Install DFT-FE

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

To use the script, we assume you have cloned this repository onto a system where you intend to install DFT-FE. For example, I installed it into $myscratch/install_DFTFE after cloning into the scatch directory

cd $myscratch
git clone https://github.com/dftfeDevelopers/install_DFTFE.git install_DFTFE
cd install_DFTFE
git checkout greatlakesScriptDealii9.5.2

Pre-requisites

Log into an interactive 1 node job (CAUTION:without interactive job the installation process may crash on the login node) on greatlakes

salloc --nodes=1 --time=4:00:00 --account=(accountname) --ntasks-per-node=36 --mem-per-cpu=5GB

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).

Module Environment

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.

$vim env2/env.rc 
module load gcc/13.2.0
module load mkl/2023.2.1
module load openmpi/5.0.3
module load cmake/3.26.3
module load boost/1.78.0

WD=$myscratch/install_DFTFE (definitely change this path)
INST=$WD/env2

The above environment file is used both by the install and run phases of DFT-FE. Additional instructions for DFT-FE developers: Add the following to your .bashrc

export PATH=$PATH:/home/vikramg/DFT-softwares-gcc/numdiff/install

Running the installation

The installation itself is contained within the functions in dftfe2.rc. Source the dftfe2.rc script inside install_DFTFE folder using

. ./dftfe2.rc

Next run the functions listed in that file manually, in order. For example,

install_alglib
install_libxc
install_spglib
install_p4est
install_scalapack
install_elpa
install_kokkos
install_petsc
install_slepc
install_dealii_real
install_dealii_complex
install_dftd4 (optional)
compile_dftfe

or install everything in one shot using

install_all

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.

Running DFT-FE

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 DFT-FE on 1 node is below:

#!$HOME/$LMOD_SYSTEM_NAME/bin/rc

#SBATCH --job-name testdftfe
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=36
#SBATCH --mem-per-cpu=5g
#SBATCH --time=1:00:00
#SBATCH --account=vikramg1

export OMP_NUM_THREADS=1
srun dftfe parameters.prm > output