Commits · f14972a49d808172f8f6be2b7d8acf37b6aa1546 · SParTA / PuReMD

Aug 24, 2017
- sPuReMD: update SDM with preconditioning methods and OpenMP support. · f14972a4
  Kurt A. O'Hearn authored 7 years ago
  
  f14972a4
Aug 23, 2017
- sPuReMD: update CG with preconditioning methods and OpenMP support. · e7f161fb
  Kurt A. O'Hearn authored 7 years ago
  
  e7f161fb
Aug 22, 2017
- Update user manual. · ff515465
  Kurt A. O'Hearn authored 7 years ago
  
  ff515465
Aug 21, 2017

sPuReMD: fix linear solver to work with no preconditioner. Fix issue when... · c0f8499b

Kurt A. O'Hearn authored 7 years ago

sPuReMD: fix linear solver to work with no preconditioner. Fix issue when precondition recomputation frequency is zero. Other misc. changes.

c0f8499b

Jun 20, 2017
- Add small benchmarks for debugging. · ab4fcbac
  Kurt A. O'Hearn authored 7 years ago
  
  ab4fcbac
Jun 17, 2017
- Merge with EEM branch. Re-enable sPuReMD sub-directory. · f5fe7541
  Kurt A. O'Hearn authored 7 years ago
  
  f5fe7541
- sPuReMD: clean-up EE and ACKS2 codes. · 70d872fe
  Kurt A. O'Hearn authored 7 years ago
  
  70d872fe
May 01, 2017
- PG-PuReMD: begin changes for better dynamic memory management across simulation steps. · 12cc5b84
  Kurt A. O'Hearn authored 7 years ago
  
  12cc5b84
Apr 19, 2017
- PG-PuReMD: more code clean-up and re-organization. · 7e885cf1
  Kurt A. O'Hearn authored 7 years ago
  
  7e885cf1
Apr 18, 2017
- PG-PuReMD: general code clean-up. · e6ffd9fc
  Kurt A. O'Hearn authored 7 years ago
  
  e6ffd9fc
Mar 27, 2017

PG-PuReMD: fix build system linker argument ordering (LDFLAGS -> LDADD). Fix... · ca5e3d11

Kurt A. O'Hearn authored 8 years ago

PG-PuReMD: fix build system linker argument ordering (LDFLAGS -> LDADD). Fix inline functions. Disable optimized CUDA code generation by default (added Makefile flags to enable along with preprocessor defs to enable relevant code paths).

ca5e3d11

Mar 22, 2017

PG-PuReMD: fix include guards, resolve implicit function declarations, fix... · 26d2e66d

Kurt A. O'Hearn authored 8 years ago

PG-PuReMD: fix include guards, resolve implicit function declarations, fix inline issues with GCC v5 (C99 std). Other general code clean-up.

26d2e66d

Mar 18, 2017
- PG-PuReMD: fix issue with hydrogen bond cutoff with systems without hydrogen... · 83e5e0c1
  Kurt A. O'Hearn authored 8 years ago
  
  PG-PuReMD: fix issue with hydrogen bond cutoff with systems without hydrogen atoms. Remove debugging info for MPI-only version of PG-PuReMD.
  83e5e0c1
- PG-PuReMD: include forgotten headers for distribution. Fix CUDA installation... · 730dd026
  Kurt A. O'Hearn authored 8 years ago
  
  PG-PuReMD: include forgotten headers for distribution. Fix CUDA installation check. Additional updates for build system.
  730dd026
Feb 27, 2017
- Update data collection scripts. · bfe478fe
  Kurt A. O'Hearn authored 8 years ago
  
  bfe478fe
Feb 26, 2017
- Update diagonal preconditioner for ACKS2. Add config parameters for solver iterations. · 436cfdf9
  Kurt A. O'Hearn authored 8 years ago
  
  436cfdf9
Feb 25, 2017
- Complete ACKS2 implementation. Fix ILU_PAR/ILUT_PAR diagonal scalings bugs (absolute value). · 21aca7ac
  Kurt A. O'Hearn authored 8 years ago
  
