nwchemgit / nwchem

NWChem: Open Source High-Performance Computational Chemistry
http://nwchemgit.github.io
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Parallel string implementation #942

Closed hjjvandam closed 5 months ago

hjjvandam commented 5 months ago

This pull request adds a parallel implementation of the string method. In the parallel mode of execution all beads along the string are executed at the same time, each in its own processor subgroup. This requires that the job has at least one processor per bead. If not enough processors are available the calculation automatically falls back to the serial implementation. To explicitly specify the mode of execution a new keyword has been added to the string input block

   mode serial    # execute beads one after another
   mode parallel  # execute all beads at the same time

Assumptions:

edoapra commented 5 months ago

@hjjvandam please rebase your fork since it is 64 commits behind the current master

edoapra commented 5 months ago

@hjjvandam please provide QA test input and output files that follow the following convention:
in a directory named test1, only the input file test1.nw and test1.out should be present

edoapra commented 5 months ago

@hjjvandam you have performed a merge not a rebase

hjjvandam commented 5 months ago

Hmmm, git seems totally confused now. I'll update the master on my fork, create a new branch, copy my changes over, push that, and create a new pull request.