edeustua / quantum_espresso_conda

Quantum espresso conda recipes and build guide

Geek Repo:Geek Repo

Github PK Tool:Github PK Tool

Quantum-Espresso in central HPC System

Compile using the provided HPC environments (not tested)

HPC systems usually provide an interface to configure your environment (c.f. environment variables journaldev and arch wiki). In Caltech's HPC, this system is called modules and allows you to load the various programs and libraries installed in HPC already. Some of them are applications, like quantum-espresso (which is available), others are building tools, like OpenMPI, OpenBLAS, gcc, etc. To list all available modules in HPC use

$ module avail

If you want to be able to scroll you can use

$ module avail 2>&1 | less

To compile Quantum Espresso (QE), you just have to download the source and then load the right modules: a compiler, an MPI library, and a BLAS/Lapack library. The file qe_compile.sh can be used as a reference and can be run in QE's source directory, for example:

$ tar zxvf qe-6.6-ReleasePack.tgz
$ cd qe-6.6
$ bash qe_compile.sh

Once the compilation is complete, the same modules need to be loaded to execute the binary as in qe_run.sh. An example SLURM batch script is provided in qe_example.sb.

Compile using anaconda (tested with QE v6.5)

First you need to get anaconda (miniconda is usually preferred, see this)

$ wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh
$ sh ./Miniconda3-latest-Linux-x86_64.sh

Next, activate the base environment and install conda-build

$ conda activate
$ conda install -c conda-forge conda-build

Once that is done, copy qe-conda-recipe to QE's source folder and build the conda package

$ tar zxvf qe-6.5-ReleasePack.tgz
$ cd qe-6.5
$ cp -r ../qe-conda-recipe .
$ cd qe-conda-recipe
$ conda build -c conda-forge .

If everything goes well, you should have a local QE conda package. Now create a new conda environment environment, for example

$ conda create -n qe -c conda-forge python=3.8
$ conda activate qe

and install the compiled local package

$ conda install -c conda-forge --use-local quantum-espresso

If everything worked well, you should have all QE binaries available in your path.

Loading the installed Quantum-Espresso binaries

In order to use HPC's Quantum Espresso installation, just load it directly using

$ module load openblas/0.3.6 lapack/3.8.0 quantum-espresso/6.6

This command will load the required libaries, OpenBLAS and Lapack, and the executables of quantum-espresso. After everything is loaded, you should be able to access pw.x, pp.x, etc. on your terminal.

One thing to note is that this version does not appear to have been compiled with MPI. This means that you wont be able to take advantage of multiple-node (distributed memory) parllelization. You will only be able to use one node per calculation using OpenBLAS' multiple threads (shared memory parallelization).

About

Quantum espresso conda recipes and build guide


Languages

Language:Shell 100.0%