GitHub - IhmeGroup/NLO-Red: Chemical kinetics reduction based on non-linear optimization

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Chemical kinetics reduction based on non-linear optimization

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Name		Name	Last commit message	Last commit date
Latest commit History 13 Commits
derived_mechanisms		derived_mechanisms
examples/CH4		examples/CH4
src		src
LICENSE		LICENSE
README		README

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# Installation requirements
 - Python
 - mpi4py

 - Cantera with python interface https://www.cantera.org
 - Ipopt https://projects.coin-or.org/Ipopt
 - PyIpopt http://github.com/xuy/pyipopt.git

# Running the code
 - The code can be run with MPI with the following command using mpirun
     mpirun -np <nprocs> python ./src/LaunchMPI.py ./examples/CH4/NLO/input.py > log

The input parameters are detailed in the examples provided in the example folder.

# Installation on NERSC Cori
Use GNU compilers when compiling. This is not needed when running the executables:
module swap PrgEnv-intel PrgEnv-gnu

Specify compiler in Ipopt build:
env CC=/opt/cray/pe/craype/2.6.2/bin/cc CXX=/opt/cray/pe/craype/2.6.2/bin/CC F77=/opt/cray/pe/craype/2.6.2/bin/ftn ./coinbrew build Ipopt --prefix=/global/homes/n/nguyenly/Utilities/IpoptInstall --test --no-prompt --verbosity=3

Specify compiler in pyipopt build by editing setup.py and add these two lines:
os.environ["CC"] = "/opt/cray/pe/craype/2.6.2/bin/cc"
os.environ["CXX"] = "/opt/cray/pe/craype/2.6.2/bin/CC"

When running on compute node, disable this module:
module unload craype-hugepages2M
This is a known issue for Cray systems: https://www.gitmemory.com/issue/manodeep/Corrfunc/244/802241293