Compiling and Installing Quantum ESPRESSO

Procedure

1. Use PuTTY to log in to the server as the root user.
2. Run the following commands to decompress the Quantum ESPRESSO installation package:

   cd /path/to/QE
   tar -xvf q-e-qe-6.4.1.tar.gz

3. Run the following command to switch to the directory generated after decompression:

   cd q-e-qe-6.4.1

4. Run the following commands to set the BLAS, LAPACK, and ScaLAPACK libraries:

   export BLAS_LIBS="-L/path/to/OPENBLAS/lib -lopenblas"
   export LAPACK_LIBS="-L/path/to/OPENBLAS/lib -lopenblas"
   export SCALAPACK_LIBS="-L/path/to/SCALAPACK -lscalapack"

5. Run the following commands to perform configuration:

   ./configure F90=gfortran F77=gfortran  MPIF90=mpifort MPIF77=mpifort  CC=mpicc \
   FCFLAGS="-O3" CFLAGS="-O3" \
   --with-scalapack=yes \
   --prefix=/path/to/QE

6. Run the following commands to perform compilation and installation:

   make -j 20 pwall
   make install

7. Run the following command to load environment variables:

   export PATH=/path/to/QE/bin:$PATH