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Installing QE

Procedure

  1. Use PuTTY to log in to the server as the root user.
  2. Run the following command to install the LAPACK and BLAS libraries:
    yum install lapack* blas* -y
  3. Run the following commands to decompress the QE installation package:
    cd /path/to/QE
    tar -xvf q-e-qe-6.4.1.tar.gz
  4. Run the following command to go to the directory generated after decompression:
    cd q-e-qe-6.4.1
  5. Run the following command to perform the configuration:
    ./configure F90=gfortran F77=gfortran MPIF90=mpifort MPIF77=mpifort CC=mpicc FCFLAGS="-O3" CFLAGS="-O3" --with-scalapack=yes --build=aarch64-unknown-linux-gnu --prefix=/path/to/QE
  6. Run the following command to modify the PP/src/Makefile file:
    1. Open the PP/src/Makefile file.
      vi PP/src/Makefile
    2. Press i to go to the insert mode.
      • Add the following line below line 49:
        pw_export.o \

      • Add the following content to the end of line 66:
        pw_export.x

      • Add four lines below line 221:
        1. In common mode, move the cursor to line 217 and press 4yy to copy lines 217 to 220.
        2. Move the cursor to line 222 and press p to paste.
        3. Modify the content of lines 222 and 224, as shown in the following figure:

        If you add lines 222 to 225 in insert mode, the font color of part of the content does not change. That is, the modification does not take effect and the executable file of pw_export.x fails to be compiled. Therefore, copy the first four lines and keep them consistent before modifying part of the content.

    3. Press Esc, type :wq!, and press Enter to save the file and exit.
  7. Run the following commands to perform the compilation and installation.
    make -j 16 pwall
    make install