NVIDIA HPC Application Performance
For Deep Learning performance, please go here.
Modern HPC data centers are key to solving some of the world’s most important scientific and engineering challenges. The NVIDIA Data Center GPUs fundamentally change the economics of the data center, delivering breakthrough performance with dramatically fewer servers, less power consumption, and reduced networking overhead, resulting in total cost savings of 5X-10X.
The number of CPU-only servers replaced by a single GPU-accelerated server is called the node replacement factor (NRF). To arrive at NRF, we measure application performance with up to 8 CPU-only servers. Then we use linear scaling to scale beyond 8 servers to calculate the NRF. The NRF will vary by application.
Detailed H100 application performance data is located below in alphabetical order.
AMBER

Molecular Dynamics
Suite of programs to simulate molecular dynamics on biomolecule
VERSION
22.4-AT_23.4
ACCELERATED FEATURES
- PMEMD Explicit Solvent and GB Implicit Solvent
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x H100 SXM | 2x H100 SXM | 4x H100 SXM | 8x H100 SXM |
---|---|---|---|---|---|---|---|---|
AMBER [PME-Cellulose_NPT_4fs] | ns/day | DC-Cellulose_NPT | yes | 10.14 | 289 | 581 | 1,229 | 2,408 |
AMBER [PME-Cellulose_NPT_4fs] | NRF | DC-Cellulose_NPT | yes | 1x | 28x | 57x | 121x | 238x |
AMBER [PME-Cellulose_NVE_4fs] | ns/day | DC-Cellulose_NVE | yes | 10.44 | 292 | 593 | 1,239 | 2,747 |
AMBER [PME-Cellulose_NVE_4fs] | NRF | DC-Cellulose_NVE | yes | 1x | 28x | 57x | 119x | 263x |
AMBER [PME-FactorIX_NPT_4fs] | ns/day | DC-FactorIX_NPT | yes | 59.60 | 1,246 | 2,508 | 5,149 | 11,308 |
AMBER [PME-FactorIX_NPT_4fs] | NRF | DC-FactorIX_NPT | yes | 1x | 21x | 42x | 86x | 190x |
AMBER [PME-FactorIX_NVE_4fs] | ns/day | DC-FactorIX_NVE | yes | 55.29 | 1,292 | 2,588 | 5,263 | 11,507 |
AMBER [PME-FactorIX_NVE_4fs] | NRF | DC-FactorIX_NVE | yes | 1x | 23x | 47x | 95x | 208x |
AMBER [PME-JAC_NPT_4fs] | ns/day | DC-JAC_NPT | yes | 234.70 | 4,280 | 8,504 | 17,043 | 34,274 |
AMBER [PME-JAC_NPT_4fs] | NRF | DC-JAC_NPT | yes | 1x | 18x | 36x | 73x | 146x |
AMBER [PME-JAC_NVE_4fs] | ns/day | DC-JAC_NVE | yes | 232.72 | 4,344 | 8,831 | 17,888 | 36,412 |
AMBER [PME-JAC_NVE_4fs] | NRF | DC-JAC_NVE | yes | 1x | 19x | 38x | 77x | 156x |
AMBER [PME-STMV_NPT_4fs] | ns/day | DC-STMV_NPT | yes | 2.98 | 85 | 170 | 341 | 681 |
AMBER [PME-STMV_NPT_4fs] | NRF | DC-STMV_NPT | yes | 1x | 29x | 57x | 114x | 229x |
AMBER [FEP-GTI_Complex 1fs] | ns/day | FEP-GTI_Complex | yes | 25.62 | 195 | 391 | 781 | 1,563 |
AMBER [FEP-GTI_Complex 1fs] | NRF | FEP-GTI_Complex | yes | 1x | 8x | 15x | 31x | 61x |
Chroma

Physics
Lattice Quantum Chromodynamics (LQCD)
VERSION
V2023.10
ACCELERATED FEATURES
- Wilson-clover fermions, Krylov solvers, Domain-decomposition
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x H100 SXM | 2x H100 SXM | 4x H100 SXM | 8x H100 SXM |
---|---|---|---|---|---|---|---|---|
Chroma | Total Time (Sec) | HMC Medium | no | 21,752 | 512 | 284 | 169 | 109 |
Chroma | NRF | HMC Medium | yes | 1x | 43x | 78x | 132x | 204x |
FUN3D

Engineering
Suite of tools actively developed at NASA for Aeronautics and Space Technology by modeling fluid flow
VERSION
14.0.1
ACCELERATED FEATURES
- Full range of Mach number regimes for the Reynolds-averaged Navier Stokes (RANS) formulation
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x H100 SXM | 2x H100 SXM | 4x H100 SXM | 8x H100 SXM |
---|---|---|---|---|---|---|---|---|
Fun3D [dpw_wbt0_crs-3.6Mn_5] | Loop Time (Sec) | dpw_wbt0_crs-3.6Mn_5 | no | 186 | 27 | 16 | 10 | 8 |
Fun3D [dpw_wbt0_crs-3.6Mn_5] | NRF | dpw_wbt0_crs-3.6Mn_5 | yes | 1x | 9x | 15x | 25x | 32x |
Fun3D [waverider-5M] | Loop Time (Sec) | waverider-5M | no | 257 | 40 | 22 | 14 | 10 |
Fun3D [waverider-5M] | NRF | waverider-5M | yes | 1x | 10x | 18x | 30x | 42x |
Fun3D [waverider-5M w/chemistry] | Loop Time (Sec) | waverider-5M w/chemistry | no | 735 | 116 | 62 | 36 | 23 |
Fun3D [waverider-5M w/chemistry] | NRF | waverider-5M w/chemistry | yes | 1x | 9x | 17x | 30x | 47x |
Fun3D [waverider-20M] | Loop Time (Sec) | waverider-20M | no | 1,088 | - | - | 46 | 28 |
Fun3D [waverider-20M] | NRF | waverider-20M | yes | 1x | - | - | 31x | 52x |
Fun3D [waverider-20M w/chemistry] | Loop Time (Sec) | waverider-20M w/chemistry | no | 3,117 | - | - | 140 | 80 |
Fun3D [waverider-20M w/chemistry] | NRF | waverider-20M w/chemistry | yes | 1x | - | - | 33x | 57x |
GROMACS

Molecular Dynamics
Simulation of biochemical molecules with complicated bond interactions
VERSION
2023.2
ACCELERATED FEATURES
- Implicit (5x), Explicit (2x) Solvent
SCALABILITY
Multi-GPU, Single Node
MORE INFORMATION
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x H100 SXM | 2x H100 SXM | 4x H100 SXM | 8x H100 SXM |
---|---|---|---|---|---|---|---|---|
GROMACS [ADH Dodec] | ns/day | ADH Dodec | yes | 165 | 839 | 1,521 | 2,555 | 5,213 |
GROMACS [ADH Dodec] | NRF | ADH Dodec | yes | 1x | 5x | 9x | 15x | 32x |
GROMACS [Cellulose] | ns/day | Cellulose | yes | 60 | 189 | 262 | 356 | - |
GROMACS [Cellulose] | NRF | Cellulose | yes | 1x | 3x | 4x | 6x | - |
GROMACS [STMV] | ns/day | STMV | yes | 13 | 43 | 73 | 123 | 177 |
GROMACS [STMV] | NRF | STMV | yes | 1x | 3x | 7x | 12x | 18x |
GTC

