Installation

Obtaning TChem-atm

TChem-atm is open-source code available on GitHub. It can be downloaded (cloned) with the terminal command

git clone https://github.com/PCLAeroParams/TChem-atm

TChem-atm requires the following third-party libraries:

• Tines
  • Sacado
  • BLAS/LAPACK
  • YAML
  • Sundials
• Gtest
• Skywalker
• Kokkos-kernels

These third-party libraries are submodules in TChem-atm. Thus, we can initialize them (i.e., download and update) using the following command:

git submodule update --init --recursive

Building and installing third-party libraries

The script scripts/tpls_bld.sh clones, builds, and installs TChem-atm's third-party libraries. To use this script, one must provide compiler and configuration information at the top of the script as follows:

MY_CC=gcc # C++ compiler
MY_CXX=g++ # C++ compiler
MY_FC=gfortran # Fortran compiler

To build/install with CUDA ON or OFF, use the flag:

CUDA="ON" # Set to ON/OFF to compile TChem-atm with or without NVIDIA-GPUs support.

To build/install with HIP ON or OFF, use the flag:

HIP="ON" # Set to ON/OFF to compile TChem-atm with or without AMD-GPUs support.

Note that both CUDA and HIP cannot be enabled simultaneously.

To enable OpenMP.

OPENMP="ON"

The following path specifies the location of the TChem-atm source code.

TCHEM_REPOSITORY_PATH=/path/to/tchem-atm/.

Determine whether to install OpenBLAS using this script.

INSTALL_OPENBLAS="ON"

This script initializes submodules and manages the installation/building of third-party libraries within the $PWD/HOST, $PWD/CUDA, or $PWD/HIP directories, based on the selected settings: CUDA/HIP=OFF, CUDA=ON, or HIP=ON. Given that Kokkos and Kokkos-kernels support installation/building with both CUDA and HIP enabled (ON) or disabled (OFF), the script ensures their deployment in both $PWD/HOST and the relevant GPU-specific directories ($PWD/CUDA or $PWD/HIP). Other libraries, however, are exclusively installed in $PWD/HOST. To accommodate all third-party libraries, execute this script initially with CUDA=OFF. For systems equipped with NVIDIA or AMD GPUs, a subsequent run with CUDA=ON or HIP=ON, respectively, is necessary to leverage GPU-specific installations.

Building and installing TChem-atm and Tines

The script scripts/build_script.sh builds and installs TChem-atm and Tines. Similarly to the script for third-party libraries, in scripts/build_script.sh, one must provide the same compiler information and CUDA/HIP flag.

In addition, this script adds the option to turn SACADO="ON" or SACADO="OFF" to enable or disable the SACADO library's automatic differentiation capability.

If OpenBLAS is included as part of a module; USE_THIS_OPENBLAS="MODULE".

The installation path for the third-party libraries is specified by INSTALL_BASE_HOST, and ROOT=/path/to/tchem-atm is where TChem-atm and Tines are installed. If CUDA is ON, libraries will be installed in the ROOT/CUDA directory. If HIP is ON, libraries will be installed in the ROOT/HIP directory. Otherwise, they will be installed in the ROOT/HOST directory.

Finally, To select the build type BUILD_TYPE, choose either DEBUG or RELEASE.