Version 5.1 Compilation
With Intel compiler and either OpenMPI or MVAPICH2:
Benchmarks
Quantumespresso.txt Last modified: 2020/12/30 21:10 by root. Show pagesource; Old revisions; Backlinks; Back to top; Except where otherwise noted.
- We know that both Quantum ESPRESSO and VASP can perform lots of different kinds of simulations of materials. But what can VASP do that Quantum ESPRESSO can not, and vice-versa?
- Quantum ESPRESSO is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License. It is based on density-functional theory, plane wave basis sets, and pseudopotentials (both norm-conserving and ultrasoft).
- Quantum ESPRESSO is an OpenSource density functional theory (DFT) code and widely used in Materials Science and Quantum Chemistry to compute states of complex systems. It can be used for numerous purposes, including calculating the adsorption properties of porous materials, computing the thermodynamic and optical properties of existing and new.
Quantum Espresso Fet
We run AUSURF112 from Espresso Benchmarks and compare with Glenn Lockwood who ran the AUSURF112 benchmark on SDSC Comet and on the Trestles system when it was at SDSC. Unfortunately, the AUSURF112 benchmark generally ends the simulation with
convergence NOT achieved after 2 iterations: stopping
, but it does so fairly repeatably so may be timed.The tables shows Lockwood's and our times. We add 32×4 core runs for Trestles as we think node-to-node is the more representative comparison. Our newer versions of OpenMPI show better results on the almost-identical hardware than Lockwood.
Walltime | CoresxNodes | Intel/Mvapich | Intel/OpenMPI |
---|---|---|---|
Lockwood Gordon E5-2670 | 16x4 | 470 | 580 |
Lockwood Trestles AMD6136 | 32x2 | 1060 | 1440 |
Our E5-2650V2 | 16x4 | na | 475 |
Our E5-2670 | 16x4 | 456 | 488 |
Our Trestles AMD6136 | 32x2 | (1) | 1007 |
Our Trestles AMD6136 | 32x4 | 642 | 762 |
(1) Fails with error charge is wrong.
Notes
Each run fails with error messages (depending on MPI type) and RC 1 after terminating normally according to the log. This appears harmless:
Continuing Work
Quantum Espresso Gui
ELPA in newer versions of Espresso is reportedly faster than Scalapack.
OpenMPI threading.
MKL threading.
Quantum Espresso Epw
FFTW fft vs. Intel fft on AMD.