- 1Suggested
- 2OBSOLETE
- Quantum Espresso Parallelization
- Quantum Espresso Epw
- Quantum Espresso Tutorial
- Quantum Espresso Manual
Suggested
- I wish to exploit the power of intel mkl in Quantum Espresso, which is a popular open-source first-principle calculation suite. I found this tutorial named 'Quantum ESPRESSO. for Intel® Xeon Phi™ Coprocessor', in the intel document, which is quite in detail, illustrate step by step the setup flow for the software using intel compiler and mkl.
- Quantum ESPRESSO has 21 repositories available. Follow their code on GitHub.
- Quantum Espresso » Cell relaxation; Cell relaxation &control calculation = 'vc-relax' prefix = 'silicon' outdir = './tmp/' pseudodir = './' etotconvthr = 1e-5 forcconvthr = 1e-4 / &system ibrav=2, celldm(1) =14, nat=2, ntyp=1, ecutwfc=30 / &electrons convthr=1e-7 mixingbeta = 0.6 / &ions / &cell celldofree='ibrav' / ATOMICSPECIES Si.
Standard Proteus nodes
Quantum-ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. Quantum Espresso lets me do this by two ways: one using older 'relax' optimization where cell parameters don't change and a second one where I can optimize not only positions of atoms inside cell.
- intel/composerxe/2015.1.133
- proteus-openmpi/intel/2015/1.8.1-mlnx-ofed
New Proteus (Intel Sky Lake) nodes
- intel/composerxe/2019u1
- proteus-openmpi/intel/2019/3.1.4
Compilation Options
- -O3 -xHost
- use MKL; see Compiling for Intel with Intel Composer XE, MKL, and Intel MPI#MKL Link Line Advisor
- if the authors of the code you are compiling have set up the makefiles or build scripts properly, you should not have to set the MKL-related options
Running
- Use fixed16 or fixed40 PEs
Compiled using Intel Compilers. See Compiling for Intel with Intel Composer XE, MKL, and Intel MPI.
Environment
Modules needed:
Environment variables:
Download
Individually from http://www.qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse&frs_package_id=18
Configure
Quantum Espresso Parallelization
Check the file Configure.out to see that all the appropriate libraries were picked up:
Modify make.sys
Quantum Espresso Epw
Build
Running
Quantum Espresso Tutorial
Since this uses Intel MPI, the intelmpi parallel environment (PE) must be requested in the job script, e.g.
Quantum Espresso Manual