Some of the world’s most pressing scientific and engineering problems can only be solved using modern HPC data centers. Breakthrough performance can be achieved with dramatically fewer servers, less power consumption, and reduced network overhead, resulting in a total cost savings of 5X to 10X with NVIDIA A100, V100 and T4 GPUs.
The node replacement factor is the number of CPU-only servers that can be replaced by a single GPU-accelerated server (NRF). NRF is calculated by comparing the performance of an application on up to eight CPU-only servers. The NRF is then calculated at a larger scale using linear scaling. Application-specific factors influence NRF.
AMBER
Molecular Dynamics Suite of programs to simulate molecular dynamics on biomolecule
VERSION 20.12-AT_21.12
ACCELERATED FEATURES PMEMD Explicit Solvent and GB Implicit Solvent
SCALABILITY Multi-GPU and Single Node
MORE INFORMATION http://ambermd.org/GPUSupport.ph
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CHROMA
Physics Lattice Quantum Chromodynamics (LQCD)
VERSION V 2021.05
ACCELERATED FEATURES Wilson-clover fermions, Krylov solvers, Domain-decomposition
SCALABILITY Multi-GPU and Multi-Node
MORE INFORMATION http://jeffersonlab.github.io/chroma/
https://ngc.nvidia.com/catalog/containers/hpc:chroma
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FUN3D
Engineering A suite of tools actively developed at NASA for Aeronautics and Space Technology by modeling fluid flow
VERSION 13.7 (update 1)
ACCELERATED FEATURES Full range of Mach number regimes for the Reynolds-averaged Navier Stokes (RANS) formulation
SCALABILITY Multi-GPU and Single-Node
MORE INFORMATION https://fun3d.larc.nasa.gov
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GROMACS
Molecular Dynamics Simulation of biochemical molecules with complicated bond interactions
VERSION 2022
ACCELERATED FEATURES Implicit (5x), Explicit (2x) Solvent
SCALABILITY Multi-GPU, Single Node
MORE INFORMATION http://www.gromacs.org https://ngc.nvidia.com/catalog/containers/hpc:gromacs
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GTC
Physics GTC is used for Gyrokinetic Particle Simulation of Turbulent Transport in Burning Plasmas
VERSION V 4.5 Updated
ACCELERATED FEATURES Push, shift, and collision
SCALABILITY Multi-GPU and Multi-Node
MORE INFORMATION
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ICON
Weather and Climate A global unified atmosphere model for numerical weather prediction and climate modeling research
VERSION 2.6.5_RC
ACCELERATED FEATURES Full model of dynamics and physics
SCALABILITY Multi-GPU and Multi-Node
MORE INFORMATION https://code.mpimet.mpg.de/projects/iconpublic
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LAMMPS
Molecular Dynamics Classical molecular dynamics package
VERSION patch_4May2022
ACCELERATED FEATURES Lennard-Jones, Gay-Berne, Tersoff, many more potentials
SCALABILITY Multi-GPU and Multi-Node
MORE INFORMATION http://lammps.sandia.gov/index.html https://ngc.nvidia.com/catalog/containers/hpc:lammps
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MILC
Physics Lattice Quantum Chromodynamics (LQCD) codes simulate how elemental particles are formed and bound by the “strong force” to create larger particles like protons and neutrons
VERSION develop_3971e182
ACCELERATED FEATURES Staggered fermions, Krylov solvers, Gauge-link fattening
SCALABILITY Multi-GPU and Multi-Node
MORE INFORMATION https://ngc.nvidia.com/catalog/containers/hpc:milc
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NAMD
Molecular Dynamics Designed for high-performance simulation of large molecular systems
VERSION GPU, AMD CPU V 3.0a11 ; Intel CPU V 2.15a AVX512
ACCELERATED FEATURES Full electrostatics with PME and most simulation features
SCALABILITY Up to 100M atom capable, multi-GPU, single node
MORE INFORMATION http://www.ks.uiuc.edu/Research/namd/ https://ngc.nvidia.com/catalog/containers/hpc:namd
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QUANTUM ESPRESSO
Material Science (Quantum Chemistry) An Open-source suite of computer codes for electronic structure calculations and materials modeling at the nanoscale
VERSION V6.7 CPU; V7.0 GPU
ACCELERATED FEATURES linear algebra (matrix multiply), explicit computational kernels, 3D FFTs
SCALABILITY Multi-GPU and Multi-Node
MORE INFORMATION http://www.quantum-espresso.org
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RELION
Microscopy Stand-alone computer program that employs an empirical Bayesian approach to refinement of (multiple) 3D reconstructions or 2D class averages in electron cryo-microscopy (cryo-EM)
VERSION 3.1.3
ACCELERATED FEATURES Reduced memory requirements; high-resolution cryo-EM structure determination in a matter of day on a single workstation
SCALABILITY Multi-GPU and Single Node
MORE INFORMATION https://www2.mrc-lmb.cam.ac.uk/relion/index.php/Download_%26_install
https://ngc.nvidia.com/catalog/containers/hpc:relion
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RTM
Geoscience Reverse time migration (RTM) modeling is a critical component in the seismic processing workflow of oil and gas exploration
VERSION nvidia_2021_05
ACCELERATED FEATURES Batch algorithm
SCALABILITY Multi-GPU and Multi-Node
MORE INFORMATION http://www.tsunamidevelopment.com/assets/rtm.pdf
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SPECFEM3D
Geoscience Simulates Seismic wave propagation
VERSION devel_44e098a3
ACCELERATED FEATURES OpenCL and CUDA hardware accelerators, based on an automatic source-to-source transformation library
SCALABILITY Multi-GPU and Single-Node
MORE INFORMATION https://geodynamics.org/cig/software/specfem3d/
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