The program included short talks, poster presentations, and ample time for moderated and unstructured discussions.
A report on the workshop’s outcomes is here.
Organizer: Prof. Anna Krylov, MolSSI Board of Directors, University of Southern California
MolSSI Software Scientists: Benjamin Pritchard, Daniel Smith
Agenda
Sunday, May 7, 2017
6:00-7:00pm: Dinner
7:30 Anna Krylov (USC): “MolSSI and some lessons from previous workshop, goals of the workshop”
7:45 Theresa Windus (Iowa): “Mission of the Molecular Science Consortium”
8:00 Introduction of participants
9:00-10:30 Reception and posters
Monday, May 8, 2017
Breakfast: 7:30-9:00
Session I: Overview of tensors projects and current developments (moderator Daniel Smith)
9:00 Daniel Smith (MolSSI): Overview of tensor projects
9:10 Evgeny Epifanovsky (Q-Chem): Overview of Libtensor
9:30 Ed Solomonik: “An Overview of Cyclops Tensor Framework”
9:50 Ed Valeev (VT): “TiledArray: A composable massively parallel block-sparse tensor framework”
10:10-10:30 Coffee break
10:30 Devin Matthews (UT Austin): “Aquarius and TBLIS: Orthogonal Axes in Multilinear Algebra”
10:50 Karol Kowalskii (PNNL, NWChem): “NWChem, NWChemEX , and new tensor algebra systems for many-body methods”
11:10 Chong Peng (VT): “Many-body toolkit in re-designed Massively Parallel Quantum Chemistry package”
11:30 Moderated discussion: “What problems are we still solving?”
Lunch: 12:00-1:00pm
1:00-6:00pm Free time for unstructured discussions 5:00 Posters (coffee/tea)
Dinner: 6:00-7:00pm
Session II: Computer science perspective (moderator Ben Pritchard)
7:15 Khaled Ibrahim (LBNL): “Scaling Tensor Contractions: A Programming Model Perspective”
7:35 Jeff Hammond (Intel): “Musings on the future of computational chemistry from a hardware perspective.”
7:55 Saday Sadayyapan
8:15 Beverly Sanders (University of Florida), Overview of ACES4 project
8:35 Robert Harrison: “Sustaining innovation — look forward!”
9:00-10:30 Posters and social (cash bar)
Tuesday, May 9, 2017
Breakfast: 7:30-9:00
Session III: Overview of integral projects and current developments (moderator Ben Pritchard)
9:00 Ben Pritchard (MolSSI): Overview of integral projects
9:10 Edmond Chow (Gatech): “Simint: Vectorized Obara-Saika Integral Library”
9:30 Ed Valeev (VT): “The Libint compiler for Gaussian integrals”
9:50 Evgeny Epifanovksy (Q-Chem): Overview of Libqint
10:10 Coffee Break
Session IV: Tensors and integrals in various packages and use cases (moderator Ben Pritchard)
10:30 Qiming Sun (Caltech, PySCF): “Analytical Gaussian integrals on Knights Landing coproccessor”.
10:50 Roland Lindh (Uppsala, MOLCAS): “Integral libraries a redundant notion?”
11:10 Johannes Dieterich (Princeton, TigerCI): “TigerCI: Local multi-reference configuration interaction”
11:30: Moderated discussion
Lunch: 12:00 -1:00
Free time for unstructured discussions 5:00 Posters (coffee/tea)
Dinner: 6-7:00
Session V: Tensors and integrals in various packages and use cases (moderator Daniel Smith)
7:15 Xintian Feng (UC Berkeley/Q-Chem): Cholesky and RI in Q-Chem
7:35 Ilya Kaliman (USC): Libxm: Efficient tensor contraction in a single node and GPU
7:55 Dirk Rehn (Heidelberg): “GATOR program: Response properties based on the Algebraic Diagrammatic Construction of the Complex Polarization Propagator”
8:15 Florian Hampe (Mainz, CFOUR): “EOM-CC Methods in Strong Magnetic Fields: Implementation & Tools”
8:35 Moderated discussion
9:00-10:30 Posters and social (cash bar)
Wednesday, May 10, 2017
Breakfast: 7:30-9:00
Session VI: Interoperability discussion (moderator Theresa Windus)
9:00 Theresa Windus: “Interoperability and use cases”
9:20 Moderated discussion
Topic 1: “Integrals”, Lead: Ben Pritchard
Topic 2: “Tensor Libraries”, Lead: Anna Krylov
Lunch: 12:00 Departure
Participants
- Edmond Chow, Georgia Tech
- Johannes Dieterich, Princeton University
- Evgeny Epifanovsky, QChem
- Xintian Feng, University of California, Berkeley
- Anastasia Gunina, Iowa State
- Jeff Hammond, Intel
- Florian Hampe, University of Mainz
- Robert Harrison, MolSSI Board of Directors, SUNY Stony Brook
- Khaled Ibrahim, Lawrence-Berkeley National Lab
- Andrew James, Virginia Tech
- Ilya Kaliman, University of Southern California
- Karol Kowalski, Pacific Northwest National Lab
- Roland Lindh, Uppsala University
- Devin Matthews, University of Texas
- Adrian Morrison, Ohio State University
- Kaushik Nanda, University of Southern California
- Chong Peng, Virginia Tech
- Pavel Pokhilko, University of Southern California
- Dirk Rehn, University of Heidelberg
- Saday Sadayappan, Ohio State University
- Beverly Sanders, University of Florida
- Edgar Solomonik, University of Illinois at Urbana-Champaign
- John Stanton, University of Florida
- Qiming Sun, California Institute of Technology
- Ruslan Tazhigulov, Boston University
- Eduard Valeyev, Virginia Tech
- Theresa Windus, MolSSI Board of Directors, Iowa State