Commits · 9aa2a7609866d07bf9fe1565b7aafaf064969372 · SParTA / PuReMD

Oct 21, 2018
- Tools: fix results parsing when restricting MD simulations to a specific range of steps. · 9aa2a760
  Kurt A. O'Hearn authored 6 years ago
  
  9aa2a760
- Tools: heavily refactor run_sim.py. Add job submission action. · 25cd147f
  Kurt A. O'Hearn authored 6 years ago
  
  25cd147f
Jun 14, 2018
- sPuReMD: backport changes for reax_list, struct declaration/definition... · ebbeb58c
  Kurt A. O'Hearn authored 6 years ago
  
  sPuReMD: backport changes for reax_list, struct declaration/definition separation, interaction_function.
  ebbeb58c
Apr 03, 2018
- Tools: fix indentation error in tools/run_sim.py. · 1834fddc
  Kurt A. O'Hearn authored 7 years ago
  
  1834fddc
Apr 02, 2018
- sPuReMD: add options for spline extrapolation of charges. · fdddbbcb
  Kurt A. O'Hearn authored 7 years ago
  
  fdddbbcb
Mar 27, 2018
- Tools: fix bug in tools/run_sim.py. · dd20d9f7
  Kurt A. O'Hearn authored 7 years ago
  
  dd20d9f7
Mar 22, 2018
- Tools: draft basic SQLite functionality for Python driver. · ddeb0cd3
  Kurt A. O'Hearn authored 7 years ago
  
  ddeb0cd3
Mar 21, 2018
- Update tools/run_sim.py. · e577b5e6
  Kurt A. O'Hearn authored 7 years ago
  
  e577b5e6
Mar 01, 2018

sPuReMD: separate total energy computation and fix Python driver bug with... · 1b52a1ac

Kurt A. O'Hearn authored 7 years ago

sPuReMD: separate total energy computation and fix Python driver bug with structure definition for ctypes. Allow disabling file logging during simulation.

1b52a1ac

Feb 14, 2018
- sPuReMD: add option to choose binary file to execute for tools/run_sim.py. · f14d7ffd
  Kurt A. O'Hearn authored 7 years ago
  
  f14d7ffd
- sPuReMD: add option to choose binary file to execute for tools/run_sim.py. · dc75ecfc
  Kurt A. O'Hearn authored 7 years ago
  
  dc75ecfc
- sPuReMD: add callbacks to driver.py for getting simulation data at each time step. · ca6e2898
  Kurt A. O'Hearn authored 7 years ago
  
  ca6e2898
- sPuReMD: fix results file formatting in tools/run_sim.py. · 05f6bf3d
  Kurt A. O'Hearn authored 7 years ago
  
  05f6bf3d
Feb 13, 2018
- Update tools/run_sim.py to bail on invalid parameter name. · 9642105e
  Kurt A. O'Hearn authored 7 years ago
  
  9642105e
- sPuReMD: fix results printing in tools/run_sim.py. · bf35e568
  Kurt A. O'Hearn authored 7 years ago
  
  bf35e568
- sPuReMD: update tools/run_sim.py for SAI. · 8f776a84
  Kurt A. O'Hearn authored 7 years ago
  
  8f776a84
Feb 07, 2018
- sPuReMD: update library interface and driver. Add prototype driver in Python. · c6401807
  Kurt A. O'Hearn authored 7 years ago
  
  c6401807
Oct 16, 2017
- Update run_sim.py. · e64d6834
  Kurt A. O'Hearn authored 7 years ago
  
  e64d6834
Feb 27, 2017
- Update data collection scripts. · bfe478fe
  Kurt A. O'Hearn authored 8 years ago
  
  bfe478fe
Sep 08, 2016
- Update run script for domain-based sparsification in sPuReMD. · 39647ae4
  Kurt A. O'Hearn authored 8 years ago
  
  39647ae4
Sep 04, 2016

sPuReMD: refactor tri solve level sched memory management. Change OpenMP... · 55d8409f

Kurt A. O'Hearn authored 8 years ago

sPuReMD: refactor tri solve level sched memory management. Change OpenMP thread scheduling policy to static. Modify logging output format.

55d8409f

Sep 01, 2016
- sPuReMD: change static allocation in ICHOLT to dynamic allocation. Update run script. · 854011d2
  Kurt A. O'Hearn authored 8 years ago
  
  854011d2
Aug 31, 2016

sPuReMD: fix diagonal preconditioner computation and level scheduling... · b960c734

Kurt A. O'Hearn authored 8 years ago

sPuReMD: fix diagonal preconditioner computation and level scheduling application. Modify preconditioner logic to compute and cache sparsity-based info. Update run script.

b960c734

Aug 18, 2016
- sPuReMD: add preconditioner choice parameter and refactor code. Update simulation runner script. · 442fdee6
  Kurt A. O'Hearn authored 8 years ago
  
  442fdee6
Aug 02, 2016
- Update tools. · 5276c950
  Kurt A. O'Hearn authored 8 years ago
  
  5276c950
- Update data collection tools. · 5d928121
  Kurt A. O'Hearn authored 8 years ago
  
  5d928121
Jul 28, 2016
- Rename benchmark. Fix SuperLU-MT build. Update benchmark script. · c1b5ea81
  Kurt A. O'Hearn authored 8 years ago
  
  c1b5ea81
Jul 01, 2016
- Add more tools. Update water benchmark. · 028c7bc9
  Kurt A. O'Hearn authored 8 years ago
  
  028c7bc9
Jun 30, 2016
- Tools: begin combining geo tools into Python code. · 11811c5e
  Kurt A. O'Hearn authored 8 years ago
  
  11811c5e
Jun 18, 2016
- Directory reorganization. Update simulation runner paths. · 8fe7397e
  Kurt A. O'Hearn authored 8 years ago
  
  8fe7397e