Performance analysis of the NWChem TCE for different communication patterns Priyanka Ghosh Jeff R.Hammond

Source URL: www.dcs.warwick.ac.uk

Building Multi-Petaflop Systems with MVAPICH2 and Global Arrays ABHINAV VISHNU*, JEFFREY DAILY, BRUCE PALMER, HUBERTUS VAN DAM, KAROL KOWALSKI, DARREN KERBYSON, AND ADOLFY HOISIE

Source URL: mug.mvapich.cse.ohio-state.edu

• Computing
• Free software
• Global Arrays
• NWChem
• K computer
• MVAPICH
• MPI
• Xeon
• Message Passing Interface

NWChem and Global Arrays Applications using MPI-3 RMA Jeff Hammond Extreme Scalability Group & Parallel Computing Lab Intel Corporation (Portland, OR)

Source URL: mug.mvapich.cse.ohio-state.edu

• Computing
• Concurrent computing
• Computer programming
• Parallel computing
• Free software
• MPICH
• Global Arrays
• NWChem
• Charm++
• MVAPICH
• Lis
• Supercomputer

Lakshminarasimhan
Seshagiri,
Meng‐Shiou
Wu,
Masha
Sosonkina
 Ames
Laboratory
,
Ames,
IA
50011
 Zhao
Zhang
 Iowa
State
University,
Ames,
IA
50011
 *
This
work
was
supporte

Source URL: iwapt.org

• Computational chemistry
• GAMESS
• Theoretical chemistry
• MOLPRO
• NWChem
• Firefly
• Fragment molecular orbital

Preparing Applications for current and future Systems: Experiences at PNNL Darren J. Kerbyson Laboratory Fellow, HPC Group Lead August 27th 2014

Source URL: mug.mvapich.cse.ohio-state.edu

• Supercomputers
• Parallel computing
• Cray
• Environmental Molecular Sciences Laboratory
• Pacific Northwest National Laboratory
• Appro
• NWChem
• MADNESS
• Windows HPC Server
• Jaguar
• NCAR-Wyoming Supercomputing Center
• Texas Advanced Computing Center

ADVANCES IN ELECTRONIC STRUCTURE THEORY: GAMESS A DECADE LATER MARK S. GORDON AND MICHAEL W. SCHMIDT DEPARTMENT OF CHEMISTRY AND AMES LABORATORY, IOWA STATE UNIVERSITY, AMES, IA 50011

Source URL: www.msg.ameslab.gov

• Quantum chemistry
• Computational chemistry
• Theoretical chemistry
• Multi-configurational self-consistent field
• Electronic correlation
• GAMESS
• Complete active space
• Coupled cluster
• MOLCAS
• Configuration interaction
• Ab initio quantum chemistry methods
• NWChem

Inspector/Executor Load Balancing Algorithms for Block-Sparse Tensor Contractions 1 Ozog , 2 Hammond ,

Source URL: nic.uoregon.edu

• Computing
• Parallel computing
• NWChem
• Load balancing
• Multi-core processor
• Partition
• Computer cluster

WorkQ: A Many-Core Producer/Consumer Execution Model Applied to PGAS Computations David Ozog, Allen Malony Jeff R. Hammond

Source URL: ix.cs.uoregon.edu

• Concurrent computing
• Computing
• Parallel computing
• Message Passing Interface
• Work stealing
• Partitioned global address space
• NWChem
• SPMD
• Distributed computing
• Computer cluster
• Tensor Contraction Engine
• Scheduling

ER-flow Application Description Template Application Name: NWChem – Transition State Search Application domain: Quantum Chemistry Brief description of application

Source URL: www.erflow.eu