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parallel

Guest on 19th May 2022 03:26:26 PM

  1. :orphan:
  2.  
  3.  
  4. .. index:: *PARALLEL
  5. .. _*PARALLEL:
  6.  
  7. ==========
  8. \*PARALLEL
  9. ==========
  10.  
  11. Parallelization directives.
  12.  
  13.  
  14. .. index:: .PRINT
  15. .. _PARALLEL_.PRINT:
  16.  
  17. .PRINT
  18. ------
  19.  
  20. Print level for the parallel calculation. Default::
  21.  
  22.   .PRINT
  23.    0
  24.  
  25. A print level of at least 2 is needed in order to be able to evaluate
  26. the parallelization efficiency. A complete timing for all nodes will be
  27. given if the print level is 4 or higher.
  28.  
  29.  
  30. .. index:: .NTASK
  31. .. _PARALLEL_.NTASK:
  32.  
  33. .NTASK
  34. ------
  35.  
  36. Number of tasks to send to each node when distributing the calculation
  37. of two-electron integrals. Default::
  38.  
  39.   .NTASK
  40.    1
  41.  
  42. A task is defined as a shell of atomic integrals, a shell being an input block.
  43. One may therefore increase the number of shells given to each node in order to
  44. reduce the amount of communication. However, the program uses dynamical
  45. allocation of work to each node, and thus this option should be used with some
  46. care, as too large tasks may cause the dynamical load balancing to fail, giving
  47. an overall decrease in efficiency. The parallelization is also very coarse
  48. grained, so that the amount of communication seldom represents any significant
  49. problem.

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