Commits · 4a1e96838155e65cca01223fcd89384f9c861892 · tsoc / openmm

28 Jun, 2011 1 commit
- Optimzations and bug fix for mapping of torque to force for small molecules · 4a1e9683
  Mark Friedrichs authored Jun 28, 2011
  
  4a1e9683
10 Jun, 2011 1 commit
- Bug fix for MI calculation · f01dc8d9
  Mark Friedrichs authored Jun 10, 2011
  
  f01dc8d9
22 Apr, 2011 1 commit
- Removed padding to eliminate shared bank conflicts · 648d38d9
  Mark Friedrichs authored Apr 22, 2011
  
  648d38d9
21 Apr, 2011 1 commit
- Modified thread count for several kernels · b54d7c63
  Mark Friedrichs authored Apr 21, 2011
  
  b54d7c63
20 Apr, 2011 1 commit
- Direct space optimizations · 8a331fb9
  Mark Friedrichs authored Apr 20, 2011
  
  8a331fb9
13 Apr, 2011 3 commits
- Minor optimizations · af4d503a
  Mark Friedrichs authored Apr 13, 2011
  
  af4d503a
- Remove __mul24 calls · d4559528
  Mark Friedrichs authored Apr 13, 2011
  
  d4559528
- Added missing export for Windows · 82a90aac
  Mark Friedrichs authored Apr 13, 2011
  
  82a90aac
08 Apr, 2011 4 commits
- Debug guard around call to kReduceForces · 64b67556
  Mark Friedrichs authored Apr 08, 2011
  
  64b67556
- Added cudaMemcpy for initialization of induced dipoles · be73754b
  Mark Friedrichs authored Apr 08, 2011
  
  be73754b
- Removal of several arrays no longer needed · 6bad9d44
  Mark Friedrichs authored Apr 08, 2011
  
  6bad9d44
- Added support for polarization type='direct' option · b1dc92cc
  Mark Friedrichs authored Apr 08, 2011
```
WCA force now written directly to cuda.force4 array
```
  b1dc92cc
07 Apr, 2011 4 commits
- Torques now mapped to forces only once per force calculation · 1aff5bcb
  Mark Friedrichs authored Apr 07, 2011
  
  1aff5bcb
- Added loop over particles for torque mapping · 101f206d
  Mark Friedrichs authored Apr 07, 2011
  
  101f206d
- Fix for isolated ions · 41abd9fb
  Mark Friedrichs authored Apr 07, 2011
  
  41abd9fb
- Removal of limitation for 'long-range in sequence' covalent bonds · 761d7e17
  Mark Friedrichs authored Apr 07, 2011
```
Reduced memory footprint
```
  761d7e17
31 Mar, 2011 3 commits
- Modify thread setting kCalculateAmoebaCudaMutualInducedField and kCalculateAmoebaCudaFixedEField · c4dae219
  Mark Friedrichs authored Mar 31, 2011
```
Add logging guards 
```
  c4dae219
- Removed logging output · e0741f7b
  Mark Friedrichs authored Mar 31, 2011
  
  e0741f7b
- Added #ifdef guard around output log · a2dc3e23
  Mark Friedrichs authored Mar 31, 2011
  
  a2dc3e23
30 Mar, 2011 1 commit
- Added message regarding issue w/ disulfide bonds · 1bdd330d
  Mark Friedrichs authored Mar 30, 2011
  
  1bdd330d
29 Mar, 2011 3 commits
- Turn off logging · fff7aa03
  Mark Friedrichs authored Mar 29, 2011
  
  fff7aa03
- Output changed to 'Done' if test passes to be consistent w/ other OpenMM unit tests · 4614fe27
  Mark Friedrichs authored Mar 29, 2011
  
  4614fe27
- Turn off debugging code · 09ae36bd
  Mark Friedrichs authored Mar 29, 2011
  
  09ae36bd
27 Mar, 2011 2 commits
- Temp fix for Vdw w/ cutoff · 8d3d9af0
  Mark Friedrichs authored Mar 27, 2011
  
  8d3d9af0
- Remove nonbondElectrostaticThreadsPerBlock, energyOutputBuffers · dd218599
  Mark Friedrichs authored Mar 27, 2011
```
Set nonbondThreadsPerBlock to gpu->sim.nonbond_threads_per_block
```
  dd218599
26 Mar, 2011 1 commit
- Added missing registerPlatforms() functions to plugins · c2fd9512
  Peter Eastman authored Mar 26, 2011
  
  c2fd9512
25 Mar, 2011 1 commit

Fix for particles w/o multipole axis (e.g. ions) · 9298d000

Mark Friedrichs authored Mar 25, 2011

-This line, and th -se below, will be ignored--

M    amoebaCudaGpu.cpp
M    kCalculateAmoebaCudaMapTorques.cu
M    kCalculateAmoebaCudaRotateFrame.cu

9298d000

01 Mar, 2011 1 commit
- Fix for gcc 4.4.x · 05199afa
  Mark Friedrichs authored Mar 01, 2011
  
  05199afa
28 Feb, 2011 1 commit
- Fix for gcc 4.4.x · 0304bced
  Mark Friedrichs authored Feb 28, 2011
  
  0304bced
26 Feb, 2011 1 commit
- Python API wrappers are now part of OpenMM · 65b9d0b6
  Peter Eastman authored Feb 26, 2011
  
  65b9d0b6
23 Feb, 2011 1 commit
- Build universal binaries on OS X · abb19052
  Peter Eastman authored Feb 23, 2011
  
  abb19052
16 Feb, 2011 2 commits
- Refinement of Out-of-plane-bend angle calculation · bfb36258
  Mark Friedrichs authored Feb 16, 2011
  
  bfb36258
- OutOfPlaneBend force fix · b77ab693
  Mark Friedrichs authored Feb 16, 2011
  
  b77ab693
15 Feb, 2011 1 commit
- Minor bug fix for kCalculateAmoebaCudaElectrostatic · 25ce1664
  Mark Friedrichs authored Feb 15, 2011
```
Modified cudaLoadCudaFloatArray() call
Minor optimizations
```
  25ce1664
11 Feb, 2011 2 commits
- Fix for PME energy · 45cc7932
  Mark Friedrichs authored Feb 11, 2011
  
  45cc7932
- PME fixes · 0fe5c905
  Mark Friedrichs authored Feb 11, 2011
```
Converted CUDAStream SysStream[0] and DevStream[0] references to SysData & Devdata
```
  0fe5c905
26 Jan, 2011 1 commit
- Fix to chirla check kernel · dcf76e73
  Mark Friedrichs authored Jan 26, 2011
  
  dcf76e73
25 Jan, 2011 1 commit
- Fixed problem w/ setting of bond offsets · b089a3a1
  Mark Friedrichs authored Jan 25, 2011
  
  b089a3a1
21 Jan, 2011 1 commit
- Fix for torsion torsion initialization · 475f52cb
  Mark Friedrichs authored Jan 21, 2011
  
  475f52cb
20 Jan, 2011 1 commit
- Warp/non-warp calls were reversed in kCalculateAmoebaCudaKirkwood · 132a94bc
  Mark Friedrichs authored Jan 20, 2011
  
  132a94bc