OLCF Frontier

If this is your first time building MFIX-Exa on Joule2, please review the general notes below and Basics section first.

• To access Summit, you will need an OLCF account and an RSA token.

• The name of the MFIX-Exa account is cfd122

• These instructions build MFIX-Exa on the login nodes using -j8 CPUs. You may have to decrease this value if there is high traffic or you may want to increase this value if you are on a compute node interactively.

• The instructions assume that you are compiling in a directory inside of the mfix directory.

• For the dependencies, it is assumed that you have set the following environment variables:

  export HYPRE_INSTALL_DIR=$HOME/<path/to/my/hypre-install-dir>
  export CSG_INSTALL_DIR=$HOME/<path/to/my/csg-dep-install-dir>
  export ASCENT_INSTALL_DIR=$HOME/<path/to/my/ascent-install-dir>
  

  to a path that you have read/write access to. You will need to recall these paths later if you want to build MFIX-Exa with the optional dependencies.

• After building the mfix executable (with cmake), you can build the PIC-to-DEM restarter app by executing the following command in the build directory

  cmake --build . --target pic2dem
  

• These instructions have targeded the Cray Programming Environment. The GNU PE _should_ also work, but it has not been tested. Please see previous notes on Crusher TDS.

Warning

MFIX-Exa currently experiences a floating point exception when running with ascent support. Make sure all of the fpe traps in your inputs are off.

Basics

Source code

Before building, first obtain a copy of the source code following the instructions on the MFIX-Exa website.

Modules

These build notes target the (default) PrgEnv-cray programming environment and the cmake build method.

CPUGPU

module purge
module reset
module load cmake/3.23.2
module load cpe/22.12
module load craype-accel-amd-gfx90a
module load cray-mpich/8.1.23
module load gmp/6.2.1
module load boost/1.79.0

Building MFIX-Exa

The commands below are the superbuild instructions, i.e., AMReX is built as part of the MFIX-Exa build process. To build MFIX-Exa with hypre, csg and/or ascent dependencies, you first need to build and install these libraries and their dependencies. Instructions on building the necessary dependencies are below and should be successfully installed first. These instructions are currently only provided for cmake.

CPUGPUCPU-fullGPU-full

cmake -DCMAKE_BUILD_TYPE=Release \
      -DAMReX_TINY_PROFILE=no \
      -DMFIX_MPI=yes \
      -DMFIX_OMP=no \
      -DMFIX_GPU_BACKEND=NONE \
      -DMFIX_CSG=no \
      -DMFIX_HYPRE=no \
      ../
make -j8

Optional build dependencies

The following dependencies need to be built and installed prior to following any of the full build instructions above.

1. HYPRE

   CPUGPU

   git clone https://github.com/hypre-space/hypre.git
   pushd hypre/src/
   git checkout v2.26.0
   ./configure --prefix=$HYPRE_INSTALL_DIR --with-MPI
   make -j8 install
   popd
   

2. Catch2

   git clone --depth 1 --branch v2.13.7 https://github.com/catchorg/Catch2
   pushd Catch2/
   cmake -S . -B build -DCMAKE_INSTALL_PREFIX=$CSG_INSTALL_DIR
   cd build/
   make -j8 install
   popd
   

3. MPFR

   wget https://www.mpfr.org/mpfr-current/mpfr-4.2.0.tar.gz
   tar -zxvf mpfr-4.2.0.tar.gz
   pushd mpfr-4.2.0/
   ./configure --prefix=$CSG_INSTALL_DIR \
               --with-gmp-lib=${OLCF_GMP_ROOT}/lib \
               --with-gmp-include=${OLCF_GMP_ROOT}/include
   make -j8 install
   popd
   

4. CGAL

   git clone --depth 1 --branch v5.3 https://github.com/CGAL/cgal
   pushd cgal/
   cmake -S . -B build -DCMAKE_INSTALL_PREFIX=$CSG_INSTALL_DIR
   cd build/
   make -j8 install
   popd
   

5. PEGTL

   git clone --branch 3.2.2 https://github.com/taocpp/PEGTL
   pushd PEGTL/
   cmake -S . -B build -DCMAKE_INSTALL_PREFIX=$CSG_INSTALL_DIR
   cd build/
   make -j8 install
   popd
   