Physics
GTC is used for Gyrokinetic Particle Simulation of Turbulent Transport in Burning Plasmas
VERSION
V4.5
ACCELERATED FEATURES
- Push, shift, and collision
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x H100 SXM | 2x H100 SXM | 4x H100 SXM | 8x H100 SXM |
---|---|---|---|---|---|---|---|---|
GTC | Mpush/Sec | mpi#proc.in | yes | 89 | 768 | 1,422 | 2,780 | 5,196 |
GTC | NRF | mpi#proc.in | yes | 1x | 9x | 17x | 33x | 62x |
ICON

Weather and Climate
A global unified atmosphere model for numerical weather prediction and climate modeling research
VERSION
2.6.7_RC
ACCELERATED FEATURES
- Full model of dynamics and physics
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x H100 SXM | 2x H100 SXM | 4x H100 SXM | 8x H100 SXM |
---|---|---|---|---|---|---|---|---|
ICON [SLAM 191 - 160KM - no radiation] | Integrate_nh (sec) | SLAM 191 levels 160 km resolution without radiation | no | 964 | 187 | 141 | 108 | 93 |
ICON [SLAM 191 - 160KM - no radiation] | NRF | SLAM 191 levels 160 km resolution without radiation | yes | 1x | 5x | 7x | 9x | 10x |
ICON [QUBICC 160 km resolution] | Integrate_nh (sec) | QUBICC 160 km resolution | no | 798 | 174 | 122 | 92 | 77 |
ICON [QUBICC 160 km resolution] | NRF | QUBICC 160 km resolution | yes | 1x | 5x | 7x | 9x | 10x |
LAMMPS

Molecular Dynamics
Classical molecular dynamics package
VERSION
Stable_2Aug2023
ACCELERATED FEATURES
- Lennard-Jones, Gay-Berne, Tersoff, many more potentials
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x H100 SXM | 2x H100 SXM | 4x H100 SXM | 8x H100 SXM |
---|---|---|---|---|---|---|---|---|
LAMMPS [LJ 2.5] | ATOM-Time Steps/s | LJ 2.5 | yes | 3.51E+08 | 1.29E+09 | 2.33E+09 | 4.19E+09 | 7.03E+09 |
LAMMPS [LJ 2.5] | NRF | LJ 2.5 | yes | 1x | 4x | 7x | 13x | 21x |
LAMMPS [EAM] | ATOM-Time Steps/s | EAM | yes | 1.85E+08 | 5.19E+08 | 9.63E+08 | 1.74E+09 | 2.84E+09 |
LAMMPS [EAM] | NRF | EAM | yes | 1x | 3x | 5x | 10x | 16x |
LAMMPS [ReaxFF/C] | ATOM-Time Steps/s | ReaxFF/C | yes | 1.37E+06 | 1.05E+07 | 1.91E+07 | 3.12E+07 | 4.75E+07 |
LAMMPS [ReaxFF/C] | NRF | ReaxFF/C | yes | 1x | 11x | 21x | 34x | 52x |
LAMMPS [SNAP] | ATOM-Time Steps/s | SNAP | yes | 5.09E+05 | 3.90E+06 | 7.76E+06 | 1.53E+07 | 2.91E+07 |
LAMMPS [SNAP] | NRF | SNAP | yes | 1x | 9x | 18x | 35x | 66x |
LAMMPS [Tersoff] | ATOM-Time Steps/s | Tersoff | yes | 1.03E+08 | 9.93E+08 | 1.80E+09 | 3.30E+09 | 5.53E+09 |
LAMMPS [Tersoff] | NRF | Tersoff | yes | 1x | 11x | 21x | 38x | 63x |
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_a2f9e61
ACCELERATED FEATURES
- Staggered fermions, Krylov solvers, Gauge-link fattening
SCALABILITY
Multi-GPU and Multi-Node
MORE INFORMATION
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x H100 SXM | 2x H100 SXM | 4x H100 SXM | 8x H100 SXM |
---|---|---|---|---|---|---|---|---|
MILC | Total Time (sec) | Apex Medium | no | 31,577 | 1,163 | 623 | 355 | 215 |
MILC | NRF | Apex Medium | yes | 1x | 24x | 45x | 79x | 130x |
NAMD

Molecular Dynamics
Designed for high-performance simulation of large molecular systems
VERSION
3.b04
ACCELERATED FEATURES
- Full electrostatics with PME and most simulation features
SCALABILITY
Up to 100M atom capable, multi-GPU, single node
MORE INFORMATION
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x H100 SXM | 2x H100 SXM | 4x H100 SXM | 8x H100 SXM |
---|---|---|---|---|---|---|---|---|
NAMD [apoa1_npt_cuda] | ns/day | apoa1_npt_cuda | yes | 64.49 | 299 | 596 | 1,181 | 2,300 |
NAMD [apoa1_npt_cuda] | NRF | apoa1_npt_cuda | yes | 1x | 5x | 9x | 18x | 36x |
NAMD [apoa1_nptsr_cuda] | ns/day | apoa1_nptsr_cuda | yes | 65.19 | 306 | 612 | 1,212 | 2,364 |
NAMD [apoa1_nptsr_cuda] | NRF | apoa1_nptsr_cuda | yes | 1x | 5x | 9x | 19x | 36x |
NAMD [apoa1_nve_cuda] | ns/day | apoa1_nve_cuda | yes | 71.14 | 377 | 759 | 1,490 | 2,910 |
NAMD [apoa1_nve_cuda] | NRF | apoa1_nve_cuda | yes | 1x | 5x | 11x | 21x | 41x |
NAMD [stmv_npt_cuda] | ns/day | stmv_npt_cuda | yes | 6.58 | 25 | 51 | 101 | 203 |
NAMD [stmv_npt_cuda] | NRF | stmv_npt_cuda | yes | 1x | 4x | 8x | 15x | 31x |
NAMD [stmv_nptsr_cuda] | ns/day | stmv_nptsr_cuda | yes | 6.71 | 26 | 52 | 104 | 208 |
NAMD [stmv_nptsr_cuda] | NRF | stmv_nptsr_cuda | yes | 1x | 4x | 8x | 16x | 31x |
NAMD [stmv_nve_cuda] | ns/day | stmv_nve_cuda | yes | 6.97 | 31 | 61 | 123 | 245 |
NAMD [stmv_nve_cuda] | NRF | stmv_nve_cuda | yes | 1x | 4x | 9x | 18x | 35x |
Quantum Espresso

Material Science (Quantum Chemistry)
An Open-source suite of computer codes for electronic structure calculations and materials modeling at the nanoscale
VERSION
V7.2
ACCELERATED FEATURES
- linear algebra (matrix multiply)
- explicit computational kernels
- 3D FFTs
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x H100 SXM | 2x H100 SXM | 4x H100 SXM | 8x H100 SXM |
---|---|---|---|---|---|---|---|---|
Quantum Espressso | Total CPU Time (Sec) | AUSURF112-jR | no | 238 | 61 | 40 | 29 | 24 |
Quantum Espressso | NRF | AUSURF112-jR | yes | 1x | 7x | 11x | 15x | 18x |
RTM

