Towards the exascale QUANTUM ESPRESSO
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QUANTUM ESPRESSO
towards the exascale
Stefano Baroni
Scuola Internazionale di Studi Superiori ed Avanzati, Trieste
MAX “Materials Design at the Exascale”, has received funding from the European Union’s
Horizon 2020 project call H2020-INFRAEDI-2018-1, grant agreement 824143
what is QUANTUM ESPRESSO
QUANTUM ESPRESSO is the prime open-source suite of
codes for quantum mechanical materials modelling,
based on DFT, plane waves, and pseudo-potentials
what is QUANTUM ESPRESSO
QUANTUM ESPRESSO is the prime open-source suite of
codes for quantum mechanical materials modelling,
based on DFT, plane waves, and pseudo-potentials
• innovation — QE is the workbench of many methodological
innovations in electronic-structure theory (CP, DFPT, tdDFPT, … )
the defining features of • portability — QE is available on many different hardware
QUANTUM ESPRESSO are: architectures and operating systems
• performance — QE is extremely effective on a broad array of
systems, ranging from laptops to supercomputers
QUANTUM ESPRESSO: the impact
1,800+ active users
QUANTUM ESPRESSO: the impact
1,800+ active users 2,000+ citations/year
IOP PUBLISHING IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER JOURNAL OF
J. Phys.: Condens. Matter 21 (2009) 395502 (19pp) J. Phys.: Condens. Matter 21 (2009) 395502 (19pp) doi:10.1088/0953-8984/21/39/395502 doi:10.1
QUANTUM ESPRESSO: QE amanifesto
QUANTUM modular and a modular a
ESPRESSO:
open-source software project for
open-source quantum
software project for qu
simulations of materials
simulations of materials
Paolo Giannozzi1,2 , Stefano Baroni1,3 , Nicola
Paolo Bonini 4
,
Giannozzi 1 ,2
, Stefano Baroni1,3 , Nicola Bonini4 ,
Matteo Calandra5 , Roberto Car6 , Carlo Cavazzoni 7 ,8
Matteo Calandra , 5
, Roberto Car6 , Carlo Cavazzoni7,8,
Davide Ceresoli4 , Guido L Chiarotti9 , Matteo
Davide Ceresoli104 , Guido L Chiarotti9 , Matteo Cococcioni10 ,
Cococcioni
Ismaila Dabo11 , Andrea Dal Corso1,3 , Stefano
Ismaila de Gironcoli 1 ,3
Dabo11 , Andrea , Dal Corso1,3 , Stefano de Gironcoli1,3 ,
Stefano Fabris1,3 , Guido Fratesi12, Ralph Gebauer 1,13
Stefano Fabris , 1,3 , Guido Fratesi12, Ralph Gebauer1,13,
Uwe Gerstmann14, Christos Gougoussis5 , Uwe Anton Kokalj1,1514
Gerstmann , , Christos Gougoussis5 , Anton Kokalj1,15 ,
Michele Lazzeri5 , Layla Martin-Samos1, Nicola
Michele Marzari
Lazzeri 4 5
, , Layla Martin-Samos1, Nicola Marzari4,
Francesco Mauri5 , Riccardo Mazzarello16Francesco Mauri35,9,,Riccardo Mazzarello16 , Stefano Paolini3,9 ,
, Stefano Paolini
Alfredo Pasquarello17,18, Lorenzo PaulattoAlfredo
1 ,3
, Carlo Sbraccia1,†17,,18, Lorenzo Paulatto1,3 , Carlo Sbraccia1,†,
Pasquarello
Sandro Scandolo1,13, Gabriele Sclauzero1,3Sandro Seitsonen15,,13, Gabriele Sclauzero1,3, Ari P Seitsonen5,
, Ari P Scandolo
Alexander Smogunov13 , Paolo Umari1 andAlexander Smogunov13 , Paolo Umari1 and
Renata M Wentzcovitch10,19 Renata M Wentzcovitch10,19
1
CNR-INFM Democritos National Simulation Center, 34100 1 Trieste, Italy
CNR-INFM Democritos National Simulation Center, 34100 Trieste, Italy
2
Dipartimento di Fisica, Università degli Studi di Udine, viaDipartimento