6. Conduit

   git clone --recursive https://github.com/LLNL/conduit.git
   pushd conduit/
   git checkout v0.8.6
   mkdir build && cd build
   cmake -S ../src -DCMAKE_INSTALL_PREFIX=$ASCENT_INSTALL_DIR \
         -DCMAKE_BUILD_TYPE=Release \
         -DENABLE_OPENMP=OFF \
         -DENABLE_MPI=ON \
         -DENABLE_CUDA=OFF \
         -DENABLE_PYTHON=OFF \
         -DENABLE_GTEST=OFF \
         -DENABLE_TESTS=OFF
   make -j8 install
   popd
   

7. Vtk-m

   git clone --branch master https://gitlab.kitware.com/vtk/vtk-m.git
   pushd vtk-m/
   git checkout v1.9.0
   mkdir build && cd build/
   cmake -S ../ -DCMAKE_INSTALL_PREFIX=$ASCENT_INSTALL_DIR \
         -DCMAKE_BUILD_TYPE=Release \
         -DVTKm_ENABLE_OPENMP=OFF \
         -DVTKm_ENABLE_MPI=ON \
         -DVTKm_ENABLE_CUDA=OFF \
         -DVTKm_USE_64BIT_IDS=OFF \
         -DVTKm_USE_DOUBLE_PRECISION=ON \
         -DVTKm_USE_DEFAULT_TYPES_FOR_ASCENT=ON \
         -DVTKm_NO_DEPRECATED_VIRTUAL=ON \
         -DVTKm_ENABLE_TESTING=OFF
   make -j8 install
   popd
   

8. Ascent

   git clone --recursive https://github.com/Alpine-DAV/ascent.git
   pushd ascent
   git checkout v0.9.0
   mkdir build && cd build/
   cmake -S ../src -DCMAKE_INSTALL_PREFIX=$ASCENT_INSTALL_DIR \
         -DCMAKE_BUILD_TYPE=Release \
         -DCONDUIT_DIR=$ASCENT_INSTALL_DIR \
         -DVTKM_DIR=$ASCENT_INSTALL_DIR \
         -DENABLE_VTKH=ON \
         -DENABLE_FORTRAN=OFF \
         -DENABLE_PYTHON=OFF \
         -DENABLE_DOCS=OFF \
         -DBUILD_SHARED_LIBS=ON \
         -DENABLE_GTEST=OFF \
         -DENABLE_TESTS=OFF
   make -j8 install
   popd
   

Running Jobs

Common Slurm commands:

• sinfo see available/allocated resources

• sbatch runit.sh submit a cpu job to the queue

• squeue -u USER check job status of user USER

• squeue -p PARTITION check job status of partition PARTITION

• scancel JOBID kill a job with id JOBID

• salloc -N 1 -q debug -A CFD122 -J build -t 01:00:00 grab an interactive node for an hour

Example run scripts:

Warning

Even when running a CPU-only MFIX-Exa build, you do still have to load ROCm to avoid a missing loading shared libraries: libamdhip64.so.5) error. The FI_* flags seem to be unnecessary for CPU-only runs, but this has not been extensively tested yet.

#!/bin/bash -l

#SBATCH -A CFD122
#SBATCH -J runxyz
#SBATCH -o job_%x-%j.out
#SBATCH -e job_%x-%j.err
#SBATCH --threads-per-core=1
#SBATCH -t 00:15:00
#SBATCH -N 2

nodes=2
nrs=16
omp=1

module purge
module reset
module load cmake/3.23.2
module load cpe/22.12
module load craype-accel-amd-gfx90a
module load rocm/5.4.3
module load cray-mpich/8.1.23
module load cce/15.0.0  # must be loaded after rocm
module load gmp/6.2.1
module load boost/1.79.0

export OMP_NUM_THREADS=$omp
export MPICH_GPU_SUPPORT_ENABLED=1  # remove for cpu only
#export FI_MR_CACHE_MAX_COUNT=0      # libfabric disable caching
export FI_MR_CACHE_MONITOR=memhooks
export FI_CXI_RX_MATCH_MODE=software
export FI_CXI_REQ_BUF_SIZE=12582912
export FI_CXI_REQ_BUF_MIN_POSTED=6
export FI_CXI_DEFAULT_CQ_SIZE=131072

srun -N $nodes -n $nrs -c1 --ntasks-per-gpu=1 --gpu-bind=closest ./mfix inputs > screen.txt

#cpu srun -N $nodes -n $nrs -c1 ./mfix inputs > screen.txt