[Pw_forum] Autopilot Feature Suite

[Atkinson, Lee]

Hello,

I would like to introduce into the Espresso package an update that may useful to the ab-initio community.

The Autopilot Feature Suite is used for automating long segmented runs at Targacept, Inc in Winston-Salem, NC, USA, for drug discovery. Many of the features may well suit other research interest areas.

The code is fully developed and tested under Intel 8.1 for single Linux-32, or PGI(with MPI) for Multiple Linux-64 processors.

The Autopilot Feature Suite is a user level enhancement focused on
directing Car-Parrinello simulations based on CP.X packaged in ESPRESSO.

The following features are incorporated:

I. Auto Restart Mode
II. Auto Pilot Course Configuration (Dynamic Rules)
III. Auto Pilot Course Correction (Steering)

Auto Pilot Course Correction (or Steering),  provides a runtime method of
changing Autopilot variables on-the-fly, after the simulation is underway.

Course Correction contains the following sub features: New Course (power steering),
Manual Steering, and Pause.

Read more about this feature suite at this temporary link:

http://66.56.97.9/macchiato/Doc/autopilot_doc.html

Or contact me for more information.


NOTE: This is a first time to add code to the project and I would like
advisement on the proper procedure and current usefulness of the proposed
interjection.  Please contact me for discussion.


Lee Atkinson, Sr. Sw. Eng., CTR
Targacept, Inc
latkinson at targacept.com
USA-PH (336-480-2232)
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