2 delle Scienzedi 208, 33100
Fisica, Udine, degli Studi di Udine, via delle Scienze 208, 33100 Udine,
Università
Italy Italy
3
SISSA—Scuola Internazionale Superiore di Studi Avanzati, 3 via Beirut 2-4, 34151 Trieste
SISSA—Scuola Internazionale Superiore di Studi Avanzati, via Beirut 2-4, 34151 Trieste
Grignano, Italy Grignano, Italy
4
Department of Materials Science and Engineering, Massachusetts
4 Institute
Department of Technology,
of Materials Science and Engineering, Massachusetts Institute of Technology,
Cambridge, MA 02139, USA Cambridge, MA 02139, USA
5
Institut de Minéralogie et de Physique des Milieux Condensés,
5 Université
Institut Pierre et et
de Minéralogie Marie
de Physique des Milieux Condensés, Université Pierre et Marie
Curie, CNRS, IPGP, 140 rue de Lourmel, 75015 Paris, France Curie, CNRS, IPGP, 140 rue de Lourmel, 75015 Paris, France
6
Department of Chemistry, Princeton University, Princeton,6 Department
NJ 08544, USA of Chemistry, Princeton University, Princeton, NJ 08544, USA
7
CINECA National Supercomputing Center, Casalecchio di7 CINECA Reno, 40033 Bologna,
National Italy
Supercomputing Center, Casalecchio di Reno, 40033 Bologna, Italy
8
CNR-INFM S3 Research Center, 41100 Modena, Italy 8 CNR-INFM S3 Research Center, 41100 Modena, Italy
9
SPIN s.r.l., via del Follatoio 12, 34148 Trieste, Italy 9
SPIN s.r.l., via del Follatoio 12, 34148 Trieste, Italy
10
Department of Chemical Engineering and Materials Science, 10 UniversityofofChemical
Department Minnesota, Engineering and Materials Science, University of Minnesota,
151 Amundson Hall, 421 Washington Avenue SE, Minneapolis, MN 55455,Hall,
151 Amundson USA421 Washington Avenue SE, Minneapolis, MN 55455, USA
11
Université Paris-Est, CERMICS, Projet Micmac ENPC-INRIA, 11 6-8 avenue
Université Blaise
Paris-Est, Pascal, Projet Micmac ENPC-INRIA, 6-8 avenue Blaise Pascal,
CERMICS,
QUANTUM ESPRESSO: the impact
1,800+ active users 2,000+ citations/year
IOP PUBLISHING IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER JOURNAL OF
J. Phys.: Condens. Matter 21 (2009) 395502 (19pp) J. Phys.: Condens. Matter 21 (2009) 395502 (19pp) doi:10.1088/0953-8984/21/39/395502 doi:10.1
QUANTUM ESPRESSO: QE amanifesto
QUANTUM modular and a modular a
ESPRESSO:
open-source software project for
open-source quantum
software project for qu
simulations of materials
simulations of materials
Paolo Giannozzi1,2 , Stefano Baroni1,3 , Nicola
Paolo Bonini 4
,
Giannozzi 1 ,2
, Stefano Baroni1,3 , Nicola Bonini4 ,
Matteo Calandra5 , Roberto Car6 , Carlo Cavazzoni 7 ,8
Matteo Calandra , 5
, Roberto Car6 , Carlo Cavazzoni7,8,
Davide Ceresoli4 , Guido L Chiarotti9 , Matteo
Davide Ceresoli104 , Guido L Chiarotti9 , Matteo Cococcioni10 ,
Cococcioni
Ismaila Dabo11 , Andrea Dal Corso1,3 , Stefano
Ismaila de Gironcoli 1 ,3
Dabo11 , Andrea , Dal Corso1,3 , Stefano de Gironcoli1,3 ,
Stefano Fabris1,3 , Guido Fratesi12, Ralph Gebauer 1,13
Stefano Fabris , 1,3 , Guido Fratesi12, Ralph Gebauer1,13,
Uwe Gerstmann14, Christos Gougoussis5 , Uwe Anton Kokalj1,1514
Gerstmann , , Christos Gougoussis5 , Anton Kokalj1,15 ,
50+ active developers, ≈50 merges/month on git