Geoscience
Reverse time migration (RTM) modeling is a critical component in the seismic processing workflow of oil and gas exploration
VERSION
nvidia_2023_03
ACCELERATED FEATURES
- Batch algorithm
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x H100 SXM | 2x H100 SXM | 4x H100 SXM | 8x H100 SXM |
---|---|---|---|---|---|---|---|---|
RTM [Isotropic Radius 4] | Mcell/s | Isotropic Radius 4 | yes | 19,173 | 156,724 | 312,444 | 623,334 | 1,246,488 |
RTM [Isotropic Radius 4] | NRF | Isotropic Radius 4 | yes | 1x | 8x | 16x | 33x | 65x |
RTM [TTI Radius 8 1-pass] | Mcell/s | TTI Radius 8 1-pass | yes | 6,391 | 22,652 | 45,203 | 90,146 | 179,781 |
RTM [TTI Radius 8 1-pass] | NRF | TTI Radius 8 1-pass | yes | 1x | 4x | 7x | 14x | 28x |
RTM [TTI RX 2Pass mgpu] | Mcell/s | TTI RX 2Pass mgpu | yes | 6,391 | 21,779 | 43,466 | 86,534 | 172,492 |
RTM [TTI RX 2Pass mgpu] | NRF | TTI RX 2Pass mgpu | yes | 1x | 3x | 7x | 14x | 27x |
SPECFEM3D

Geoscience
Simulates Seismic wave propagation
VERSION
devel_d2105bb
ACCELERATED FEATURES
- OpenCL and CUDA hardware accelerators, based on an automatic source-to-source transformation library
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x H100 SXM | 2x H100 SXM | 4x H100 SXM | 8x H100 SXM |
---|---|---|---|---|---|---|---|---|
SPECFEM3D | Total Time (Sec) | four_material_simple_model | no | 386 | 46 | 24 | 14 | 10 |
SPECFEM3D | NRF | four_material_simple_model | yes | 1x | 10x | 18x | 32x | 45x |
Detailed L40S application performance data is located below in alphabetical order.
AMBER

Molecular Dynamics
Suite of programs to simulate molecular dynamics on biomolecule
VERSION
22.4-AT_23.4
ACCELERATED FEATURES
- PMEMD Explicit Solvent and GB Implicit Solvent
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x L40S | 2x L40S | 4x L40S | 8x L40S |
---|---|---|---|---|---|---|---|---|
AMBER [PME-Cellulose_NPT_4fs] | ns/day | DC-Cellulose_NPT | yes | 10.14 | 175 | 352 | 713 | 1,459 |
AMBER [PME-Cellulose_NPT_4fs] | NRF | DC-Cellulose_NPT | yes | 1x | 17x | 35x | 70x | 144x |
AMBER [PME-Cellulose_NVE_4fs] | ns/day | DC-Cellulose_NVE | yes | 10.44 | 179 | 358 | 725 | 1,514 |
AMBER [PME-Cellulose_NVE_4fs] | NRF | DC-Cellulose_NVE | yes | 1x | 17x | 34x | 69x | 145x |
AMBER [PME-FactorIX_NPT_4fs] | ns/day | DC-FactorIX_NPT | yes | 59.60 | 983 | 1,972 | 3,994 | 8,259 |
AMBER [PME-FactorIX_NPT_4fs] | NRF | DC-FactorIX_NPT | yes | 1x | 16x | 33x | 67x | 139x |
AMBER [PME-FactorIX_NVE_4fs] | ns/day | DC-FactorIX_NVE | yes | 55.29 | 1,007 | 2,009 | 4,058 | 8,532 |
AMBER [PME-FactorIX_NVE_4fs] | NRF | DC-FactorIX_NVE | yes | 1x | 18x | 36x | 73x | 154x |
AMBER [PME-JAC_NPT_4fs] | ns/day | DC-JAC_NPT | yes | 234.70 | 4,037 | 8,081 | 16,436 | 32,051 |
AMBER [PME-JAC_NPT_4fs] | NRF | DC-JAC_NPT | yes | 1x | 17x | 34x | 70x | 137x |
AMBER [PME-JAC_NVE_4fs] | ns/day | DC-JAC_NVE | yes | 232.72 | 4,065 | 8,259 | 16,728 | 33,529 |
AMBER [PME-JAC_NVE_4fs] | NRF | DC-JAC_NVE | yes | 1x | 17x | 35x | 72x | 144x |
AMBER [PME-STMV_NPT_4fs] | ns/day | DC-STMV_NPT | yes | 2.98 | 91 | 183 | 366 | 732 |
AMBER [PME-STMV_NPT_4fs] | NRF | DC-STMV_NPT | yes | 1x | 31x | 61x | 123x | 246x |
AMBER [FEP-GTI_Complex 1fs] | ns/day | FEP-GTI_Complex | yes | 25.62 | 191 | 381 | 763 | 1,526 |
AMBER [FEP-GTI_Complex 1fs] | NRF | FEP-GTI_Complex | yes | 1x | 7x | 15x | 30x | 60x |
Chroma

Physics
Lattice Quantum Chromodynamics (LQCD)
VERSION
V2023.10
ACCELERATED FEATURES
- Wilson-clover fermions, Krylov solvers, Domain-decomposition
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x L40S | 2x L40S | 4x L40S | 8x L40S |
---|---|---|---|---|---|---|---|---|
Chroma | Total Time (Sec) | HMC Medium | no | 21,752 | 7,791 | 1,002 | 550 | 402 |
Chroma | NRF | HMC Medium | yes | 1x | 3x | 22x | 40x | 55x |
FUN3D

Engineering
Suite of tools actively developed at NASA for Aeronautics and Space Technology by modeling fluid flow
VERSION
14.0.1
ACCELERATED FEATURES
- Full range of Mach number regimes for the Reynolds-averaged Navier Stokes (RANS) formulation
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 2x L40S | 4x L40S | 8x L40S |
---|---|---|---|---|---|---|---|
Fun3D [dpw_wbt0_crs-3.6Mn_5] | Loop Time (Sec) | dpw_wbt0_crs-3.6Mn_5 | no | 186 | 66 | 34 | 19 |
Fun3D [dpw_wbt0_crs-3.6Mn_5] | NRF | dpw_wbt0_crs-3.6Mn_5 | yes | 1x | 4x | 7x | 13x |
Fun3D [waverider-5M] | Loop Time (Sec) | waverider-5M | no | 257 | 85 | 45 | 25 |
Fun3D [waverider-5M] | NRF | waverider-5M | yes | 1x | 5x | 9x | 16x |
Fun3D [waverider-5M w/chemistry] | Loop Time (Sec) | waverider-5M w/chemistry | no | 735 | 241 | 127 | 70 |
Fun3D [waverider-5M w/chemistry] | NRF | waverider-5M w/chemistry | yes | 1x | 4x | 9x | 15x |
Fun3D [waverider-20M] | Loop Time (Sec) | waverider-20M | no | 1,088 | - | 178 | 97 |
Fun3D [waverider-20M] | NRF | waverider-20M | yes | 1x | - | 8x | 15x |
Fun3D [waverider-20M w/chemistry] | Loop Time (Sec) | waverider-20M w/chemistry | no | 3,117 | - | - | 295 |
Fun3D [waverider-20M w/chemistry] | NRF | waverider-20M w/chemistry | yes | 1x | - | - | 15x |
GROMACS

