Commits · bb3073d4f3722abeb4f215f358f5ae709c996ad0 · tsoc / openmm

23 Jul, 2025 1 commit

Virtual site for symmetric molecules (#4185) · bb3073d4

Peter Eastman authored Jul 23, 2025

* Reference implementation of SymmetrySite

* Common implementation of SymmetrySite

* Removed duplicated code

* Serialization for SymmetrySite

* Fixed compilation error building C wrapper

* Added SymmetrySite to user guide

* Bug fix

* Added P21 test case

bb3073d4

10 Mar, 2025 1 commit

Replace pthreads with C++ threads (#4833) · 68c97c5b

Peter Eastman authored Mar 10, 2025

* Replace pthreads with C++ threads

* Try to fix CI errors

* Try including -pthread linker option

68c97c5b

30 Jun, 2022 1 commit

Use PocketFFT (#3667) · 1dac981a

Peter Eastman authored Jun 30, 2022

* Use PocketFFT instead of FFTW

* Minor cleanup

* Use PocketFFT instead of fftpack for reference platform

* Remove FFTW as a dependency

* Converted a test case to use PocketFFT

* Fixed an incorrect comment

1dac981a

23 Dec, 2020 1 commit
- Fixed potential out of range index (#2960) · 84132b19
  peastman authored Dec 23, 2020
  
  84132b19
29 Apr, 2020 1 commit
- Use coarser granularity to split work in PME kernels · 55801d55
  Marc Marí authored Apr 29, 2020
  
  55801d55
30 Nov, 2018 1 commit
- Completed CPU implementation of LJPME · 23c64e49
  peastman authored Nov 30, 2018
  
  23c64e49
25 Jul, 2018 1 commit
- Replaced gmx_atomic with C++ atomic · 72bfef12
  peastman authored Jul 25, 2018
  
  72bfef12
03 May, 2017 1 commit
- Added option for CPU PME to be deterministic · b5d4b517
  peastman authored May 03, 2017
  
  b5d4b517
24 Mar, 2017 1 commit
- Use C++11 style loops · 083bc501
  peastman authored Mar 24, 2017
  
  083bc501
15 Feb, 2017 1 commit
- Use lambdas for thread pool tasks · 859bfd6c
  peastman authored Feb 15, 2017
  
  859bfd6c
19 Jan, 2017 1 commit
- Added initial CUDA LJPME code, and modified cpupme plugin to handle LJPME as a standalone method. · 7b66ba19
  Andy Simmonett authored Jan 19, 2017
  
  7b66ba19
19 Dec, 2016 2 commits
- Optmized influence function and energy computations for PME and LJPME. · 10403982
  Andy Simmonett authored Aug 19, 2016
  
  10403982
- Initial fast reciprocal space LJPME implementation, with test. · 6ff7ca3f
  Andy Simmonett authored Aug 19, 2016
  
  6ff7ca3f
18 Nov, 2016 2 commits
- Optmized influence function and energy computations for PME and LJPME. · 79c0e604
  Andy Simmonett authored Aug 19, 2016
  
  79c0e604
- Initial fast reciprocal space LJPME implementation, with test. · a741138b
  Andy Simmonett authored Aug 19, 2016
  
  a741138b
06 Jan, 2016 1 commit
- Fix ambiguous overloaded function in Visual Studio 2015 · a5c95bee
  Robert McGibbon authored Jan 06, 2016
  
  a5c95bee
25 Sep, 2015 1 commit
- Further optimizations to CPU platform · 15e2ba85
  peastman authored Sep 25, 2015
  
  15e2ba85
03 Sep, 2015 1 commit
- Added NonbondedForce::getPMEParametersInContext() · 4c6d48ba
  peastman authored Sep 03, 2015
  
  4c6d48ba
27 Aug, 2015 1 commit
- Python 2/3 compatibility in single code base, plus python 3 testing on travis. · b7088b74
  peastman authored Aug 10, 2015
  
  b7088b74
11 Aug, 2015 2 commits
- CPU PME plugin uses ThreadPool instead of implementing its own parallelization · 63e2123d
  peastman authored Aug 11, 2015
  
  63e2123d
- Attempt at fixing a race condition in CPU PME · 28fe68e0
  peastman authored Aug 10, 2015
  
  28fe68e0
01 Jul, 2015 1 commit
- Fix MSVC2010 segfault · 7d659d79
  Robert McGibbon authored Jul 01, 2015
  
  7d659d79
30 Jun, 2015 1 commit
- Build with Intel compilers · b2d24121
  Robert McGibbon authored Jun 30, 2015
  
  b2d24121
26 May, 2015 1 commit
- Improved accuracy of energy computation · e6f38fe1
  peastman authored May 26, 2015
  
  e6f38fe1
01 May, 2015 1 commit
- CPU PME plugin respects OPENMM_CPU_THREADS environment variable · f9d105ae
  peastman authored May 01, 2015
  
  f9d105ae
19 Dec, 2014 1 commit
- CPU PME works with triclinic boxes · f6aae604
  peastman authored Dec 18, 2014
  
  f6aae604
18 Dec, 2014 1 commit
- Optimization to CPU PME · e68027ab
  peastman authored Dec 18, 2014
  
  e68027ab
24 Jul, 2014 1 commit
- Consolidated logic for determining if vector instructions are supported · 080691d3
  peastman authored Jul 24, 2014
  
  080691d3
14 May, 2014 1 commit
- Preliminary support for ARM/Android. · 454caac9
  peastman authored May 14, 2014
  
  454caac9
21 Oct, 2013 1 commit
- Created vector classes to simplify SSE code · 6eacad45
  peastman authored Oct 21, 2013
  
  6eacad45
15 Oct, 2013 1 commit
- Prevent segfaults when a simulation blows up · d389e504
  peastman authored Oct 15, 2013
  
  d389e504
10 Oct, 2013 1 commit
- Separated hardware query functions into a separate file. CPU platform checks... · 50d4f9d0
  peastman authored Oct 10, 2013
```
Separated hardware query functions into a separate file.  CPU platform checks for the correct hardware.
```
  50d4f9d0
20 Aug, 2013 2 commits
- cpuid() works correctly on both 32 and 64 bit OSes · 3bbbeb8e
  peastman authored Aug 20, 2013
  
  3bbbeb8e
- Fixed a compilation error on some OSes · a8ff237c
  peastman authored Aug 20, 2013
  
  a8ff237c
19 Jul, 2013 1 commit
- Improved logic for picking grid size · 1c6bea76
  peastman authored Jul 19, 2013
  
  1c6bea76
17 Jul, 2013 1 commit
- Fixed compilation problems on Windows · 8d9ef563
  peastman authored Jul 16, 2013
  
  8d9ef563
08 Jul, 2013 1 commit

Platform specific header files get installed. This allows plugins to be built... · 300758a5

peastman authored Jul 08, 2013

Platform specific header files get installed.  This allows plugins to be built with just an OpenMM installation, not a full source tree.

300758a5

28 Jun, 2013 1 commit
- CPU FFT selects grid dimensions that can be handled efficiently. Also lots of minor cleanup. · 9e74c183
  peastman authored Jun 28, 2013
  
  9e74c183
27 Jun, 2013 2 commits
- OpenCL platform can use the CPU based PME · f2548616
  peastman authored Jun 27, 2013
  
  f2548616
- Removed AVX code, since it had very little effect on performance and would... · 8ed07b6f
  peastman authored Jun 27, 2013
```
Removed AVX code, since it had very little effect on performance and would have required a more complicated build process.  Also worked around a compilation error with clang.
```
  8ed07b6f