Michele Lazzeri5 , Layla Martin-Samos1, Nicola
Michele
Francesco Mauri5 , Riccardo Mazzarello16Francesco
Marzari
Lazzeri 4 5
, , Layla Martin-Samos1, Nicola Marzari4,
Mauri35,9,,Riccardo Mazzarello16 , Stefano Paolini3,9 ,
, Stefano Paolini
Alfredo Pasquarello17,18, Lorenzo PaulattoAlfredo
1 ,3
, Carlo Sbraccia1,†17,,18, Lorenzo Paulatto1,3 , Carlo Sbraccia1,†,
Pasquarello
Sandro Scandolo1,13, Gabriele Sclauzero1,3Sandro Seitsonen15,,13, Gabriele Sclauzero1,3, Ari P Seitsonen5,
, Ari P Scandolo
Alexander Smogunov13 , Paolo Umari1 andAlexander Smogunov13 , Paolo Umari1 and
Renata M Wentzcovitch10,19 Renata M Wentzcovitch10,19
1
CNR-INFM Democritos National Simulation Center, 34100 1 Trieste, Italy
CNR-INFM Democritos National Simulation Center, 34100 Trieste, Italy
2
Dipartimento di Fisica, Università degli Studi di Udine, viaDipartimento
2 delle Scienzedi 208, 33100
Fisica, Udine, degli Studi di Udine, via delle Scienze 208, 33100 Udine,
Università
Italy Italy
3
SISSA—Scuola Internazionale Superiore di Studi Avanzati, 3 via Beirut 2-4, 34151 Trieste
SISSA—Scuola Internazionale Superiore di Studi Avanzati, via Beirut 2-4, 34151 Trieste
Grignano, Italy Grignano, Italy
4
Department of Materials Science and Engineering, Massachusetts
4 Institute
Department of Technology,
of Materials Science and Engineering, Massachusetts Institute of Technology,
Cambridge, MA 02139, USA Cambridge, MA 02139, USA
5
Institut de Minéralogie et de Physique des Milieux Condensés,
5 Université
Institut Pierre et et
de Minéralogie Marie
de Physique des Milieux Condensés, Université Pierre et Marie
Curie, CNRS, IPGP, 140 rue de Lourmel, 75015 Paris, France Curie, CNRS, IPGP, 140 rue de Lourmel, 75015 Paris, France
6
Department of Chemistry, Princeton University, Princeton,6 Department
NJ 08544, USA of Chemistry, Princeton University, Princeton, NJ 08544, USA
7
CINECA National Supercomputing Center, Casalecchio di7 CINECA Reno, 40033 Bologna,
National Italy
Supercomputing Center, Casalecchio di Reno, 40033 Bologna, Italy
8
CNR-INFM S3 Research Center, 41100 Modena, Italy 8 CNR-INFM S3 Research Center, 41100 Modena, Italy
9
SPIN s.r.l., via del Follatoio 12, 34148 Trieste, Italy 9
SPIN s.r.l., via del Follatoio 12, 34148 Trieste, Italy
10
Department of Chemical Engineering and Materials Science, 10 UniversityofofChemical
Department Minnesota, Engineering and Materials Science, University of Minnesota,
151 Amundson Hall, 421 Washington Avenue SE, Minneapolis, MN 55455,Hall,
151 Amundson USA421 Washington Avenue SE, Minneapolis, MN 55455, USA
11
Université Paris-Est, CERMICS, Projet Micmac ENPC-INRIA, 11 6-8 avenue
Université Blaise
Paris-Est, Pascal, Projet Micmac ENPC-INRIA, 6-8 avenue Blaise Pascal,
CERMICS,
QUANTUM ESPRESSO: the impact
1,800+ active users 2,000+ citations/year
IOP PUBLISHING IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER JOURNAL OF
J. Phys.: Condens. Matter 21 (2009) 395502 (19pp) J. Phys.: Condens. Matter 21 (2009) 395502 (19pp) doi:10.1088/0953-8984/21/39/395502 doi:10.1
QUANTUM ESPRESSO: QE amanifesto
QUANTUM modular and a modular a
ESPRESSO:
open-source software project for
open-source quantum
software project for qu
