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Joss review update #236

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Sep 14, 2023
Merged

Joss review update #236

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b006791
Typo on RegTests
esclapez Jun 30, 2023
75754eb
Update README with better overview, explicit requirements and clearer
esclapez Jun 30, 2023
d92e96d
Remove a couple of typos in FlameSheet turorial.
esclapez Jul 14, 2023
9d47b24
Reduce duality between the use of PeleLM and PeleLMeX. Profiling
esclapez Jul 14, 2023
834a1b3
Update the scaling script with new TPROF region names.
esclapez Jul 14, 2023
fe5e12a
Couple of updates in the FS tuto.
esclapez Jul 14, 2023
fc1b143
Explicitly point to open source MPI distributions in the README.
esclapez Jul 14, 2023
d336d69
Small comment update.
esclapez Jul 14, 2023
2306949
Merge branch 'development' into joss_review
esclapez Aug 29, 2023
b0a252c
Update the RegTests README.
esclapez Aug 29, 2023
61a1ce4
Update the HotBubble input files for the tutorial.
esclapez Aug 29, 2023
c122402
Remove deprecated line in GNUmakefile.
esclapez Aug 29, 2023
dae7917
Remove tws.
esclapez Aug 29, 2023
1c6951e
Add a short HotBubble tutorial.
esclapez Aug 29, 2023
2e405a6
Update submods.
esclapez Aug 29, 2023
7ae5594
Merge branch 'development' into joss_review
baperry2 Aug 29, 2023
00bb8e1
Add SUNDIALS path to readme and tutorials
baperry2 Aug 29, 2023
4e8164e
typo fixes and minor changes in Docs and Readmes
baperry2 Aug 29, 2023
0eddfa3
One less typo.
esclapez Aug 30, 2023
d1b97ad
Add a couple of examples of PeleLMeX application to README
esclapez Sep 13, 2023
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1 change: 1 addition & 0 deletions Docs/source/manual/Tutorials.rst
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Expand Up @@ -11,6 +11,7 @@ This sections includes several self-contained tutorials.
.. toctree::
:maxdepth: 1

Tutorials_HotBubble.rst
Tutorials_FlameSheet.rst
Tutorials_FlowPastCyl.rst
Tutorials_BFSFlame.rst
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15 changes: 11 additions & 4 deletions Docs/source/manual/Tutorials_BFSFlame.rst
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Expand Up @@ -34,20 +34,25 @@ Follow the steps listed below to get to this point:
cd PeleLMeX/Exec/RegTests/EB_BackwardStepFlame

Note that the makefile system is set up such that default paths are automatically set to the
submodules obtained with the recursive *git clone*, however the user can set its own dependencies
submodules obtained with the recursive *git clone*, however the user can set their own dependencies
in the `GNUmakefile` by updating the top-most lines as follows: ::

PELELMEX_HOME = <path_to_PeleLMeX>
AMREX_HOME = <path_to_MyAMReX>
AMREX_HYDRO_HOME = <path_to_MyAMReXHydro>
PELE_PHYSICS_HOME = <path_to_MyPelePhysics>
SUNDIALS_HOME = <path_to_MySUNDIALS>

or directly through shell environement variables (using *bash* for instance): ::
or directly through shell environment variables (using *bash* for instance): ::

export PELELMEX_HOME=<path_to_PeleLMeX>
export AMREX_HOME=<path_to_MyAMReX>
export AMREX_HYDRO_HOME=<path_to_MyAMReXHydro>
export PELE_PHYSICS_HOME=<path_to_MyPelePhysics>
export SUNDIALS_HOME=<path_to_MySUNDIALS>

Note that using the first option will overwrite any
environment variables you might have previously defined when using this `GNUmakefile`.

You're good to go !

Expand Down Expand Up @@ -262,11 +267,13 @@ list of available mechanisms and more information regarding the EOS, chemistry a
Eos_Model := Fuego
Transport_Model := Simple

Finally, `PeleLMeX` utilizes the chemical kinetic ODE integrator `CVODE <https://computing.llnl.gov/projects/sundials/cvode>`_. This Third Party Librabry (TPL) is not shipped with the `PeleLMeX` distribution but can be readily installed through the makefile system of `PeleLMeX`. Note that compiling Sundials is necessary even if the simualtion does not involve reactions. To do so, type in the following command: ::
Finally, `PeleLMeX` utilizes the chemical kinetic ODE integrator `CVODE <https://computing.llnl.gov/projects/sundials/cvode>`_. This
Third Party Librabry (TPL) is shipped as a submodule of the `PeleLMeX` distribution and can be readily installed through the makefile system
of `PeleLMeX`. To do so, type in the following command: ::

make -j4 TPL

Note that the installation of `CVODE` requires CMake 3.17.1 or higher.
Note that the installation of `CVODE` requires CMake 3.23.1 or higher.

