Blue Gene/Q Summit Poster Session

Posters

Quantum Monte Carlo on Blue Gene/Q using QMCPACK: Performance and Applications

Anouar Benali1, L. Shulenburger2, O. A. von Lilienfeld1, L. Killough1, V. Morozov1, N. A. Romero1, J. Kim3
1Argonne National Laboratory (Argonne Leadership Computing Facility)
2Sandia National Laboratory
3Oak Ridge National Laboratory
 

Petascale Dynamic Rupture Modeling

Geoffrey Ely
Argonne National Laboratory (Argonne Leadership Computing Facility)
Abstract          Poster
 

Multi-scale Molecular Dynamics and Parallelization for Blue Gene/Q

Adrian Lange2, Christopher Knight1, Yuxing Peng1, and Gregory A. Voth1,3
1Argonne National Laboratory (2Argonne Leadership Computing Facility)
3University of Chicago
Abstract          Poster

Performing 2D Hamiltonian Replica-Exchange Umbrella Sampling (US/REMD) for Binding Free Energy Calculations on Petascale Supercomputer

Yun Luo1, Wei Jiang1, and Benoit Roux2
1Argonne National Laboratory (Argonne Leadership Computing Facility)
2University of Chicago
Abstract          Poster

Towards Highly Accurate Large-Scale Ab Initio Calculations Using Fragment Molecular Orbital Method

Maricris Mayes1 Graham Fletcher1, Mark Gordon2
1Argonne National Laboratory (Argonne Leadership Computing Facility)
2Iowa State University
Abstract          Poster

Numerical Simulations of a Vertical Tail of a Commercial Aircraft With Active Flow Control

Michel Rasquin1, Jeffrey Martin2, and Kenneth Jansen2
1Argonne National Laboratory (Argonne Leadership Computing Facility)
2University of Colorado Boulder
 

Quantum Chemisty Code Development, Expertise, and Software for Mira

Álvaro Vázquez-Mayagoitia, Jeff Hammond
Argonne National Laboratory (Argonne Leadership Computing Facility)
Abstract          Poster