simulations of materials
simulations of materials
Paolo Giannozzi1,2 , Stefano Baroni1,3 , Nicola
Paolo Bonini 4
,
Giannozzi 1 ,2
, Stefano Baroni1,3 , Nicola Bonini4 ,
Matteo Calandra5 , Roberto Car6 , Carlo Cavazzoni 7 ,8
Matteo Calandra , 5
, Roberto Car6 , Carlo Cavazzoni7,8,
Davide Ceresoli4 , Guido L Chiarotti9 , Matteo
Davide Ceresoli104 , Guido L Chiarotti9 , Matteo Cococcioni10 ,
Cococcioni
Ismaila Dabo11 , Andrea Dal Corso1,3 , Stefano
Ismaila de Gironcoli 1 ,3
Dabo11 , Andrea , Dal Corso1,3 , Stefano de Gironcoli1,3 ,
Stefano Fabris1,3 , Guido Fratesi12, Ralph Gebauer 1,13
Stefano Fabris , 1,3 , Guido Fratesi12, Ralph Gebauer1,13,
Uwe Gerstmann14, Christos Gougoussis5 , Uwe Anton Kokalj1,1514
Gerstmann , , Christos Gougoussis5 , Anton Kokalj1,15 ,
50+ active developers, ≈50 merges/month on git
Michele Lazzeri5 , Layla Martin-Samos1, Nicola
Michele Marzari10-15,000 downloads/release
Lazzeri 4 5
, , Layla Martin-Samos1, Nicola Marzari4,
Francesco Mauri5 , Riccardo Mazzarello16Francesco Mauri35,9,,Riccardo Mazzarello16 , Stefano Paolini3,9 ,
, Stefano Paolini
Alfredo Pasquarello17,18, Lorenzo PaulattoAlfredo
1 ,3
, Carlo Sbraccia1,†17,,18, Lorenzo Paulatto1,3 , Carlo Sbraccia1,†,
Pasquarello
Sandro Scandolo1,13, Gabriele Sclauzero1,3Sandro Seitsonen15,,13, Gabriele Sclauzero1,3, Ari P Seitsonen5,
, Ari P Scandolo
Alexander Smogunov13 , Paolo Umari1 andAlexander Smogunov13 , Paolo Umari1 and
Renata M Wentzcovitch10,19 Renata M Wentzcovitch10,19
1
CNR-INFM Democritos National Simulation Center, 34100 1 Trieste, Italy
CNR-INFM Democritos National Simulation Center, 34100 Trieste, Italy
2
Dipartimento di Fisica, Università degli Studi di Udine, viaDipartimento
2 delle Scienzedi 208, 33100
Fisica, Udine, degli Studi di Udine, via delle Scienze 208, 33100 Udine,
Università
Italy Italy
3
SISSA—Scuola Internazionale Superiore di Studi Avanzati, 3 via Beirut 2-4, 34151 Trieste
SISSA—Scuola Internazionale Superiore di Studi Avanzati, via Beirut 2-4, 34151 Trieste
Grignano, Italy Grignano, Italy
4
Department of Materials Science and Engineering, Massachusetts
4 Institute
Department of Technology,
of Materials Science and Engineering, Massachusetts Institute of Technology,
Cambridge, MA 02139, USA Cambridge, MA 02139, USA
5
Institut de Minéralogie et de Physique des Milieux Condensés,
5 Université
Institut Pierre et et
de Minéralogie Marie
de Physique des Milieux Condensés, Université Pierre et Marie
Curie, CNRS, IPGP, 140 rue de Lourmel, 75015 Paris, France Curie, CNRS, IPGP, 140 rue de Lourmel, 75015 Paris, France
6
Department of Chemistry, Princeton University, Princeton,6 Department
NJ 08544, USA of Chemistry, Princeton University, Princeton, NJ 08544, USA
7
CINECA National Supercomputing Center, Casalecchio di7 CINECA Reno, 40033 Bologna,
National Italy
Supercomputing Center, Casalecchio di Reno, 40033 Bologna, Italy
8
CNR-INFM S3 Research Center, 41100 Modena, Italy 8 CNR-INFM S3 Research Center, 41100 Modena, Italy
9
SPIN s.r.l., via del Follatoio 12, 34148 Trieste, Italy 9
SPIN s.r.l., via del Follatoio 12, 34148 Trieste, Italy
10
Department of Chemical Engineering and Materials Science, 10 UniversityofofChemical
