Commits · f5ccdb607680854d01687b98e57a57faebfb684f · tsoc / openmm

11 Apr, 2012 1 commit
- Minor optimization · f5ccdb60
  Mark Friedrichs authored Apr 11, 2012
  
  f5ccdb60
05 Apr, 2012 1 commit
- successive over-relaxation factor changed from 0.70 to 0.55 (latest TINKER valueO · cda5830c
  Mark Friedrichs authored Apr 05, 2012
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fixed problem w/ storage of PME induced dipoles
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  cda5830c
27 Jan, 2012 1 commit
- Renamed math functions in Cuda kernels to single-precision equivalent [cos() -> cosf()] · 470c9b7f
  Mark Friedrichs authored Jan 27, 2012
  
  470c9b7f
06 Jan, 2012 1 commit
- Replaced exit() with exceptions · 36f6f9e6
  Mark Friedrichs authored Jan 06, 2012
  
  36f6f9e6
23 Nov, 2011 1 commit
- Added copyright · 2b508482
  Mark Friedrichs authored Nov 23, 2011
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Removed debugging code
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  2b508482
01 Jul, 2011 1 commit

Removed amoebaGpu.psWorkUnit stream · 548efdfb

Mark Friedrichs authored Jul 01, 2011

Fixed problem w/ AmoebaVdwForce.areParticlesIdentical() that was preventing particles from being reordered

548efdfb

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
20 Apr, 2011 1 commit
- Direct space optimizations · 8a331fb9
  Mark Friedrichs authored Apr 20, 2011
  
  8a331fb9
13 Apr, 2011 1 commit
- Minor optimizations · af4d503a
  Mark Friedrichs authored Apr 13, 2011
  
  af4d503a
08 Apr, 2011 3 commits
- 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
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WCA force now written directly to cuda.force4 array
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  b1dc92cc
07 Apr, 2011 2 commits
- Torques now mapped to forces only once per force calculation · 1aff5bcb
  Mark Friedrichs authored Apr 07, 2011
  
  1aff5bcb
- Removal of limitation for 'long-range in sequence' covalent bonds · 761d7e17
  Mark Friedrichs authored Apr 07, 2011
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Reduced memory footprint
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  761d7e17
31 Mar, 2011 2 commits
- Modify thread setting kCalculateAmoebaCudaMutualInducedField and kCalculateAmoebaCudaFixedEField · c4dae219
  Mark Friedrichs authored Mar 31, 2011
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Add logging guards 
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  c4dae219
- Removed logging output · e0741f7b
  Mark Friedrichs authored Mar 31, 2011
  
  e0741f7b
29 Mar, 2011 1 commit
- Turn off debugging code · 09ae36bd
  Mark Friedrichs authored Mar 29, 2011
  
  09ae36bd
27 Mar, 2011 1 commit
- Remove nonbondElectrostaticThreadsPerBlock, energyOutputBuffers · dd218599
  Mark Friedrichs authored Mar 27, 2011
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Set nonbondThreadsPerBlock to gpu->sim.nonbond_threads_per_block
```
  dd218599
15 Feb, 2011 1 commit
- Minor bug fix for kCalculateAmoebaCudaElectrostatic · 25ce1664
  Mark Friedrichs authored Feb 15, 2011
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Modified cudaLoadCudaFloatArray() call
Minor optimizations
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  25ce1664
11 Feb, 2011 1 commit

PME fixes · 0fe5c905

Mark Friedrichs authored Feb 11, 2011

Converted CUDAStream SysStream[0] and DevStream[0] references to SysData & Devdata

0fe5c905

18 Jan, 2011 1 commit
- Fixed problems on compute level 1.2 GPUs · 81cd9f5f
  Peter Eastman authored Jan 18, 2011
  
  81cd9f5f
07 Jan, 2011 1 commit
- Renamed OpenMMAmoeba,h to AmoebaOpenMM for consistency w/ other plugin · b90e80ff
  Mark Friedrichs authored Jan 07, 2011
  
  b90e80ff
05 Jan, 2011 1 commit
- Fixed bug in direct PME · 4d763c4d
  Mark Friedrichs authored Jan 05, 2011
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Added diagnostics for handling reorder of atoms
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  4d763c4d
13 Dec, 2010 1 commit
- Debye constant was set for kcal/A units; updated to kJ/nm units · ce0cc4e0
  Mark Friedrichs authored Dec 13, 2010
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Bug in Urey-Bradley force calculation fixed
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  ce0cc4e0
09 Oct, 2010 1 commit
- Cutoffs/PBC for Vdw force · b8e12104
  Mark Friedrichs authored Oct 09, 2010
  
  b8e12104
07 Oct, 2010 2 commits
- Optimizations to PME · 408469c3
  Peter Eastman authored Oct 07, 2010
  
  408469c3
- Optimizations to PME direct space computation · 92a338cf
  Peter Eastman authored Oct 07, 2010
  
  92a338cf
06 Oct, 2010 2 commits
- Fix for direct PME · b20978e1
  Mark Friedrichs authored Oct 06, 2010
  
  b20978e1
- Mods for direct PME · a9054686
  Mark Friedrichs authored Oct 06, 2010
  
  a9054686
01 Oct, 2010 1 commit
- PME mods · 6b0ad778
  Mark Friedrichs authored Oct 01, 2010
  
  6b0ad778
15 Sep, 2010 1 commit
- Bug fixes to PME reciprocal space calculation · 227aa72a
  Peter Eastman authored Sep 15, 2010
  
  227aa72a
14 Sep, 2010 1 commit
- Continue PME · 42d5b80a
  Mark Friedrichs authored Sep 14, 2010
  
  42d5b80a
13 Sep, 2010 2 commits
- Direct space PME · 2ef05285
  Mark Friedrichs authored Sep 13, 2010
  
  2ef05285
- AmoebaCudaPmeMutualInducedField · c22f00cf
  Mark Friedrichs authored Sep 13, 2010
  
  c22f00cf