Molecular Dynamics
Simulation of biochemical molecules with complicated bond interactions
VERSION
2023.2
ACCELERATED FEATURES
- Implicit (5x), Explicit (2x) Solvent
SCALABILITY
Multi-GPU, Single Node
MORE INFORMATION
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x L40S | 2x L40S | 4x L40S | 8x L40S |
---|---|---|---|---|---|---|---|---|
GROMACS [ADH Dodec] | ns/day | ADH Dodec | yes | 165 | 712 | 1,551 | 2,658 | 5,234 |
GROMACS [ADH Dodec] | NRF | ADH Dodec | yes | 1x | 4x | 9x | 16x | 32x |
GROMACS [Cellulose] | ns/day | Cellulose | yes | 60 | 179 | 213 | - | - |
GROMACS [Cellulose] | NRF | Cellulose | yes | 1x | 3x | 4x | - | - |
GROMACS [STMV] | ns/day | STMV | yes | 13 | 43 | 70 | 100 | 104 |
GROMACS [STMV] | NRF | STMV | yes | 1x | 3x | 6x | 10x | 11x |
GTC

Physics
GTC is used for Gyrokinetic Particle Simulation of Turbulent Transport in Burning Plasmas
VERSION
V4.5
ACCELERATED FEATURES
- Push, shift, and collision
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x L40S | 2x L40S | 4x L40S | 8x L40S |
---|---|---|---|---|---|---|---|---|
GTC | Mpush/Sec | mpi#proc.in | yes | 89 | 442 | 809 | 1,591 | 3,066 |
GTC | NRF | mpi#proc.in | yes | 1x | 5x | 10x | 19x | 37x |
ICON

Weather and Climate
A global unified atmosphere model for numerical weather prediction and climate modeling research
VERSION
2.6.7_RC
ACCELERATED FEATURES
- Full model of dynamics and physics
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x L40S | 2x L40S | 4x L40S |
---|---|---|---|---|---|---|---|
ICON [SLAM 191 - 160KM - no radiation] | Integrate_nh (sec) | SLAM 191 levels 160 km resolution without radiation | no | 964 | 496 | 287 | 167 |
ICON [SLAM 191 - 160KM - no radiation] | NRF | SLAM 191 levels 160 km resolution without radiation | yes | 1x | 2x | 3x | 6x |
ICON [QUBICC 160 km resolution] | Integrate_nh (sec) | QUBICC 160 km resolution | no | 798 | 498 | 280 | 165 |
ICON [QUBICC 160 km resolution] | NRF | QUBICC 160 km resolution | yes | 1x | 2x | 3x | 5x |
LAMMPS

Molecular Dynamics
Classical molecular dynamics package
VERSION
Stable_2Aug2023
ACCELERATED FEATURES
- Lennard-Jones, Gay-Berne, Tersoff, many more potentials
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 2x L40S | 4x L40S | 8x L40S |
---|---|---|---|---|---|---|---|
LAMMPS [ReaxFF/C] | ATOM-Time Steps/s | ReaxFF/C | yes | 1.37E+06 | 3.13E+06 | 5.68E+06 | 8.32E+06 |
LAMMPS [ReaxFF/C] | NRF | ReaxFF/C | yes | 1x | 3x | 5x | 9x |
LAMMPS [SNAP] | ATOM-Time Steps/s | SNAP | yes | 5.09E+05 | - | 2.35E+06 | 4.64E+06 |
LAMMPS [SNAP] | NRF | SNAP | yes | 1x | - | 6x | 11x |
LAMMPS [Tersoff] | ATOM-Time Steps/s | Tersoff | yes | 1.03E+08 | - | 4.88E+08 | 9.46E+08 |
LAMMPS [Tersoff] | NRF | Tersoff | yes | 1x | - | 5x | 11x |
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_a2f9e61
ACCELERATED FEATURES
- Staggered fermions, Krylov solvers, Gauge-link fattening
SCALABILITY
Multi-GPU and Multi-Node
MORE INFORMATION
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x L40S | 2x L40S | 4x L40S | 8x L40S |
---|---|---|---|---|---|---|---|---|
MILC | Total Time (sec) | Apex Medium | no | 31,577 | 4,047 | 2,051 | 1,343 | 1,773 |
MILC | NRF | Apex Medium | yes | 1x | 7x | 14x | 21x | 16x |
NAMD

Molecular Dynamics
Designed for high-performance simulation of large molecular systems
VERSION
3.b04
ACCELERATED FEATURES
- Full electrostatics with PME and most simulation features
SCALABILITY
Up to 100M atom capable, multi-GPU, single node
MORE INFORMATION
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x L40S | 2x L40S | 4x L40S | 8x L40S |
---|---|---|---|---|---|---|---|---|
NAMD [apoa1_npt_cuda] | ns/day | apoa1_npt_cuda | yes | 64.49 | 230 | 457 | 900 | 1,816 |
NAMD [apoa1_npt_cuda] | NRF | apoa1_npt_cuda | yes | 1x | 4x | 7x | 14x | 28x |
NAMD [apoa1_nptsr_cuda] | ns/day | apoa1_nptsr_cuda | yes | 65.19 | 230 | 457 | 910 | 1,803 |
NAMD [apoa1_nptsr_cuda] | NRF | apoa1_nptsr_cuda | yes | 1x | 4x | 7x | 14x | 28x |
NAMD [apoa1_nve_cuda] | ns/day | apoa1_nve_cuda | yes | 71.14 | 299 | 602 | 1,193 | 2,369 |
NAMD [apoa1_nve_cuda] | NRF | apoa1_nve_cuda | yes | 1x | 4x | 8x | 17x | 33x |
NAMD [stmv_npt_cuda] | ns/day | stmv_npt_cuda | yes | 6.58 | 17 | 34 | 67 | 135 |
NAMD [stmv_npt_cuda] | NRF | stmv_npt_cuda | yes | 1x | 3x | 5x | 10x | 20x |
NAMD [stmv_nptsr_cuda] | ns/day | stmv_nptsr_cuda | yes | 6.71 | 17 | 35 | 70 | 139 |
NAMD [stmv_nptsr_cuda] | NRF | stmv_nptsr_cuda | yes | 1x | 3x | 5x | 10x | 21x |
NAMD [stmv_nve_cuda] | ns/day | stmv_nve_cuda | yes | 6.97 | 22 | 44 | 88 | 176 |
NAMD [stmv_nve_cuda] | NRF | stmv_nve_cuda | yes | 1x | 3x | 6x | 13x | 25x |
RTM