You are now ready to build your first `PeleLMeX` executable!! Type in: ::

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43 changes: 27 additions & 16 deletions Docs/source/manual/Tutorials_FlameSheet.rst
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Expand Up @@ -9,23 +9,24 @@ Premixed flame sheet with harmonic perturbations

Introduction
------------

`PeleLMeX` primary objective is to enable simulation of reactive flows on platforms ranging
from small personal computer to Exascale supercomputer. This short tutorial describes
the case of a 2D laminar methane/hydrogen/air premixed flame, perturbed using harmonic fluctuations
on the initial conditions.

The goal of this tutorial is to demonstrate `PeleLMeX` basic controls when dealing with reactive simulations.
This document provides step by step instruction reviewing how to set-up the domain and boundary conditions,
and to construct an initial solution.
This document provides step by step instructions reviewing how to set-up the domain and boundary conditions,
and how to construct an initial solution.

.. _sec:TUTO_FS::PrepStep:

Setting-up your environment
---------------------------

Getting a functioning environment in which to compile and run `PeleLMeX` is the first step of this tutorial.
Follow the steps listed below to get to this point:
Please review the requirements listed on the `PeleLMeX README <https://github.com/AMReX-Combustion/PeleLMeX/blob/development/README.md>`_ to ensure
you have a suitable compiler suite to build `PeleLMeX`.
Follow the steps listed below to get the source code and its dependent libraries:

#. The first step consist in getting `PeleLMeX` and its dependencies. To do so, use a recursive *git clone*: ::

Expand All @@ -36,28 +37,33 @@ Follow the steps listed below to get to this point:
cd PeleLMeX/Exec/RegTests/FlameSheet

Note that the makefile system is set up such that default paths are automatically set to the
submodules obtained with the recursive *git clone*, however the user can set its own dependencies
submodules obtained with the recursive *git clone*, however the user can set their own dependencies
in the `GNUmakefile` by updating the top-most lines as follows: ::

PELELMEX_HOME = <path_to_PeleLMeX>
AMREX_HOME = <path_to_MyAMReX>
AMREX_HYDRO_HOME = <path_to_MyAMReXHydro>
PELE_PHYSICS_HOME = <path_to_MyPelePhysics>
SUNDIALS_HOME = <path_to_MySUNDIALS>

or directly through shell environement variables (using *bash* for instance): ::
or directly through shell environment variables (using *bash* for instance): ::

export PELELMEX_HOME=<path_to_PeleLMeX>
export AMREX_HOME=<path_to_MyAMReX>
export AMREX_HYDRO_HOME=<path_to_MyAMReXHydro>
export PELE_PHYSICS_HOME=<path_to_MyPelePhysics>
export SUNDIALS_HOME=<path_to_MySUNDIALS>

Note that using the first option will overwrite any
environment variables you might have previously defined when using this `GNUmakefile`.

You're good to go !

Case setup
----------

A `PeleLMeX` case folder generally contains a minimal set of files to enable compilation,
provide user-defined function defining initial and boundary conditions, input file(s) and
provide user-defined functions defining initial and boundary conditions, input file(s) and
any additional files necessary for the simulation (solution of a Cantera 1D flame for instance).

The following three files in particular are necessary: ::
Expand Down Expand Up @@ -105,7 +111,7 @@ used here. All of the above information is provided in the first two blocks of t
The base grid is decomposed into a 32x64 cells array, and initially 2 levels of refinement are used.
When running serial, a single box is used on the base level as the ``amr.max_grid_size`` exceeds the
number of cells in each direction. When running parallel, the base grid will be chopped into smaller
boxes in the limit that no box smaller than the ``amr.blocking_factor`` can be created (16:math:`^3` here).
boxes in the limit that no box smaller than the ``amr.blocking_factor`` can be created (16 :math:`^2` here).

