QuantumEspresso_Run_README.txt

Running The Quantum Espresso Test Cases
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1. Unpack the tar file containing the input files (command file .in and
pseudopotentials .UPF) in the directory where you want to run the program. For example,

tar zxvf QuantumEspresso_TestCaseA.tar.gz

2. Find the command file cp.in (test cae A) or pw.in (test case B) and check
that the variable pseudo_dir is set to the location of the UPF files, for
example the current directory

 pseudo_dir = './'

3. Create a batch file and include in the file the command to launch MPI jobs
(this is system dependent). The benchmark data have been collected varying the
number of MPI tasks only so if the Quantum Espresso version has been compiled
with OpenMP support you should set the number of OpenMP threads to 1. Most
batch scripts will thus contain lines such as:

export OMP_NUM_THREADS=1
mpirun path-to-exectuable/pw.x < cp.in

but check your local documentation.

4. The output including timing information will be sent to standard output.

Cineca 13/08/2013