Skip to content
Snippets Groups Projects
  • Kurt A. O'Hearn's avatar
    e9a996b2
    PG-PuReMD: fixes to SAI preconditioner computation (message size mismatch).... · e9a996b2
    Kurt A. O'Hearn authored
    PG-PuReMD: fixes to SAI preconditioner computation (message size mismatch). Rework MPI communications to not exchange data over MPI when messages are exchanged with oneself (i.e., neighboring processor is oneself via periodic boundary conditions). Backport hydrogen bond fix from sPuReMD (omit interactions when no valid parameters in force field file). Other code clean-up.
    e9a996b2
    History
    PG-PuReMD: fixes to SAI preconditioner computation (message size mismatch)....
    Kurt A. O'Hearn authored
    PG-PuReMD: fixes to SAI preconditioner computation (message size mismatch). Rework MPI communications to not exchange data over MPI when messages are exchanged with oneself (i.e., neighboring processor is oneself via periodic boundary conditions). Backport hydrogen bond fix from sPuReMD (omit interactions when no valid parameters in force field file). Other code clean-up.
Code owners
Assign users and groups as approvers for specific file changes. Learn more.