Container recipes of Quantum Espresso for gpu, architecture x86_64 based on CentOS 7.
In the specific:
- CentOS 7 with cuda library (10.0-devel-centos7)
- GNU compiler 4.8.5
- Python 2.7
- Python 3.6
- Intel mkl 2019.4-070
- PGI 19.10 (2019), C and fortran compilers developed by Nvidia
- Openmpi 4.0.1 (compiled with support for cuda, psm2, pmix, verbs)
- Quantum Espresso 6.4.1a1_mod ( compiled with --with-cuda-runtime=10.0 --with-cuda-cc=70 --enable-openmp --enable-openmp=yes --enable-parallel=yes)
This recipe works in the Cineca cluster (arch x86_64):
- Galileo