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Installation

This guide walks you through building the project from source, including required dependencies and build steps.

Prerequisites

Before building, make sure the following dependencies are installed on your system:

  • CMake
  • LAPACK
  • MPI (tested with version 3.1)
  • FFTW with MPI support (tested with version 3.3.10)
  • Fortran compiler — Intel (ifx, ifort) or GNU (gfortran)

FFTW must have MPI support

A plain FFTW installation is not sufficient. If the MPI-enabled library is missing, CMake stops at configure time with Could NOT find FFTW (missing: DOUBLE_MPI_LIB).

Environment Setup

Caltech HPC

On Caltech HPC, you can load the required modules with:

module load fftw
module load intel-oneapi-compilers
module load openmpi

Alternatively, if you prefer Intel MPI on Caltech HPC:

module load fftw/3.3.10-oneapi-2023.2.1-7czoymn
module load intel-oneapi-compilers
module load intel-oneapi-mpi

Ubuntu

sudo apt-get install -y gfortran cmake \
    libopenmpi-dev openmpi-bin \
    libfftw3-dev libfftw3-mpi-dev \
    libblas-dev liblapack-dev

libfftw3-mpi-dev is the MPI-enabled FFTW, built against Open MPI.

macOS

brew install gcc cmake open-mpi fftw

LAPACK is provided by the Accelerate framework and needs no package. Homebrew's fftw already ships the MPI library, and gcc provides gfortran.

Choosing a Compiler

CMake picks up the compiler from the FC environment variable:

FC=gfortran cmake -B build

Both compiler families are exercised by CI: Intel ifx on Linux, and gfortran on both Ubuntu and macOS.

Building the Project

cmake -B build
cmake --build build

Alternatively, you can use 

mkdir build
cd build
cmake ..
make

Build Configuration

  • Default build type: Release

  • Compiles with -O3 and enables interprocedural optimization (-ipo for Intel, -flto for GNU)

  • Debug build:
    To enable debugging symbols and backtraces:

cmake -B build -DCMAKE_BUILD_TYPE=Debug