Commits · 40a7363d82f451fe38b6b393379305a5a1786135 · tsoc / openmm

18 Nov, 2016 1 commit

Implemented real space CPU LJPME terms. · 40a7363d

Andy Simmonett authored Aug 17, 2016

o Only reference reciprocal space code works, for now.
o Vector lengths of 4 and 8 implemented and tested.
o Tests pass for Reference and CPU platforms.

40a7363d

22 Jun, 2015 1 commit
- Fixed compilation errors on Visual Studio 2013 · 1f9d09d6
  peastman authored Jun 22, 2015
  
  1f9d09d6
14 May, 2015 1 commit
- Tabulated erfc() to improve accuracy of energies · 15465af0
  peastman authored May 14, 2015
  
  15465af0
14 Apr, 2015 1 commit
- Optimization to CPU nonbonded forces · 05381ef1
  peastman authored Apr 14, 2015
  
  05381ef1
10 Apr, 2015 1 commit
- Optimizations to CpuNonbondedForce · 3a415486
  peastman authored Apr 10, 2015
  
  3a415486
20 Feb, 2015 1 commit
- Elimininated obsolete SimTKOpenMMCommon files · 0671c7b0
  peastman authored Feb 20, 2015
  
  0671c7b0
19 Dec, 2014 1 commit
- Use templates to improve performance when not using triclinic boxes · b3bab499
  peastman authored Dec 19, 2014
  
  b3bab499
10 Dec, 2014 1 commit
- Began implementing triclinic boxes for CPU platform · 4b6f53e5
  peastman authored Dec 10, 2014
  
  4b6f53e5
26 Nov, 2014 2 commits
- Fixed line endings · a55b34ee
  peastman authored Nov 26, 2014
  
  a55b34ee
- Workaround for compiler bug in Visual Studio · 4b5f48ee
  peastman authored Nov 26, 2014
  
  4b5f48ee
06 Oct, 2014 1 commit
- More optimizations to CPU CustomGBForce · 4d827cd9
  peastman authored Oct 06, 2014
  
  4d827cd9
08 Jan, 2014 1 commit
- Fixed lots of compilation errors on Windows · 72e81e04
  Peter Eastman authored Jan 08, 2014
  
  72e81e04
19 Dec, 2013 1 commit
- Automatically select whether to use the SSE or AVX version of CpuNonbondedForce · d4af8747
  peastman authored Dec 18, 2013
  
  d4af8747
18 Dec, 2013 1 commit
- Improved vectorization of CpuNonbondedForce · 5cd23acb
  peastman authored Dec 18, 2013
  
  5cd23acb
17 Dec, 2013 1 commit
- Created AVX implementation of CPU nonbonded force · e22808f3
  peastman authored Dec 16, 2013
  
  e22808f3
10 Dec, 2013 1 commit
- Minor optimizations to CPU platform · 9ec4f597
  peastman authored Dec 10, 2013
  
  9ec4f597
06 Dec, 2013 1 commit
- Further optimizations to CPU platform · 99f3a8a2
  peastman authored Dec 06, 2013
  
  99f3a8a2
05 Dec, 2013 1 commit
- Minor optimizations to CPU platform · 2882737d
  peastman authored Dec 05, 2013
  
  2882737d
04 Dec, 2013 2 commits
- Enforce memory alignment to improve performance of vector operations. Also... · b1be68d8
  peastman authored Dec 04, 2013
```
Enforce memory alignment to improve performance of vector operations.  Also fixed bugs in an earlier optimization.
```
  b1be68d8
- Optimizations to CPU nonbonded forces: better load balancing between threads,... · be04ec57
  peastman authored Dec 04, 2013
```
Optimizations to CPU nonbonded forces: better load balancing between threads, use linear splines instead of cubic
```
  be04ec57
04 Nov, 2013 1 commit
- Created optimized CPU version of GBSAOBCForce · c97ca97b
  peastman authored Nov 04, 2013
  
  c97ca97b
01 Nov, 2013 1 commit
- Centralized the forces, positions, and thread pool so they can be shared between kernels · be61ee5b
  peastman authored Nov 01, 2013
  
  be61ee5b
30 Oct, 2013 3 commits
- Also use the previous optimization with reaction field · 79f064af
  peastman authored Oct 30, 2013
  
  79f064af
- Minor optimizations to CPU platform: avoid applying periodic boundary conditions unnecessarily · 62c64e3c
  peastman authored Oct 30, 2013
  
  62c64e3c
- Further optimizations to CPU nonbonded force · a69227ca
  peastman authored Oct 30, 2013
  
  a69227ca
29 Oct, 2013 1 commit
- Created ThreadPool to simplify parallel code · f3fe550a
  peastman authored Oct 29, 2013
  
  f3fe550a
23 Oct, 2013 1 commit
- Parallelized the processing of exclusions for Ewald · d6b2eb75
  peastman authored Oct 23, 2013
  
  d6b2eb75
22 Oct, 2013 1 commit
- Restructured nonbonded calculation to allow more efficient vectorization · 56902b45
  peastman authored Oct 22, 2013
  
  56902b45
21 Oct, 2013 1 commit
- Created vector classes to simplify SSE code · 6eacad45
  peastman authored Oct 21, 2013
  
  6eacad45
17 Oct, 2013 1 commit
- Fixed segfaults on some computers · 8f168506
  peastman authored Oct 17, 2013
  
  8f168506
15 Oct, 2013 2 commits
- Prevent segfaults when a simulation blows up · d389e504
  peastman authored Oct 15, 2013
  
  d389e504
- Assorted optimizations · 79011828
  peastman authored Oct 14, 2013
  
  79011828
14 Oct, 2013 2 commits
- Tabulate the Ewald scale factor · f1533707
  peastman authored Oct 14, 2013
  
  f1533707
- Fixed a race condition · 9491eb72
  peastman authored Oct 14, 2013
  
  9491eb72
12 Oct, 2013 1 commit
- Do not rebuild the neighbor list every time step · 18f1cd3e
  peastman authored Oct 11, 2013
  
  18f1cd3e
11 Oct, 2013 3 commits
- Direct space nonbonded is multithreaded · b278bb6d
  peastman authored Oct 11, 2013
  
  b278bb6d
- PME works correctly in CPU platform · e22b8f53
  peastman authored Oct 11, 2013
  
  e22b8f53
- Continuing to optimize CPU nonbonded routines · 6b10b909
  peastman authored Oct 11, 2013
  
  6b10b909
10 Oct, 2013 1 commit
- Began creating optimized implementation of direct space nonbonded calculation · 9bc194b9
  peastman authored Oct 10, 2013
  
  9bc194b9
15 Aug, 2013 1 commit
- Avoid nans when using PME with Drude particles · f4f5b568
  peastman authored Aug 15, 2013
  
  f4f5b568