These install scripts provide a set of executable functions that install the necessary dependencies of DFT-FE on OLCF Frontier machine.
To use these scripts, we assume you have cloned this
repository onto a system where you intend to install DFT-FE.
For example, I installed it into /lustre/orion/[projid]/scratch/$USER/install_DFTFE
after
cloning into the scatch directory
cd /lustre/orion/[projid]/scratch/$USER
git clone https://github.com/dftfeDevelopers/install_DFTFE.git install_DFTFE
cd install_DFTFE
git checkout frontierScriptROCM6Dealii9.5.2
Because it's a better shell, the scripts are written
in the rc
shell language. Install rc
by running
cp src/rcrc $HOME/.rcrc
. ./bin/getrc.sh $HOME/$LMOD_SYSTEM_NAME
rc -l
Note that getrc installs into the $HOME/$LMOD_SYSTEM_NAME/bin
directory, and adds that to your PATH. Also note that in rc shell, the
export
keyword is not used when setting environment variables.
Copying the rcrc startup file to your home directory provides the module command (in case your lmod version is old, and doesn't yet recognize the rc shell).
The module environment intended to run DFT-FE has been extracted
into env2/env.rc
. Edit this file before proceeding any further.
Make sure that your module environment contains some version of the
pre-requisites mentioned there (e.g. python3 and openblas).
This environment file is used both by the install and run
phases of DFT-FE.
The installation itself is contained within the functions in
dftfe2.rc
. Source this script using
. ./dftfe2.rc
and then run the functions listed in that file manually, in order. For example,
install_alglib
install_libxc
install_spglib
install_p4est
install_scalapack
install_ofi_rccl (optional)
install_elpa
install_kokkos
install_dealii
install_dftd4 (optional)
compile_dftfe
Each function follows a standard pattern - download source into $WD/src
,
patch, compile, and install into $INST
. It is HIGHLY recommended
to check all warnings and errors from these installs to be sure
you have not ended up with broken packages.
DFT-FE is built in real and cplx versions, depending on whether you want to enable k-points (implemented in the cplx version only).
Assuming you have already sourced env2/env.rc
, an example
batch script running GPU-enabled DFT-FE on 280 nodes is below:
#!$HOME/$LMOD_SYSTEM_NAME/bin/rc
#SBATCH -A spy007
#SBATCH -J dft14584
#SBATCH -t 00:25:00
#SBATCH -p batch
#SBATCH -N 280
#SBATCH --gpus-per-node 8
#SBATCH --ntasks-per-gpu 1
#SBATCH --gpu-bind closest
OMP_NUM_THREADS = 1
MPICH_VERSION_DISPLAY=1
MPICH_ENV_DISPLAY=1
MPICH_OFI_NIC_POLICY = NUMA
MPICH_GPU_SUPPORT_ENABLED=1
MPICH_SMP_SINGLE_COPY_MODE=NONE
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$INST/lib
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$INST/lib/lib64
LD_LIBRARY_PATH=$CRAY_LD_LIBRARY_PATH:$LD_LIBRARY_PATH
BASE = $WD/src/dftfe/build/release/real
n=`{echo $SLURM_JOB_NUM_NODES '*' 8 | bc}
srun -n $n -c 7 --gpu-bind closest \
$BASE/dftfe parameterFileGPU.prm > output
This uses SLURM_JOB_NUM_NODES
to compute the number of MPI
ranks to use as one per GCD (8 per node). If you wish to run
on a different number of nodes, only the #SBATCH -N 280
needs to be changed.