Geoscience
Reverse time migration (RTM) modeling is a critical component in the seismic processing workflow of oil and gas exploration
VERSION
nvidia_2023_03
ACCELERATED FEATURES
- Batch algorithm
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x L40S | 2x L40S | 4x L40S | 8x L40S |
---|---|---|---|---|---|---|---|---|
RTM [Isotropic Radius 4] | Mcell/s | Isotropic Radius 4 | yes | 19,173 | 42,368 | 84,434 | 168,107 | 336,182 |
RTM [Isotropic Radius 4] | NRF | Isotropic Radius 4 | yes | 1x | 2x | 4x | 9x | 18x |
RTM [TTI Radius 8 1-pass] | Mcell/s | TTI Radius 8 1-pass | yes | 6,391 | 14,322 | 28,300 | 55,928 | 111,681 |
RTM [TTI Radius 8 1-pass] | NRF | TTI Radius 8 1-pass | yes | 1x | 2x | 4x | 9x | 17x |
RTM [TTI RX 2Pass mgpu] | Mcell/s | TTI RX 2Pass mgpu | yes | 6,391 | - | - | 31,437 | 62,801 |
RTM [TTI RX 2Pass mgpu] | NRF | TTI RX 2Pass mgpu | yes | 1x | - | - | 5x | 10x |
SPECFEM3D

Geoscience
Simulates Seismic wave propagation
VERSION
devel_d2105bb
ACCELERATED FEATURES
- OpenCL and CUDA hardware accelerators, based on an automatic source-to-source transformation library
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x L40S | 2x L40S | 4x L40S | 8x L40S |
---|---|---|---|---|---|---|---|---|
SPECFEM3D | Total Time (Sec) | four_material_simple_model | no | 386 | 171 | 86 | 44 | 23 |
SPECFEM3D | NRF | four_material_simple_model | yes | 1x | 2x | 4x | 10x | 19x |
Detailed L4 application performance data is located below in alphabetical order.
AMBER

Molecular Dynamics
Suite of programs to simulate molecular dynamics on biomolecule
VERSION
22.4-AT_23.4
ACCELERATED FEATURES
- PMEMD Explicit Solvent and GB Implicit Solvent
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x L4 | 2x L4 | 4x L4 | 8x L4 |
---|---|---|---|---|---|---|---|---|
AMBER [PME-Cellulose_NPT_4fs] | ns/day | DC-Cellulose_NPT | yes | 10.14 | 52 | 106 | 212 | 426 |
AMBER [PME-Cellulose_NPT_4fs] | NRF | DC-Cellulose_NPT | yes | 1x | 5x | 10x | 21x | 42x |
AMBER [PME-Cellulose_NVE_4fs] | ns/day | DC-Cellulose_NVE | yes | 10.44 | 54 | 108 | 215 | 433 |
AMBER [PME-Cellulose_NVE_4fs] | NRF | DC-Cellulose_NVE | yes | 1x | 5x | 10x | 21x | 41x |
AMBER [PME-FactorIX_NPT_4fs] | ns/day | DC-FactorIX_NPT | yes | 59.60 | 259 | 519 | 1,039 | 2,142 |
AMBER [PME-FactorIX_NPT_4fs] | NRF | DC-FactorIX_NPT | yes | 1x | 4x | 9x | 17x | 36x |
AMBER [PME-FactorIX_NVE_4fs] | ns/day | DC-FactorIX_NVE | yes | 55.29 | 265 | 533 | 1,066 | 2,132 |
AMBER [PME-FactorIX_NVE_4fs] | NRF | DC-FactorIX_NVE | yes | 1x | 5x | 10x | 19x | 39x |
AMBER [PME-JAC_NPT_4fs] | ns/day | DC-JAC_NPT | yes | 234.70 | 1,225 | 2,450 | 4,931 | 9,899 |
AMBER [PME-JAC_NPT_4fs] | NRF | DC-JAC_NPT | yes | 1x | 5x | 10x | 21x | 42x |
AMBER [PME-JAC_NVE_4fs] | ns/day | DC-JAC_NVE | yes | 232.72 | 1,241 | 2,481 | 5,018 | 10,161 |
AMBER [PME-JAC_NVE_4fs] | NRF | DC-JAC_NVE | yes | 1x | 5x | 11x | 22x | 44x |
AMBER [PME-STMV_NPT_4fs] | ns/day | DC-STMV_NPT | yes | 2.98 | 20 | 40 | 81 | 162 |
AMBER [PME-STMV_NPT_4fs] | NRF | DC-STMV_NPT | yes | 1x | 7x | 14x | 27x | 54x |
AMBER [FEP-GTI_Complex 1fs] | ns/day | FEP-GTI_Complex | yes | 25.62 | 114 | 227 | 455 | 910 |
AMBER [FEP-GTI_Complex 1fs] | NRF | FEP-GTI_Complex | yes | 1x | 4x | 9x | 18x | 36x |
Chroma

Physics
Lattice Quantum Chromodynamics (LQCD)
VERSION
V2023.10
ACCELERATED FEATURES
- Wilson-clover fermions, Krylov solvers, Domain-decomposition
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 2x L4 | 4x L4 | 8x L4 |
---|---|---|---|---|---|---|---|
Chroma | Total Time (Sec) | HMC Medium | no | 21,752 | 6,426 | 1,452 | 790 |
Chroma | NRF | HMC Medium | yes | 1x | 3x | 15x | 28x |
GROMACS

Molecular Dynamics
Simulation of biochemical molecules with complicated bond interactions
VERSION
2023.2
ACCELERATED FEATURES
- Implicit (5x), Explicit (2x) Solvent
SCALABILITY
Multi-GPU, Single Node
MORE INFORMATION
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 4x L4 | 8x L4 |
---|---|---|---|---|---|---|
GROMACS [ADH Dodec] | ns/day | ADH Dodec | yes | 165 | 809 | 1,665 |
GROMACS [ADH Dodec] | NRF | ADH Dodec | yes | 1x | 5x | 10x |
GTC

Physics
GTC is used for Gyrokinetic Particle Simulation of Turbulent Transport in Burning Plasmas
VERSION
V4.5
ACCELERATED FEATURES
- Push, shift, and collision
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x L4 | 2x L4 | 4x L4 | 8x L4 |
---|---|---|---|---|---|---|---|---|
GTC | Mpush/Sec | mpi#proc.in | yes | 89 | 184 | 334 | 664 | 1,234 |
GTC | NRF | mpi#proc.in | yes | 1x | 2x | 4x | 8x | 15x |
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_a2f9e61
ACCELERATED FEATURES
- Staggered fermions, Krylov solvers, Gauge-link fattening
SCALABILITY
Multi-GPU and Multi-Node
MORE INFORMATION
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 2x L4 | 4x L4 | 8x L4 |
---|---|---|---|---|---|---|---|
MILC | Total Time (sec) | Apex Medium | no | 31,577 | 5,875 | 3,002 | 1,587 |
MILC | NRF | Apex Medium | yes | 1x | 5x | 9x | 18x |
NAMD