The refinement ratio between each level is set to 2 and `PeleLMeX` currently does not support
refinement ratio of 4. Regrid operation will be performed every 5 steps. ``amr.n_error_buf`` specifies,
Expand Down Expand Up @@ -152,8 +158,8 @@ periodicity of the initial solution.
.. note::
The ``P_mean`` parameters, providing the initial thermodynamic pressure, is always needed in the ProbParm struct.

Looking now into ``pelelm_prob.cpp``, we can see how the user can overwrite the default values of the parameters
contained in `ProbParm` using AMReX's ParmParse: ::
Looking now into ``pelelm_prob.cpp``, we can see how the developer can provide access to the `ProbParm` parameters
to overwrite the default values using AMReX's ParmParse: ::

void PeleLM::readProbParm()
{
Expand Down Expand Up @@ -201,7 +207,7 @@ Finally, ``pelelm_prob.H`` defines the two functions effectively filling the ini

* ``pele::physics::PMF::PmfData::DataContainer const * pmf_data`` : the Cantera solution data struct

The reader is encouraged to look into the body of the `pelelm_initdata` function for more details, a skelettal
The reader is encouraged to look into the body of the `pelelm_initdata` function for more details, a skeletal
version of the function reads:

* Compute the coordinate of the cell center using the cell indices and the `geomdata`.
Expand All @@ -227,7 +233,7 @@ A last function, ``zero_visc``, is included in ``pelelm_prob.H`` but is not used
Numerical parameters
^^^^^^^^^^^^^^^^^^^^

The ``PeleLM CONTROL`` block contains a few of the `PeleLMeX` algorithmic parameters. Many more
The ``PeleLMeX CONTROL`` block contains a few of the `PeleLMeX` algorithmic parameters. Many more
unspecified parameters are relying on their default values which can be found in :doc:`LMeXControls`.
Of particular interest are the ``peleLM.sdc_iterMax`` parameter controlling the number of
SDC iterations (see :doc:`Model` for more details on SDC in `PeleLMeX`) and the
Expand Down Expand Up @@ -260,7 +266,10 @@ The next few lines specify AMReX compilation options and compiler selection: ::
USE_HIP = FALSE
USE_SYCL = FALSE

It allows users to specify the number of spatial dimensions (2D), trigger debug compilation and other AMReX options. The compiler (``gnu``) and the parallelism paradigm (in the present case only MPI is used) are then selected. Note that on OSX platform, one should update the compiler to ``llvm``.
It allows users to specify the number of spatial dimensions (2D), trigger debug compilation and other AMReX options.
The compiler (``gnu``) and the parallelism paradigm (in the present case only MPI is used) are then selected. If MPI is not available on your
platform, please set ``USE_MPI = FALSE``.
Note that on OSX platform, one should update the compiler to ``llvm``.

In `PeleLMeX`, the chemistry model (set of species, their thermodynamic and transport properties as well as the description of their of chemical interactions) is specified at compile time. Chemistry models available in `PelePhysics` can used in `PeleLMeX` by specifying the name of the folder in `PelePhysics/Support/Mechanisms/Models` containing the relevant files, for example: ::

Expand All @@ -275,11 +284,13 @@ list of available mechanisms and more information regarding the EOS, chemistry a

Note that the ``Chemistry_Model`` must be similar to the one used to generate the Cantera solution.

Finally, `PeleLMeX` utilizes the chemical kinetic ODE integrator `CVODE <https://computing.llnl.gov/projects/sundials/cvode>`_. This Third Party Librabry (TPL) is not shipped with the `PeleLMeX` distribution but can be readily installed through the makefile system of `PeleLMeX`. Note that compiling Sundials is necessary even if the simualtion do not involve reactions. To do so, type in the following command: ::
Finally, `PeleLMeX` utilizes the chemical kinetic ODE integrator `CVODE <https://computing.llnl.gov/projects/sundials/cvode>`_. This
Third Party Librabry (TPL) is shipped as a submodule of the `PeleLMeX` distribution and can be readily installed through the makefile system
of `PeleLMeX`. To do so, type in the following command: ::

make -j4 TPL

Note that the installation of `CVODE` requires CMake 3.17.1 or higher.
Note that the installation of `CVODE` requires CMake 3.23.1 or higher.