Department Minnesota, Engineering and Materials Science, University of Minnesota,
151 Amundson Hall, 421 Washington Avenue SE, Minneapolis, MN 55455,Hall,
151 Amundson USA421 Washington Avenue SE, Minneapolis, MN 55455, USA
11
Université Paris-Est, CERMICS, Projet Micmac ENPC-INRIA, 11 6-8 avenue
Université Blaise
Paris-Est, Pascal, Projet Micmac ENPC-INRIA, 6-8 avenue Blaise Pascal,
CERMICS,
QUANTUM ESPRESSO: the impact
PRACE materials & chemistry
project breakup per code
QUANTUM ESPRESSO on the marketplace custom-built solutions
QUANTUM ESPRESSO on the marketplace
custom-built solutions OH
O
HO O
OH
O O
HO OH
-
O
HOQUANTUM ESPRESSO on the marketplace
custom-built solutions OH
O
HO O
OH
O O
HO OH
-
O
HO
Absorption Spectrum
400 500 600 700
λ(nm)QUANTUM ESPRESSO on the marketplace
custom-built solutions OH
O
HO O
OH
O O
HO OH
-
O
HO
Absorption Spectrum
400 500 600 700 400 500 600 700
λ(nm) λ(nm)QUANTUM ESPRESSO on the marketplace
custom-built solutions OH
O
HO O
OH
O O
HO OH
-
O
HO
Absorption Spectrum
400 500 600 700 400 500 600 700
λ(nm) λ(nm)
turn-key solutionsfrom the supermarket shelf up to the heavens
what are the giant icy planets made of?
P=175 GPa
ice X
Uranusfrom the supermarket shelf up to the heavens
what are the giant icy planets made of?
P=175 GPa
ice X
Uranusfrom the supermarket shelf up to the heavens
what are the giant icy planets made of?
P=175 GPa
ice X
Uranusfrom the supermarket shelf up to the heavens
what are the giant icy planets made of?
P=175 GPa
ice X
Uranus
ARTICLE
https://doi.org/10.1038/s41467-020-17275-5 OPEN
Heat and charge transport
ARTICLE
OPEN
https://doi.org/10.1038/s41467-020-17275-5
in H2O at ice-giant
conditions from ab initio molecular dynamics
Heat
simulations and charge transport in H 2 O at ice-giant
conditions from ab initio✉ molecular dynamics
1,4 2 1,3
Federico Grasselli , Lars Stixrude & Stefano Baroni
simulations
1,4 2 1,3 ✉
:,;from the supermarket shelf up to the heavens
what are the giant icy planets made of?
P=175 GPa
ice X
Uranus
ARTICLE
https://doi.org/10.1038/s41467-020-17275-5 OPEN
Heat and charge transport
ARTICLE
OPEN
https://doi.org/10.1038/s41467-020-17275-5
in H2O at ice-giant
conditions from ab initio molecular dynamics
Heat
simulations and charge transport in H 2 O at ice-giant
conditions from ab initio✉ molecular dynamics
1,4 2 1,3
Federico Grasselli , Lars Stixrude & Stefano Baroni
simulations
1,4 2 1,3 ✉
:,;QUANTUM ESPRESSO towards the exascale
CNT + Porphyrin
WALL time total h_psi _diaghg
200
time per iteration (sec)
100
80
porphyrin@CNT
1024
1024
256
484
60
40
20
1024 2048 4096 8192
CORES
porphyrin@CNT
1,500+ atoms
3,200+ electrons
2.4 × 106 PWsQUANTUM ESPRESSO towards the exascale
CNT + Porphyrin
WALL time total h_psi _diaghg
200
time per iteration (sec)
100
80
porphyrin@CNT
1024
1024
256
484
60
40
20
1024 2048 4096 8192
CORES
porphyrin@CNT
1,500+ atoms
3,200+ electrons Au112 surface
2.4 × 106 PWs
courtesy of NVIDIA CorporationQUANTUM ESPRESSO towards the exascale
porphyrin@CNT
porphyrin@CNT
1,500+ atoms
3,200+ electrons Au112 surface
2.4 × 106 PWs
courtesy of NVIDIA CorporationJOIN THE COMMUNITY NOW!
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