18
Multi-GPU MD Simulations using LAMMPS on eStella Greg Scantlen, COO Creative Consultants LLC and Christian Trott, University of Technology - Ilmenau
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.