  21aca7ac
Feb 23, 2017
- Implement work-around for EEM charge matrix factorization. · b9f40c90
  Kurt A. O'Hearn authored 8 years ago
  
  b9f40c90
Feb 21, 2017
- Complete EEM implementation. Fix EEM charge matrix entries. Other general refactoring. · eddce04a
  Kurt A. O'Hearn authored 8 years ago
  
  eddce04a
Feb 16, 2017
- Complete code refactoring for EEM. Implement EEM charge matrix construction. · f9dedbf2
  Kurt A. O'Hearn authored 8 years ago
  
  f9dedbf2
Feb 11, 2017
- Begin refactoring code to facilate other charge methods (EEM, ACKS2, etc.). · a27584a5
  Kurt A. O'Hearn authored 8 years ago
  
  a27584a5
Dec 08, 2016
- PuReMD-GPU: fix build system to include OpenMP flag. · 6777101d
  Kurt A. O'Hearn authored 8 years ago
  
  6777101d
- Begin sPuReMD+PuReMD-GPU merge. · 9faf5132
  Kurt A. O'Hearn authored 8 years ago
  
  9faf5132
Dec 06, 2016
- Merge branch 'master' of gitlab.msu.edu:SParTA/PuReMD. · cc147e5f
  Kurt A. O'Hearn authored 8 years ago
  
  cc147e5f
- sPuReMD: enable debug builds. Fix compilation issues when optimizations... · febbad2e
  Kurt A. O'Hearn authored 8 years ago
  
  sPuReMD: enable debug builds. Fix compilation issues when optimizations disabled (-O0). Fix graph coloring data structure management.
  febbad2e
- Update .gitignore. · 85720d3f
  Kurt A. O'Hearn authored 8 years ago
  
  85720d3f
- PuReMD-GPU: fix global CUDA libary variable linkage. · 453a4c17
  Kurt A. O'Hearn authored 8 years ago
  
  453a4c17
Dec 05, 2016
- Merge branch 'master' of gitlab.msu.edu:SParTA/PuReMD. · 08285618
  Kurt A. O'Hearn authored 8 years ago
  
  08285618
- PG-PuReMD: fix typo. · 7544bc0c
  Kurt A. O'Hearn authored 8 years ago
  
  7544bc0c
- PuReMD-GPU: fix issues with C++ to C calling conventions. Remove function... · d369d2c7
  Kurt A. O'Hearn authored 8 years ago
  
  PuReMD-GPU: fix issues with C++ to C calling conventions. Remove function overloading for C compilation.
  d369d2c7
Dec 03, 2016
- PuReMD-GPU: more edits. · 6637640d
  KAO authored 8 years ago
  
  6637640d
Nov 25, 2016
- PuReMD-GPU: continue refactoring. · f5ab0f04
  KAO authored 8 years ago
  
  f5ab0f04
- PuReMD-GPU: begin build system refactor. · a085b020
  KAO authored 8 years ago
  
  a085b020
Nov 24, 2016
- PuReMD-GPU: code clean-up, and begin updating build system. · 792df8c2
  KAO authored 8 years ago
  
  792df8c2
Nov 22, 2016
- PuReMD-GPU: code clean-up. · ce6b6624
  Kurt A. O'Hearn authored 8 years ago
  
  ce6b6624
- PG-PuReMD: code clean-up. · 9fca672f
  Kurt A. O'Hearn authored 8 years ago
  
  9fca672f
Nov 21, 2016
- PG-PuReMD: more code clean-up. Update build system. Update template config file. · a7c6e0e5
  Kurt A. O'Hearn authored 8 years ago
  
  a7c6e0e5
- Update config file templates. · f1c9d000
  Kurt A. O'Hearn authored 8 years ago
  
  f1c9d000
- PG-PuReMD: code clean-up. · 036214be
  Kurt A. O'Hearn authored 8 years ago
  
  036214be
Nov 16, 2016
- sPuReMD: minor build system refactoring (GMRES.{c,h} -> lin_alg.{c,h}). · 45d73cc5
  Kurt A. O'Hearn authored 8 years ago
  
  45d73cc5