GFIT_ABC workflow (Life VO)

ABC is a  quantum mechanical atom-diatom reactive scattering program

  • Carries out accurate calculations of the quantum S matrix elements
  • Evaluates reaction probabilities as well as state to state integral and differential cross sections
  • Needs a PES obtained (eventually) running GFIT3C code (global fitting routine for three atomic systems)
  • Each simulation is independent from the other
  • Can be executed several times for different sets of input parameters

 

Use cases

 

  1. .g3c
    • compile GFIT3C > run GFIT3C > compile ABC > running ABC
  2. .f
    • compile ABC > running ABC
  3. abc.x
    • running ABC

 

 The workflow haas been developed using the GC3Pie library and the UML provided by apppot.

 

Application version

Cores

Memory

Input

Output

Walltime

Number of Users

GFIT_ABC

1

1GB

O(KB)

O(MB)

O(hours)

1 - 6

 

Note: The GFIT_ABC workflow does not require any RTE nor installation on sites as everything is comprtimentalized within a dedicated UML instance

 

Reference: