multi-gpu md simulations using lammps on estella · online lammps / namd simulation capability on...
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Multi-GPU MD Simulations using LAMMPS on eStella Greg Scantlen, COO Creative Consultants LLC
and
Christian Trott, University of Technology - Ilmenau
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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
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Stereoscopic Computational Microscope
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Interactive Stereoscopic MD with Haptics
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Remote Stereo Haptic-Interactive Workstation via VirtualGL link to Cluster in
Munich, DE
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Creative Consultants LLC
MD Ecosystem
STELLETTO Deskside Supercomputing Power
STELLA GPU-Embedded Scalable Supercomputing
eSTELLA Online MD Simulation Capability
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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
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Workflow
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Nvidia GTX 470 vs Intel i7 950
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Multi-GPU Scaling
NCSA Lincoln192 nodes2x Intel X53002x C1060 SDR Infiniband
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Billion particle Lennard Jones
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Communication Limits
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“Duplex” QDR InfiniBand
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eStella InfiniBand Tree
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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
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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.