These install scripts provide a set of executable functions that install the necessary dependencies of DFT-FE on ALCF Polaris.

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 $myprojectdir/install_DFTFE after cloning into the $myprojectdir directory

cd $myprojectdir
git clone https://github.com/dftfeDevelopers/install_DFTFE.git install_DFTFE
cd install_DFTFE
git checkout polarisScript

Because it's a better shell, the scripts are written in the rc shell language. Install rc by running

export LMOD_SYSTEM_NAME=polaris
module load PrgEnv-gnu
module unload craype-accel-nvidia80
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. 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_blis
install_libflame
install_alglib
install_libxc
install_spglib
install_p4est
install_scalapack
install_elpa
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).

An example PBS job submission script running GPU-enabled DFT-FE on 1 nodes is given below after copying the appropriate:

#!/bin/bash -l
#PBS -l select=1:system=polaris
#PBS -l place=scatter
#PBS -l walltime=0:30:00
#PBS -l filesystems=home:grand
#PBS -q debug
#PBS -A QuantMatManufact
#PBS -N myjob

#Enable GPU-MPI (if supported by application) and load required modules (should be similar to env2/env.rc)
#export MPICH_GPU_SUPPORT_ENABLED=1
module load PrgEnv-gnu
module load nvhpc-mixed
module unload cray-libsci
WD=/lus/grand/projects/QuantMatManufact/dsambit/install_DFTFE
BASE=$WD/src/dftfe/build/release/real

#Change to working directory
cd ${PBS_O_WORKDIR}

#MPI and OpenMP settings
NNODES=`wc -l < $PBS_NODEFILE`
NRANKS_PER_NODE=$(nvidia-smi -L | wc -l)
NDEPTH=8
NTHREADS=1

NTOTRANKS=$(( NNODES * NRANKS_PER_NODE ))
#echo "NUM_OF_NODES= ${NNODES} TOTAL_NUM_RANKS= ${NTOTRANKS} RANKS_PER_NODE= ${NRANKS_PER_NODE} THREADS_PER_RANK= ${NTHREADS}"

#For applications that internally handle binding MPI/OpenMP processes to GPUs
mpiexec -n ${NTOTRANKS} --ppn ${NRANKS_PER_NODE} --depth=${NDEPTH} --cpu-bind depth --env OMP_NUM_THREADS=${NTHREADS} -env OMP_PLACES=threads $BASE/dftfe parameterFile_a.prm > output

Note that the above job submission is performed in the default bash shell although the installation was performed using the rc shell. The correct rc shell enviroment from env2/env.rc is used in the above PBS script. To modify number of nodes change the option in PBS -l select=1.