Molecular Dynamics
Designed for high-performance simulation of large molecular systems
VERSION
3.b04
ACCELERATED FEATURES
- Full electrostatics with PME and most simulation features
SCALABILITY
Up to 100M atom capable, multi-GPU, single node
MORE INFORMATION
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 4x L4 | 8x L4 |
---|---|---|---|---|---|---|
NAMD [apoa1_nve_cuda] | ns/day | apoa1_nve_cuda | yes | 71.14 | 357 | 713 |
NAMD [apoa1_nve_cuda] | NRF | apoa1_nve_cuda | yes | 1x | 5x | 10x |
Detailed A100 application performance data is located below in alphabetical order.
AMBER

Molecular Dynamics
Suite of programs to simulate molecular dynamics on biomolecule
VERSION
22.4-AT_23.4
ACCELERATED FEATURES
- PMEMD Explicit Solvent and GB Implicit Solvent
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A100 SXM4 80GB | 2x A100 SXM4 80GB | 4x A100 SXM4 80GB | 8x A100 SXM4 80GB | 1x A100 PCIe 80GB | 2x A100 PCIe 80GB | 4x A100 PCIe 80GB | 8x A100 PCIe 80GB |
---|---|---|---|---|---|---|---|---|---|---|---|---|
AMBER [PME-Cellulose_NPT_4fs] | ns/day | DC-Cellulose_NPT | yes | 10.14 | 182 | 368 | 741 | 1,470 | 174 | 336 | 696 | 1,414 |
AMBER [PME-Cellulose_NPT_4fs] | NRF | DC-Cellulose_NPT | yes | 1x | 18x | 36x | 73x | 145x | 17x | 33x | 69x | 139x |
AMBER [PME-Cellulose_NVE_4fs] | ns/day | DC-Cellulose_NVE | yes | 10.44 | 186 | 370 | 750 | 1,485 | 177 | 343 | 712 | 1,460 |
AMBER [PME-Cellulose_NVE_4fs] | NRF | DC-Cellulose_NVE | yes | 1x | 18x | 35x | 72x | 142x | 17x | 33x | 68x | 140x |
AMBER [PME-FactorIX_NPT_4fs] | ns/day | DC-FactorIX_NPT | yes | 59.60 | 798 | 1,606 | 3,221 | 6,379 | 771 | 1,487 | 3,062 | 6,349 |
AMBER [PME-FactorIX_NPT_4fs] | NRF | DC-FactorIX_NPT | yes | 1x | 13x | 27x | 54x | 107x | 13x | 25x | 51x | 107x |
AMBER [PME-FactorIX_NVE_4fs] | ns/day | DC-FactorIX_NVE | yes | 55.29 | 817 | 1,630 | 3,246 | 6,559 | 790 | 1,577 | 3,181 | 6,655 |
AMBER [PME-FactorIX_NVE_4fs] | NRF | DC-FactorIX_NVE | yes | 1x | 15x | 29x | 59x | 119x | 14x | 29x | 58x | 120x |
AMBER [PME-JAC_NPT_4fs] | ns/day | DC-JAC_NPT | yes | 234.70 | 2,888 | 5,738 | 11,503 | 23,868 | 2,875 | 5,582 | 11,506 | 23,739 |
AMBER [PME-JAC_NPT_4fs] | NRF | DC-JAC_NPT | yes | 1x | 12x | 24x | 49x | 102x | 12x | 24x | 49x | 101x |
AMBER [PME-JAC_NVE_4fs] | ns/day | DC-JAC_NVE | yes | 232.72 | 2,966 | 5,877 | 11,721 | 23,515 | 2,866 | 5,912 | 11,891 | 24,101 |
AMBER [PME-JAC_NVE_4fs] | NRF | DC-JAC_NVE | yes | 1x | 13x | 25x | 50x | 101x | 12x | 25x | 51x | 104x |
AMBER [PME-STMV_NPT_4fs] | ns/day | DC-STMV_NPT | yes | 2.98 | 53 | 107 | 214 | 427 | 52 | 105 | 210 | 420 |
AMBER [PME-STMV_NPT_4fs] | NRF | DC-STMV_NPT | yes | 1x | 18x | 36x | 72x | 143x | 18x | 35x | 70x | 141x |
AMBER [FEP-GTI_Complex 1fs] | ns/day | FEP-GTI_Complex | yes | 25.62 | 134 | 269 | 537 | 1,074 | 135 | 270 | 539 | 1,078 |
AMBER [FEP-GTI_Complex 1fs] | NRF | FEP-GTI_Complex | yes | 1x | 5x | 10x | 21x | 42x | 5x | 11x | 21x | 42x |
Chroma

Physics
Lattice Quantum Chromodynamics (LQCD)
VERSION
V2023.10
ACCELERATED FEATURES
- Wilson-clover fermions, Krylov solvers, Domain-decomposition
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A100 SXM4 80GB | 2x A100 SXM4 80GB | 4x A100 SXM4 80GB | 8x A100 SXM4 80GB | 1x A100 PCIe 80GB | 2x A100 PCIe 80GB | 4x A100 PCIe 80GB | 8x A100 PCIe 80GB |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Chroma | Total Time (Sec) | HMC Medium | no | 21,752 | 893 | 488 | 280 | 176 | 922 | 540 | 385 | 300 |
Chroma | NRF | HMC Medium | yes | 1x | 25x | 45x | 79x | 126x | 24x | 41x | 58x | 74x |
FUN3D

Engineering
Suite of tools actively developed at NASA for Aeronautics and Space Technology by modeling fluid flow
VERSION
14.0.1
ACCELERATED FEATURES
- Full range of Mach number regimes for the Reynolds-averaged Navier Stokes (RANS) formulation
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A100 SXM4 80GB | 2x A100 SXM4 80GB | 4x A100 SXM4 80GB | 8x A100 SXM4 80GB | 1x A100 PCIe 80GB | 2x A100 PCIe 80GB | 4x A100 PCIe 80GB | 8x A100 PCIe 80GB |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Fun3D [dpw_wbt0_crs-3.6Mn_5] | Loop Time (Sec) | dpw_wbt0_crs-3.6Mn_5 | no | 186 | 48 | 26 | 16 | 11 | 48 | 26 | 15 | 12 |
Fun3D [dpw_wbt0_crs-3.6Mn_5] | NRF | dpw_wbt0_crs-3.6Mn_5 | yes | 1x | 5x | 9x | 15x | 21x | 5x | 9x | 16x | 21x |
Fun3D [waverider-5M] | Loop Time (Sec) | waverider-5M | no | 257 | 72 | 40 | 23 | 16 | 72 | 39 | 22 | 16 |
Fun3D [waverider-5M] | NRF | waverider-5M | yes | 1x | 6x | 10x | 17x | 26x | 6x | 10x | 18x | 26x |
Fun3D [waverider-5M w/chemistry] | Loop Time (Sec) | waverider-5M w/chemistry | no | 735 | 195 | 103 | 57 | 35 | 199 | 103 | 57 | 35 |
Fun3D [waverider-5M w/chemistry] | NRF | waverider-5M w/chemistry | yes | 1x | 6x | 11x | 19x | 31x | 5x | 10x | 19x | 31x |
Fun3D [waverider-20M] | Loop Time (Sec) | waverider-20M | no | 1,088 | - | - | 81 | 46 | - | - | 81 | 47 |
Fun3D [waverider-20M] | NRF | waverider-20M | yes | 1x | - | - | 18x | 31x | - | - | 18x | 31x |
Fun3D [waverider-20M w/chemistry] | Loop Time (Sec) | waverider-20M w/chemistry | no | 3,117 | - | - | 228 | 124 | - | - | - | 128 |
Fun3D [waverider-20M w/chemistry] | NRF | waverider-20M w/chemistry | yes | 1x | - | - | 20x | 37x | - | - | - | 36x |
GROMACS

