excluded from Born sum · 1b56ffd8
  Peter Eastman authored Jul 08, 2010
  
  1b56ffd8
07 Jul, 2010 2 commits
- Fixed bug in identifying exclusions · e3142025
  Peter Eastman authored Jul 07, 2010
  
  e3142025
- Fixed bug in identifying exclusions · b41d77a9
  Peter Eastman authored Jul 07, 2010
  
  b41d77a9
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 2 commits
- 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 1 commit
- Allow multiple buffers to be cleared by a single kernel, improving performance on small systems. · ef8a3447
  Peter Eastman authored Jun 01, 2010
  
  ef8a3447
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 1 commit
- CustomGBForce allows single-particle values to depend on position · 43e6e68c
  Peter Eastman authored May 05, 2010
  
  43e6e68c
04 May, 2010 1 commit
- Reverted the changes from revision 2214, which triggered a bug in the ATI compiler · a8ceded2
  Peter Eastman authored May 04, 2010
  
  a8ceded2
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 2 commits
- Minor simplification to nonbonded kernel · 31ed4381
  Peter Eastman authored Apr 30, 2010
  
  31ed4381
- 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