MATERIALAB

Installation of QE & Environ

General instructions to install both Quantum Espresso (QE) and Environ can be found on the Environ website here.
That includes the links to Github/Gitlab QE and Environ pages and to the detailed Environ Installation Instructions here.

To install QE & Environ on Talon you can follow the procedure below, detailed explained in the above links
To install QE & Environ on Cruntch, the procedure is the same as installing on talon except the modules to load
  1. From your Talon scratch directory (where you run the simulations!), load the Modules:
    $ module purge
    $ module load slurm
    $ module load intel/compilers intel/mkl intel/IMPI python
    Modules to load on Cruntch​
    $ module load intel/17.0+mkl python/3.7.7
  2. Get the last release of QE (or the one you need) from Github:
    $ git clone https://github.com/QEF/q-e.git
    $ cd into the QE directory and run the checkout:
    $ git checkout qe-6.8
    [or a different version of QE]
  3. Get the last release of Environ (or the one you need) from Github [from the the QE directory!]:
    $ git clone https://github.com/environ-developers/Environ.git
    $ cd back into the QE directory
  4. From the Environ directory on Talon scratch run the configure and installation commands for QE and Environ:
    $ ./configure MPIF90=mpiifort CC=mpiicc
    $ cd into the Environ directory
    $ ./configure MPIF90=mpiifort CC=mpiicc
    $ make install
    $ Select the package to install Environ into
    $ Input the number of cores to use when compiling
  5. Test QE+Environ (pw.x):
    $ cd into the /test/ directory in the Environ directory (in the QE directory) and run:
    $ make run-tests-pw-serial
    or $ make run-tests-pw-parallel (for the parallel version)
​To clean up the compilation of Environ (and of QE) follow the steps below, also available here:
           $ cd into the Environ directory
          $ make uninstall

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