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INSTALL.md

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Installation

The pCI software package was designed to work primarily on HPC platforms running a Linux operating system. It has also been tested on smaller personal laptops running Microsoft Windows with WSL2.

Required libraries

In order to compile pCI the following software libraries and tools are required:

  • A Fortran compiler, such as GNU Fortran "gfortran" v12.2+, Intel Fortran Classic "ifort" v2020u4+, or LLVM-based Intel Fortran "ifx"
  • CMake v3.13+
  • OpenMPI v4.1+
  • Python v3.9+
  • LAPACK and BLAS, or Intel Math Kernal Library (MKL)

Older versions of each compiler and library may be usable, but the listed versions have been tested.

On HPC clusters

If working on an HPC cluster, environment modules may be available using module load <package> for each required library. Please check your cluster's documentations for more information.

VALET on UD clusters

If working on a UD cluster, a pre-built copy of the latest pCI package is available via VALET. VALET is a tool developed by Dr. Jeffrey Frey that provides the ability to modify your environment without modifying your startup files like .bashrc and .bash_profile as it prevents jobs from failing by keeping a clean login environment.

To load the pCI package to your environment, simply run the following command:

vpkg_require pci

This command automatically configures your environment to include all necessary libraries to run pCI: OpenMPI with an Intel Fortran compiler, as well as latest version of Python to run auxiliary scripts. If using the pre-built pCI distribution, you do not have to compile anything and can ignore the rest of this page.

Obtaining the source code

Users can download the latest version of the pCI code package from our GitHub repository.

via direct download

From the GitHub repository, click on the green <> Code button towards the top, then click Download ZIP. You can then unzip the downloaded file to obtain the source codes.

via git

From the command line, you can clone the latest version:

git clone https://github.com/ud-pci/pCI.git

Building with CMake

The codes are built using CMake with the CMakeLists.txt files in the root and src directories. The following are some example builds on the DARWIN computing cluster.

A general build can be done:

$ cd pCI
$ mkdir build
$ cd build
$ FC=ifort cmake -DMPI_HOME=${OPENMPI_PREFIX} -DCMAKE_INSTALL_PREFIX=$(pwd)/../ ..
   :
$ make
$ make install

If problems related to incompatible compilers or modules, one can specify:

FC=ifort cmake -DCMAKE_Fortran_COMPILER=ifort -DMPI_Fortran_COMPILER=mpifort -DMPI_HOME=${OPENMPI_PREFIX} -DCMAKE_INSTALL_PREFIX=$(pwd)/../ ..

A Debug build can be done:

$ cd pCI
$ mkdir build-debug
$ cd build-debug
$ FC=ifort cmake -DCMAKE_BUILD_TYPE=Debug -DMPI_HOME=${OPENMPI_PREFIX} -DCMAKE_INSTALL_PREFIX=$(pwd)/../debug ..
   :
$ make
$ make install

An optimized build demands a little more:

$ cd ..
$ mkdir build-opt
$ cd build-opt
$ FC=ifort cmake -DCMAKE_BUILD_TYPE=Release -DMPI_HOME=${OPENMPI_PREFIX} -DCMAKE_INSTALL_PREFIX=$(pwd)/../opt -DCMAKE_Fortran_FLAGS_RELEASE="-g -O3 -mcmodel=large -xHost -m64" ..
   :
$ make
$ make install

Running the programs

To run the programs, simply run the executables for the programs:

hfd
bass
add

For the parallel codes, you will have to specify the number of processors.

mpirun -n <nprocs> pbasc
mpirun -n <nprocs> pconf
mpirun -n <nprocs> pdtm
mpirun -n <nprocs> conf_pt
mpirun -n <nprocs> conf_lsj

For the polarizability code pol, you will have to set the number of threads.

export OMP_NUM_THREADS=<nthreads>
pol