Submitting batch jobs
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jacapo-bsub myscript.py
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Jacapo Parallel NEB Example
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When taking an existing Jacapo calculation and making changes (e.g. adding an external field) it is important to not instantiate a new calculator (to work around some Jacapo bugs) but instead read in the previous atoms/calculator from the .nc file. Johannes Voss has kindly provided an example with some comments here.
Versions
Jacapo
Version | Date | Comment |
jacapov3 | 4/29/11 | copy of v2, but ase from svn head to pick up Lars parallel neb code (and dacapo.run) |
jacapov4 | 7/8/11 | softlink to jacapov3, change setupenv/dacapo.run to use torque/maui aware openmpi |
jacapov5 | 2/23/12 | softlink to javapov3, change setupenv/dacapo.run to use lcls filesystem naming /reg/d/suncat |
jacapov6 | 3/7/12 | like v5, but use the TaskStarter/mympirun_wrapper script in dacapo.run so we can bstop/bresume jobs and fix accounting for non parneb jobs |
jacapov7 | 4/12/12 | like v6, but change dacapo.run script so that it can be used for normal jobs and parallel nebs |
jacapov8 | 11/5/12 | like v7, but change dacapo.run script to not use /afs version of mpirun. Appears to fix intermittent hang problem with parallel NEBs |
jacapov9 | 11/9/12 | (suncat3 farm only) python packages rebuilt for RHEL6 |