Commits · 3a7131c9666e5fa2715988022b7cac943c93aa81 · SParTA / PuReMD

Mar 12, 2019
- sPuReMD: dynamic refactoring added · ba3cfcfd
  Alperen, Abdullah authored 6 years ago
  
  ba3cfcfd
Jan 15, 2019
- Change sample control file name. · ab34061e
  Kurt A. O'Hearn authored 6 years ago
  
  ab34061e
Aug 26, 2018
- sPuReMD: remove defunct SuperLU code. Add boilerplate code for ILUT. Other cleanup work. · 044bc618
  Kurt A. O'Hearn authored 6 years ago
  
  044bc618
Aug 22, 2018
- sPuReMD: resolve issues with SMALL_BOX_SUPPORT. · e1460c68
  Kurt A. O'Hearn authored 6 years ago
  
  e1460c68
Apr 02, 2018
- sPuReMD: add options for spline extrapolation of charges. · fdddbbcb
  Kurt A. O'Hearn authored 7 years ago
  
  fdddbbcb
Feb 04, 2018
- sPuReMD: implement sparse approximate inverse preconditioning. · 53be74a6
  Kurt A. O'Hearn authored 7 years ago
  
  53be74a6
Jan 26, 2018
- sPuReMD: add build system detection for LAPACKE/LAPACK for SAI. Update relevant sources. · 21778717
  Kurt A. O'Hearn authored 7 years ago
  
  21778717
Sep 23, 2017
- PG-PuReMD: continue merging EE/ACKS2 code from sPuReMD. Remove unused arrays. Other clean-up. · 688fdb8f
  Kurt A. O'Hearn authored 7 years ago
  
  688fdb8f
Aug 25, 2017
- PG-PuReMD: update control file fields. · f716eafd
  Kurt A. O'Hearn authored 7 years ago
  
  f716eafd
Jun 17, 2017
- sPuReMD: clean-up EE and ACKS2 codes. · 70d872fe
  Kurt A. O'Hearn authored 7 years ago
  
  70d872fe
May 26, 2017
- PG-PuReMD: begin enhancements. Enable sim. step retries. Enable far neighbors... · 9bf7ab00
  Kurt A. O'Hearn authored 7 years ago
  
  PG-PuReMD: begin enhancements. Enable sim. step retries. Enable far neighbors list max per atom. Other general code clean-ups.
  9bf7ab00
Apr 18, 2017
- PG-PuReMD: general code clean-up. · e6ffd9fc
  Kurt A. O'Hearn authored 8 years ago
  
  e6ffd9fc
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 21, 2017
- Complete EEM implementation. Fix EEM charge matrix entries. Other general refactoring. · eddce04a
  Kurt A. O'Hearn authored 8 years ago
  
  eddce04a
Feb 11, 2017
- Begin refactoring code to facilate other charge methods (EEM, ACKS2, etc.). · a27584a5
  Kurt A. O'Hearn authored 8 years ago
  
  a27584a5
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
Nov 16, 2016
- sPuReMD: complete preconditioner application using level scheduling with... · 93c45ce0
  Kurt A. O'Hearn authored 8 years ago
  
  sPuReMD: complete preconditioner application using level scheduling with permutations based on graph coloring.
  93c45ce0
Sep 07, 2016
- sPuReMD: expand domain-based QEq matrix cut-off and add control file... · fa9e5d7e
  Kurt A. O'Hearn authored 8 years ago
  
  sPuReMD: expand domain-based QEq matrix cut-off and add control file parameter. Update control file.
  fa9e5d7e
Aug 18, 2016
- sPuReMD: update control file template. · 30bf49e0
  Kurt A. O'Hearn authored 8 years ago
  
  30bf49e0
Aug 05, 2016

Add minor checks to PG-PuReMD and PuReMD. Major refactoring of sPuReMD:... · c4fdf7fe

Kurt A. O'Hearn authored 8 years ago

Add minor checks to PG-PuReMD and PuReMD. Major refactoring of sPuReMD: backport much of PuReMD code and add CUSTOM geo format.

c4fdf7fe

Aug 02, 2016
- Update data collection tools. · 5d928121
  Kurt A. O'Hearn authored 8 years ago
  
  5d928121
Jul 20, 2016

sPuReMD: fix SuperLU build and code. Fix ILU_PAR (compute factors separately).... · 5475712f

Kurt A. O'Hearn authored 8 years ago

sPuReMD: fix SuperLU build and code. Fix ILU_PAR (compute factors separately). Move diagonal preconditioner computation. Refactor precondition computations. General code clean-up.

5475712f

Jun 18, 2016
- Directory reorganization. Update simulation runner paths. · 8fe7397e
  Kurt A. O'Hearn authored 8 years ago
  
  8fe7397e