Quantum ESPRESSO

Quantum ESPRESSO Installation Guide with Specific Compilation Commands¶

Step-by-Step Process for Installing Quantum ESPRESSO (with `make` options)¶

Prerequisites¶

Before starting, make sure the following dependencies are installed:

MPI (Message Passing Interface) - for parallel execution.
Intel MKL (Math Kernel Library) - for optimized math routines.
Compilers:
Intel Fortran (ifort) or GFortran (gfortran).
Intel C Compiler (icc) or GCC (gcc).
BLAS and LAPACK libraries for linear algebra operations.

Step 1: Set Up Environment¶

Source the Intel oneAPI variables (if using Intel compilers and libraries):

   source /opt/intel/oneapi/setvars.sh --force

Set environment for MPI (OpenMPI or Intel MPI) as required.

   export PATH=/path/to/mpi/bin:$PATH
   export LD_LIBRARY_PATH=/path/to/mpi/lib:$LD_LIBRARY_PATH

Step 2: Download Quantum ESPRESSO¶

Extract the downloaded tar file:

   tar xvf q-e-qe-7.5.tar.gz

Rename the extracted folder (optional but keeps things organized):

   mv q-e-qe-7.5 QE
   cd QE

Step 3: Configure the Build¶

Run the ./configure command to set up the build environment.

With MPI, Intel compilers, and Intel MKL libraries:

bash ./configure --prefix=/root/apple/qe \ CC=mpicc FC=mpif90 F90=mpif90 \ --enable-parallel \ LIBDIRS="/opt/intel/oneapi/mkl/2025.3/lib /opt/intel/oneapi/compiler/2025.3/lib /opt/intel/oneapi/mpi/2025.3/lib" \ LDFLAGS="-L/opt/intel/oneapi/mkl/2025.3/lib -L/opt/intel/oneapi/compiler/2025.3/lib -L/opt/intel/oneapi/mpi/2025.3/lib"

Explanation of the command:

--prefix=/root/apple/qe: Install Quantum ESPRESSO in /root/apple/qe.
CC=mpicc: Set the MPI C compiler.
FC=mpif90: Set the MPI Fortran compiler.
F90=mpif90: Set the Fortran 90 compiler.
--enable-parallel: Enable parallel execution.
LIBDIRS and LDFLAGS: Link the necessary Intel libraries, such as Intel MKL, Intel MPI, and Intel compilers.

Step 4: Verifying Compilers and Libraries¶

Before proceeding with the build, verify that the correct compilers and libraries are being used:

which mpicc    # Check MPI C compiler
which mpif90   # Check MPI Fortran compiler
which ifort    # Check Intel Fortran compiler (if applicable)
which icc      # Check Intel C compiler (if applicable)

Also, confirm the availability of necessary libraries like Intel MKL and MPI:

ldconfig -p | grep blas
ldconfig -p | grep lapack

Step 5: Building Quantum ESPRESSO¶

After the configuration is complete, use the make command to compile Quantum ESPRESSO. You can compile everything or specific components of the software.

Option 1: Compile All Components¶

To build all components of Quantum ESPRESSO using parallel execution:

make -j $(nproc) all

-j $(nproc) utilizes all available CPU cores to speed up the compilation.
all compiles the entire Quantum ESPRESSO suite, including all modules and components.

Option 2: Compile Specific Components (e.g., `pw`)¶

If you want to compile a specific component (e.g., pw for Plane-Wave):

make -j $(nproc) pw

This will only compile the pw.x binary, which is the core program of Quantum ESPRESSO for plane-wave-based simulations.

Option 3: Compile All Components with Additional Options¶

Sometimes, you might want to compile everything with optimizations or special configurations:

make -j $(nproc) pwall  # Builds all PW-related components
make -j $(nproc) all    # Compiles all components, including optional ones like TDDFPT, GWW, etc.

Step 6: Installation¶

Once the build process is complete, you can install the compiled binaries by running:

make install

This will install all the compiled binaries into the directory specified by the --prefix option (e.g., /root/apple/qe).

Step 7: Verifying the Installation¶

Check that the binaries have been installed correctly by listing the bin directory:

ls /root/apple/qe-gcc/bin/

You should see executable binaries like pw.x, ph.x, cp.x, etc.

Step 8: Running Quantum ESPRESSO¶

You can now run Quantum ESPRESSO simulations using the installed binaries. For example:

./root/apple/qe-gcc/bin/pw.x -in input_file.in

Where input_file.in is your input file for the simulation.

Troubleshooting Tips¶

Missing libraries: Ensure the correct paths for libraries like Intel MKL, MPI, and other dependencies are properly configured.
Compiler issues: If you encounter issues with the compiler, verify the compiler versions and make sure that the correct environment is loaded (source /opt/intel/oneapi/setvars.sh).
Parallel execution problems: If parallel execution is not working as expected, check that your MPI installation is correctly configured and test with simpler MPI programs.

Summary of `make` Commands¶

Build All Components (using all CPU cores):

   make -j $(nproc) all

Build Specific Components (e.g., pw for plane-wave calculations):

   make -j $(nproc) pw

Build Other Components (e.g., pwall for Plane-Wave calculations or all for everything):

   make -j $(nproc) pwall
   make -j $(nproc) all

Install:

   make install

Run Quantum ESPRESSO:

   ./root/apple/qe-gcc/bin/pw.x -in input_file.in

This guide provides the essential steps and commands to configure, compile, and install Quantum ESPRESSO with parallel execution. It also demonstrates how to build specific components using make commands tailored to your needs.

Quantum ESPRESSO