You are now ready to build your first `PeleLMeX` executable !! Type in: ::

Expand Down Expand Up @@ -352,7 +363,7 @@ the initialization process and the solution will rapidly relax to adapt to the `

Let's now play with the problem parameters to see how the initial solution changes. For instance,
decrease the amplitude of the perturbation, change the ``standoff`` parameter or deactivate the
initial projection by adding ``peleLM.do_init_proj=0`` to the ``PeleLM CONTROL`` block. Examples
initial projection by adding ``peleLM.do_init_proj=0`` to the ``PeleLMeX CONTROL`` block. Examples
of the initial solution varying these parameters are displayed in :numref:`FS_InitTweaks`.

.. figure:: images/tutorials/FS_InitSolTweaks.png
Expand Down
34 changes: 18 additions & 16 deletions Docs/source/manual/Tutorials_FlowPastCyl.rst
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Expand Up @@ -35,26 +35,26 @@ Follow the steps listed below to get to this point:

cd PeleLMeX/Exec/RegTests/EB_FlowPastCylinder

#. Finally, setup the environment variables providing paths to `PeleLMeX` and its dependencies. This can done in
one of two ways:

#. Directly into the `GNUmakefile` by updating the top-most lines as follows: ::
Note that the makefile system is set up such that default paths are automatically set to the
submodules obtained with the recursive *git clone*, however the user can set their own dependencies
in the `GNUmakefile` by updating the top-most lines as follows: ::

PELELMEX_HOME = <path_to_PeleLMeX>
AMREX_HOME =${PELELMEX_HOME}/Submodules/amrex
AMREX_HYDRO_HOME =${PELELMEX_HOME}/Submodules/AMReX-Hydro
PELE_PHYSICS_HOME =${PELELMEX_HOME}/Submodules/PelePhysics

AMREX_HOME = <path_to_MyAMReX>
AMREX_HYDRO_HOME = <path_to_MyAMReXHydro>
PELE_PHYSICS_HOME = <path_to_MyPelePhysics>
SUNDIALS_HOME = <path_to_MySUNDIALS>

#. Exporting shell environement variables (using *bash* for instance): ::
or directly through shell environment variables (using *bash* for instance): ::

export PELELMEX_HOME=<path_to_PeleLMeX>
export AMREX_HOME=${PELELMEX_HOME}/Submodules/amrex
export AMREX_HYDRO_HOME=${PELELMEX_HOME}/Submodules/AMReX-Hydro
export PELE_PHYSICS_HOME=${PELELMEX_HOME}/Submodules/PelePhysics
export AMREX_HOME=<path_to_MyAMReX>
export AMREX_HYDRO_HOME=<path_to_MyAMReXHydro>
export PELE_PHYSICS_HOME=<path_to_MyPelePhysics>
export SUNDIALS_HOME=<path_to_MySUNDIALS>

Both options require to provide the path to where you cloned `PeleLMeX`. Note that using the first option will overwrite any
environement variables you might have previously defined when using this `GNUmakefile`.
Note that using the first option will overwrite any
environment variables you might have previously defined when using this `GNUmakefile`.

You're good to go !

Expand Down Expand Up @@ -212,11 +212,13 @@ Here, the model ``air``, only contains 2 species (O2 and N2). The user is referr
Eos_Model := Fuego
Transport_Model := Constant

Finally, `PeleLMeX` utilizes the chemical kinetic ODE integrator `CVODE <https://computing.llnl.gov/projects/sundials/cvode>`_. This Third Party Librabry (TPL) is not shipped with the `PeleLMeX` distribution but can be readily installed through the makefile system of `PeleLMeX`. Note that compiling Sundials is necessary even if the simualtion do not involve reactions. To do so, type in the following command: ::
Finally, `PeleLMeX` utilizes the chemical kinetic ODE integrator `CVODE <https://computing.llnl.gov/projects/sundials/cvode>`_. This
Third Party Librabry (TPL) is shipped as a submodule of the `PeleLMeX` distribution and can be readily installed through the makefile system
of `PeleLMeX`. To do so, type in the following command: ::

make -j4 TPL

Note that the installation of `CVODE` requires CMake 3.12.1 or higher.
Note that the installation of `CVODE` requires CMake 3.23.1 or higher.

You are now ready to build your first `PeleLMeX` executable !! Type in: ::

Expand Down
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