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Original file line number Diff line number Diff line change 1+ ******************************************************
2+ SCOOP enabled RMG-Py
3+ ******************************************************
4+
5+ RMG-Py can be run in parallel (only for the thermochemical parameter
6+ estimation part) using SCOOP module.
7+ More info on SCOOP: http://code.google.com/p/scoop/
8+
9+ Running RMG-Py in parallel:
10+
11+ python -m scoop.__main__ -n 8 $RMGpy/rmddg.py input.py > RMG.sdout.log &
12+
13+ -n 8 specifies that you will have 8 workers.
14+ Set it based on the available number of processors.
15+ For job submission scripts check examples/rmg/scoop.
16+
17+ Installing SCOOP:
18+
19+ You need the development version of SCOOP (tagged with 0.7RC2).
20+ Download link: http://scoop.googlecode.com/archive/0.7RC2.zip
21+
Original file line number Diff line number Diff line change 1+ #! /bin/bash
2+ source ~ /.bash_profile
Original file line number Diff line number Diff line change 1+ #! /bin/bash
2+ # ####################i################################################
3+ # This is a job submission file for a SGE queuing system to run
4+ # the SCOOP-enabled parallel version of RMG-Py across 48 CPUs on
5+ # a single node.
6+ #
7+ # Define RMGPy as the path to rmg.py in your ~/.bash_profile
8+ # NSLOTS is an SGE env. variable for total number of CPUs.
9+ # prolog.sh is a script used by SCOOP to pass env. variables
10+ #
11+ # You can run the jobs on different nodes as well, but it is not
12+ # recommended since you might have problems with SGE job termination.
13+ # Type `qconf -spl` to see available parallel environments and modify
14+ # the last #$ line if you really want to run it on many nodes.
15+ # ####################i################################################
16+ # $ -S /bin/bash
17+ # $ -cwd
18+ # $ -notify
19+ # $ -o job.log -j y
20+ # $ -N RMGscoop
21+ # $ -l normal
22+ # $ -l h_rt=09:05:00
23+ # $ -pe singlenode 48
24+ source ~ /.bash_profile
25+ python -m scoop.__main__ --tunnel --prolog $RMGpy /examples/rmg/scoop/prolog.sh -n $NSLOTS $RMGpy /rmg.py input.py > std.out
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