Molecular Dynamics
Simulation of biochemical molecules with complicated bond interactions
VERSION
2023.2
ACCELERATED FEATURES
- Implicit (5x), Explicit (2x) Solvent
SCALABILITY
Multi-GPU, Single Node
MORE INFORMATION
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A100 SXM4 80GB | 2x A100 SXM4 80GB | 4x A100 SXM4 80GB | 8x A100 SXM4 80GB | 1x A100 PCIe 80GB | 2x A100 PCIe 80GB | 4x A100 PCIe 80GB | 8x A100 PCIe 80GB |
---|---|---|---|---|---|---|---|---|---|---|---|---|
GROMACS [ADH Dodec] | ns/day | ADH Dodec | yes | 165 | 492 | 973 | 1,747 | 3,671 | 482 | 913 | 1,369 | 3,588 |
GROMACS [ADH Dodec] | NRF | ADH Dodec | yes | 1x | 3x | 6x | 11x | 22x | 3x | 6x | 8x | 22x |
GROMACS [STMV] | ns/day | STMV | yes | 13 | 24 | 44 | 81 | 129 | 23 | 39 | 67 | - |
GROMACS [STMV] | NRF | STMV | yes | 1x | 2x | 4x | 8x | 13x | 2x | 3x | 6x | - |
GTC

Physics
GTC is used for Gyrokinetic Particle Simulation of Turbulent Transport in Burning Plasmas
VERSION
V4.5
ACCELERATED FEATURES
- Push, shift, and collision
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A100 SXM4 80GB | 2x A100 SXM4 80GB | 4x A100 SXM4 80GB | 8x A100 SXM4 80GB | 1x A100 PCIe 80GB | 2x A100 PCIe 80GB | 4x A100 PCIe 80GB | 8x A100 PCIe 80GB |
---|---|---|---|---|---|---|---|---|---|---|---|---|
GTC | Mpush/Sec | mpi#proc.in | yes | 89 | 489 | 906 | 1,787 | 3,327 | 490 | 888 | 1,726 | 2,796 |
GTC | NRF | mpi#proc.in | yes | 1x | 6x | 11x | 21x | 40x | 6x | 11x | 21x | 34x |
ICON

Weather and Climate
A global unified atmosphere model for numerical weather prediction and climate modeling research
VERSION
2.6.7_RC
ACCELERATED FEATURES
- Full model of dynamics and physics
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A100 SXM4 80GB | 2x A100 SXM4 80GB | 4x A100 SXM4 80GB | 1x A100 PCIe 80GB | 2x A100 PCIe 80GB | 4x A100 PCIe 80GB |
---|---|---|---|---|---|---|---|---|---|---|
ICON [SLAM 191 - 160KM - no radiation] | Integrate_nh (sec) | SLAM 191 levels 160 km resolution without radiation | no | 964 | 284 | 201 | 149 | 292 | 207 | 155 |
ICON [SLAM 191 - 160KM - no radiation] | NRF | SLAM 191 levels 160 km resolution without radiation | yes | 1x | 3x | 5x | 6x | 3x | 5x | 6x |
ICON [QUBICC 160 km resolution] | Integrate_nh (sec) | QUBICC 160 km resolution | no | 798 | 268 | 180 | 131 | 269 | 179 | 129 |
ICON [QUBICC 160 km resolution] | NRF | QUBICC 160 km resolution | yes | 1x | 3x | 4x | 6x | 3x | 4x | 6x |
LAMMPS

Molecular Dynamics
Classical molecular dynamics package
VERSION
Stable_2Aug2023
ACCELERATED FEATURES
- Lennard-Jones, Gay-Berne, Tersoff, many more potentials
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A100 SXM4 80GB | 2x A100 SXM4 80GB | 4x A100 SXM4 80GB | 8x A100 SXM4 80GB | 1x A100 PCIe 80GB | 2x A100 PCIe 80GB | 4x A100 PCIe 80GB | 8x A100 PCIe 80GB |
---|---|---|---|---|---|---|---|---|---|---|---|---|
LAMMPS [LJ 2.5] | ATOM-Time Steps/s | LJ 2.5 | yes | 3.51E+08 | 6.96E+08 | 1.30E+09 | 2.34E+09 | 4.05E+09 | 6.65E+08 | 1.21E+09 | 1.99E+09 | - |
LAMMPS [LJ 2.5] | NRF | LJ 2.5 | yes | 1x | 2x | 4x | 7x | 12x | 2x | 3x | 6x | - |
LAMMPS [EAM] | ATOM-Time Steps/s | EAM | yes | 1.85E+08 | 3.01E+08 | 5.62E+08 | 1.01E+09 | 1.67E+09 | 2.92E+08 | 5.41E+08 | 9.28E+08 | - |
LAMMPS [EAM] | NRF | EAM | yes | 1x | 2x | 3x | 6x | 10x | 2x | 3x | 5x | - |
LAMMPS [ReaxFF/C] | ATOM-Time Steps/s | ReaxFF/C | yes | 1.37E+06 | 5.66E+06 | 1.05E+07 | 1.76E+07 | 2.76E+07 | 5.70E+06 | 1.01E+07 | 1.70E+07 | 1.95E+07 |
LAMMPS [ReaxFF/C] | NRF | ReaxFF/C | yes | 1x | 5x | 11x | 19x | 30x | 5x | 11x | 18x | 21x |
LAMMPS [SNAP] | ATOM-Time Steps/s | SNAP | yes | 5.09E+05 | 2.21E+06 | 4.40E+06 | 8.73E+06 | 1.66E+07 | 2.08E+06 | 4.21E+06 | 8.21E+06 | 1.58E+07 |
LAMMPS [SNAP] | NRF | SNAP | yes | 1x | 6x | 10x | 20x | 38x | 5x | 10x | 19x | 36x |
LAMMPS [Tersoff] | ATOM-Time Steps/s | Tersoff | yes | 1.03E+08 | 5.49E+08 | 1.02E+09 | 1.83E+09 | 3.16E+09 | 5.29E+08 | 9.28E+08 | 1.51E+09 | 1.58E+09 |
LAMMPS [Tersoff] | NRF | Tersoff | yes | 1x | 6x | 12x | 21x | 36x | 5x | 11x | 17x | 18x |
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_a2f9e61
ACCELERATED FEATURES
- Staggered fermions, Krylov solvers, Gauge-link fattening
SCALABILITY
Multi-GPU and Multi-Node
MORE INFORMATION
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A100 SXM4 80GB | 2x A100 SXM4 80GB | 4x A100 SXM4 80GB | 8x A100 SXM4 80GB | 1x A100 PCIe 80GB | 2x A100 PCIe 80GB | 4x A100 PCIe 80GB |
---|---|---|---|---|---|---|---|---|---|---|---|
MILC | Total Time (sec) | Apex Medium | no | 31,577 | 2,035 | 1,188 | 625 | 358 | 2,090 | 1,119 | 612 |
MILC | NRF | Apex Medium | yes | 1x | 14x | 24x | 45x | 78x | 13x | 25x | 46x |
NAMD

