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- Use svn to check out the version of GPAW that you want to use
- copy /afs/slac/g/suncat/bin/privgpaw.csh into whatever directory you like
- edit the two variables GPAW_BASE ("base" GPAW release that you want to re-use for numpy, mpi etc.) and GPAW_HOME (directory where you checked out GPAW)
- Use the commands:
Code Block privgpaw.csh build privgpaw.csh test privgpaw.csh bsub <arguments>
Some notes:
- You can see a list of available installed versions here (to use for GPAW_BASE).
- The syntax for the "bsub" option is identical to the gpaw-bsub command described here.
- The above assumes that the base release is compatible with your checked out GPAW version. Talk to cpo if you have questions about this.
- The above doesn't include support for a private version of ASE. When that becomes important we will add it.
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You can find a Jacapo parallel NEB example in /afs/slac/g/suncat/example/parneb.pyexample here. Some lines need to change for a restart. An example is in the same directory in parneb_restart.py here.
Some important notes:
- the number of processors selected for a parallel NEB must be an integer multiple of the NumberOfImages-2 (the images at the end points are "fixed").
- Parallel NEB settings (e.g. number of cores) can be debugged running in the suncat-test queue with 1 processor per non-fixed image.
- this restart example turns on the "FIRE" and and "climb" parameters: this is for later in the calculation. The documentation here discusses the reasons for that (although perhaps doesn't spell out clearly what the criteria are for turning those on).