Multi-GPU MD Simulations using LAMMPS on eStella Greg Scantlen, COO Creative Consultants LLC

and

Christian Trott, University of Technology - Ilmenau

Creative Consultants LLC

Supplier to Los Alamos and Sandia National Labs since 1986

Custom Systems with Haptics and Stereoscopic Display

Dedicated effort towards better GPU cluster capability

Stereoscopic Computational Microscope

Interactive Stereoscopic MD with Haptics

Remote Stereo Haptic-Interactive Workstation via VirtualGL link to Cluster in

Munich, DE

Creative Consultants LLC

MD Ecosystem

STELLETTO Deskside Supercomputing Power

STELLA GPU-Embedded Scalable Supercomputing

eSTELLA Online MD Simulation Capability

LAMMPSCUDA

• Fast: x5 – x14 per node Speedup

• User-friendly: use existing LAMMPS scripts

• Comprehensive: 26 force fields, long range coulomb, all bonded interactions of LAMMPS

• Scalable: use hundreds of GPUs

Workflow

Nvidia GTX 470 vs Intel i7 950

Multi-GPU Scaling

NCSA Lincoln192 nodes2x Intel X53002x C1060 SDR Infiniband

Billion particle Lennard Jones

Communication Limits

“Duplex” QDR InfiniBand

eStella InfiniBand Tree

eStella

Online LAMMPS / NAMD Simulation capability on our eStella GPU-cluster

Easy as 1-2-3

1. Submit a script, specify number of nodes, email address

2. eStella will queue and run Simulation

3. You will be emailed a link to Log file, Results, Dump File

eStella

eStella users would be pre-charged on a points system based on wall time.

Each user would pay a one-time subscription fee, and maintain credit in their account to pay for the job they would like to submit.

Each job creates a log, error and result files under the user account.

THANKS FOR LISTENING!

www.creativec.com

www.tu-ilmenau.de/lammpscuda