Commits · 490cc9124891e3f8be3b80197ee5caf2eadbbbda · tsoc / openmm

01 Nov, 2012 1 commit
- Fixed lots of bugs found by mixed/double precision test cases · 490cc912
  Peter Eastman authored Nov 01, 2012
  
  490cc912
31 Oct, 2012 1 commit
- OpenCL and CUDA tests are run three times, once for each precision model · 3c8adf0c
  Peter Eastman authored Oct 31, 2012
  
  3c8adf0c
30 Oct, 2012 7 commits
- Created serialization proxy for CustomCompoundBondForce (see bug 1712) · 6f4ec6b6
  Peter Eastman authored Oct 30, 2012
  
  6f4ec6b6
- Added Context::applyVelocityConstraints() and Context::setVelocitiesToTemperature() · 8cc22e17
  Peter Eastman authored Oct 30, 2012
  
  8cc22e17
- fixes WINDOWS_EXPORT if compiling shared DLLs on windows · d253ef4f
  Yutong Zhao authored Oct 30, 2012
  
  d253ef4f
- Patched in #ifdef to fix __cdecl and __stdcall FncPtr incompatibilities. · 15387c32
  Yutong Zhao authored Oct 30, 2012
  
  15387c32
- Fixed compilation errors · 4e280d49
  Peter Eastman authored Oct 30, 2012
  
  4e280d49
- Added AMOEBA PME for Reference platoform · 85eeb490
  Mark Friedrichs authored Oct 30, 2012
  
  85eeb490
- Fixed bug where MonteCarloBarostat would cause molecules to be reordered (see bug 1753) · bcd378a5
  Peter Eastman authored Oct 30, 2012
  
  bcd378a5
26 Oct, 2012 1 commit
- Bug fixes · 61bb8786
  Peter Eastman authored Oct 26, 2012
  
  61bb8786
25 Oct, 2012 1 commit
- Kinetic energy is computed by the Integrator so it can adjust for leapfrog displacements · 925b00ec
  Peter Eastman authored Oct 25, 2012
  
  925b00ec
24 Oct, 2012 2 commits
- Throw an exception if the user requests double precision on a device that doesn't support it. · d0432e70
  Peter Eastman authored Oct 24, 2012
  
  d0432e70
- Minor fixes and cleanup · e479d792
  Peter Eastman authored Oct 24, 2012
  
  e479d792
23 Oct, 2012 2 commits
- Fixed compilation error · 772a6850
  Peter Eastman authored Oct 23, 2012
  
  772a6850
- Updated to newer version of OpenCL C++ bindings · 5fb78b59
  Peter Eastman authored Oct 23, 2012
  
  5fb78b59
22 Oct, 2012 3 commits
- When adding solvent, leave less of a gap around the edge · 967347c4
  Peter Eastman authored Oct 22, 2012
  
  967347c4
- Bug fixes · c9d720bb
  Peter Eastman authored Oct 22, 2012
  
  c9d720bb
- SerializationProxy was missing a virtual destructor · 53fec1af
  Peter Eastman authored Oct 22, 2012
  
  53fec1af
20 Oct, 2012 1 commit
- Limit thread block size to avoid exceeding available shared memory · 6d82a920
  Peter Eastman authored Oct 20, 2012
  
  6d82a920
19 Oct, 2012 1 commit
- The test for identical exceptions between nonbonded forces is order insensitive · ff7f1035
  Peter Eastman authored Oct 19, 2012
  
  ff7f1035
18 Oct, 2012 4 commits
- Assorted cleanup and bug fixes · 1de2e2a0
  Peter Eastman authored Oct 18, 2012
  
  1de2e2a0
- CustomNonbondedForce.cpp, CudaNonbondedUtilities.cpp and CudaKernels.cpp are... · 93497df6
  Lee-Ping Wang authored Oct 18, 2012
```
CustomNonbondedForce.cpp, CudaNonbondedUtilities.cpp and CudaKernels.cpp are now fully reverted to 3478.
```
  93497df6
- Rolled back "list sorting" change but kept commented debug printout · a0a0cac3
  Lee-Ping Wang authored Oct 18, 2012
  
  a0a0cac3
- LPW attempted bugfixes: (1) Changed unit multipliers in... · 68593ba6
  Lee-Ping Wang authored Oct 18, 2012
```
LPW attempted bugfixes: (1) Changed unit multipliers in AmoebaVdwForce::getParticleParameters (2) Sorted vectors in exclusionLists so it agrees with atomExclusions
```
  68593ba6
17 Oct, 2012 3 commits
- Checking in file that got missed in last commit · 97516d42
  Peter Eastman authored Oct 17, 2012
  
  97516d42
- Finished implementing double precision for OpenCL · 59f8cf87
  Peter Eastman authored Oct 17, 2012
  
  59f8cf87
- Continuing to implement double precision in OpenCL · c8dac206
  Peter Eastman authored Oct 17, 2012
  
  c8dac206
16 Oct, 2012 2 commits
- Bug fix · 34938e2c
  Peter Eastman authored Oct 16, 2012
  
  34938e2c
- Beginnings of mixed/double precision support in OpenCL · 8d6a2a01
  Peter Eastman authored Oct 16, 2012
  
  8d6a2a01
14 Oct, 2012 1 commit
- Reference implementation for AmoebaGeneralizedKirkwoodForce · a3d5f834
  Mark Friedrichs authored Oct 14, 2012
  
  a3d5f834
12 Oct, 2012 2 commits
- Fixed compilation errors and warnings on Windows · 9fd73edf
  Peter Eastman authored Oct 12, 2012
  
  9fd73edf
- Flush the queue after each time step on Windows to reduce UI lag. · 65c389ff
  Peter Eastman authored Oct 12, 2012
  
  65c389ff
10 Oct, 2012 1 commit

OpenCLArray is no longer templatized and doesn't provide a host buffer. This... · 1107aa83

Peter Eastman authored Oct 10, 2012

OpenCLArray is no longer templatized and doesn't provide a host buffer.  This is in preparation for adding mixed/double precision support.

1107aa83

05 Oct, 2012 2 commits
- Fixed performance bug in mixed precision · 5980100d
  Peter Eastman authored Oct 05, 2012
  
  5980100d
- Eliminated mixed precision accumulation for nonbonded forces, which had negligible benefit · b0161939
  Peter Eastman authored Oct 05, 2012
  
  b0161939
04 Oct, 2012 2 commits
- Bug fix · c34bd3b2
  Peter Eastman authored Oct 04, 2012
  
  c34bd3b2
- Finished implementing mixed precision model · 8cda1b79
  Peter Eastman authored Oct 04, 2012
  
  8cda1b79
02 Oct, 2012 1 commit
- Began implementing new mixed precision model that does integration in double... · 9ad85ebd
  Peter Eastman authored Oct 02, 2012
```
Began implementing new mixed precision model that does integration in double precision and force evaluation in single precision
```
  9ad85ebd
30 Sep, 2012 1 commit
- Modified Reference platform of AmoebaVdwForce to handle PBC, cutoffs, tapering... · 7492dc48
  Mark Friedrichs authored Sep 30, 2012
```
Modified Reference platform of AmoebaVdwForce to handle PBC, cutoffs, tapering and dispersion correction
```
  7492dc48
28 Sep, 2012 1 commit
- Removed the word "harmonic" from lots of places it didn't belong, including class and method names · c6ebf6e2
  Peter Eastman authored Sep 28, 2012
  
  c6ebf6e2