Molecular Dynamics
Designed for high-performance simulation of large molecular systems
VERSION
3.b04
ACCELERATED FEATURES
- Full electrostatics with PME and most simulation features
SCALABILITY
Up to 100M atom capable, multi-GPU, single node
MORE INFORMATION
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A100 SXM4 80GB | 2x A100 SXM4 80GB | 4x A100 SXM4 80GB | 8x A100 SXM4 80GB | 1x A100 PCIe 80GB | 2x A100 PCIe 80GB | 4x A100 PCIe 80GB | 8x A100 PCIe 80GB |
---|---|---|---|---|---|---|---|---|---|---|---|---|
NAMD [apoa1_npt_cuda] | ns/day | apoa1_npt_cuda | yes | 64.49 | 176 | 350 | 687 | 1,381 | 173 | 340 | 687 | 1,370 |
NAMD [apoa1_npt_cuda] | NRF | apoa1_npt_cuda | yes | 1x | 3x | 5x | 11x | 21x | 3x | 5x | 11x | 21x |
NAMD [apoa1_nptsr_cuda] | ns/day | apoa1_nptsr_cuda | yes | 65.19 | 180 | 358 | 714 | 1,421 | 178 | 350 | 704 | 1,409 |
NAMD [apoa1_nptsr_cuda] | NRF | apoa1_nptsr_cuda | yes | 1x | 3x | 5x | 11x | 22x | 3x | 5x | 11x | 22x |
NAMD [apoa1_nve_cuda] | ns/day | apoa1_nve_cuda | yes | 71.14 | 220 | 436 | 867 | 1,734 | 216 | 424 | 850 | 1,705 |
NAMD [apoa1_nve_cuda] | NRF | apoa1_nve_cuda | yes | 1x | 3x | 6x | 12x | 24x | 3x | 6x | 12x | 24x |
NAMD [stmv_npt_cuda] | ns/day | stmv_npt_cuda | yes | 6.58 | 15 | 29 | 58 | 116 | 14 | 28 | 57 | 114 |
NAMD [stmv_npt_cuda] | NRF | stmv_npt_cuda | yes | 1x | 2x | 4x | 9x | 18x | 2x | 4x | 9x | 17x |
NAMD [stmv_nptsr_cuda] | ns/day | stmv_nptsr_cuda | yes | 6.71 | 15 | 30 | 59 | 119 | 15 | 29 | 58 | 117 |
NAMD [stmv_nptsr_cuda] | NRF | stmv_nptsr_cuda | yes | 1x | 2x | 4x | 9x | 18x | 2x | 4x | 9x | 17x |
NAMD [stmv_nve_cuda] | ns/day | stmv_nve_cuda | yes | 6.97 | 17 | 34 | 69 | 137 | 17 | 33 | 67 | 135 |
NAMD [stmv_nve_cuda] | NRF | stmv_nve_cuda | yes | 1x | 2x | 5x | 10x | 20x | 2x | 5x | 10x | 19x |
Quantum Espresso

Material Science (Quantum Chemistry)
An Open-source suite of computer codes for electronic structure calculations and materials modeling at the nanoscale
VERSION
V7.2
ACCELERATED FEATURES
- linear algebra (matrix multiply)
- explicit computational kernels
- 3D FFTs
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A100 SXM4 80GB | 2x A100 SXM4 80GB | 4x A100 SXM4 80GB | 8x A100 SXM4 80GB | 1x A100 PCIe 80GB | 2x A100 PCIe 80GB | 4x A100 PCIe 80GB | 8x A100 PCIe 80GB |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Quantum Espressso | Total CPU Time (Sec) | AUSURF112-jR | no | 238 | 107 | 67 | 43 | 31 | 110 | 65 | 45 | 35 |
Quantum Espressso | NRF | AUSURF112-jR | yes | 1x | 4x | 6x | 10x | 14x | 4x | 7x | 10x | 12x |
RTM

Geoscience
Reverse time migration (RTM) modeling is a critical component in the seismic processing workflow of oil and gas exploration
VERSION
nvidia_2023_03
ACCELERATED FEATURES
- Batch algorithm
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A100 SXM4 80GB | 2x A100 SXM4 80GB | 4x A100 SXM4 80GB | 8x A100 SXM4 80GB | 1x A100 PCIe 80GB | 2x A100 PCIe 80GB | 4x A100 PCIe 80GB | 8x A100 PCIe 80GB |
---|---|---|---|---|---|---|---|---|---|---|---|---|
RTM [Isotropic Radius 4] | Mcell/s | Isotropic Radius 4 | yes | 19,173 | 91,805 | 182,810 | 364,439 | 727,715 | 87,309 | 173,842 | 346,547 | 693,278 |
RTM [Isotropic Radius 4] | NRF | Isotropic Radius 4 | yes | 1x | 5x | 10x | 19x | 38x | 5x | 9x | 18x | 36x |
RTM [TTI Radius 8 1-pass] | Mcell/s | TTI Radius 8 1-pass | yes | 6,391 | 13,067 | 26,045 | 51,877 | 103,477 | 12,904 | 25,383 | 50,754 | 101,508 |
RTM [TTI Radius 8 1-pass] | NRF | TTI Radius 8 1-pass | yes | 1x | 2x | 4x | 8x | 16x | 2x | 4x | 8x | 16x |
RTM [TTI RX 2Pass mgpu] | Mcell/s | TTI RX 2Pass mgpu | yes | 6,391 | 13,074 | 25,978 | 51,814 | 103,446 | 12,214 | 23,653 | 47,703 | 96,014 |
RTM [TTI RX 2Pass mgpu] | NRF | TTI RX 2Pass mgpu | yes | 1x | 2x | 4x | 8x | 16x | 2x | 4x | 7x | 15x |
SPECFEM3D

Geoscience
Simulates Seismic wave propagation
VERSION
devel_d2105bb
ACCELERATED FEATURES
- OpenCL and CUDA hardware accelerators, based on an automatic source-to-source transformation library
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A100 SXM4 80GB | 2x A100 SXM4 80GB | 4x A100 SXM4 80GB | 8x A100 SXM4 80GB | 1x A100 PCIe 80GB | 2x A100 PCIe 80GB | 4x A100 PCIe 80GB | 8x A100 PCIe 80GB |
---|---|---|---|---|---|---|---|---|---|---|---|---|
SPECFEM3D | Total Time (Sec) | four_material_simple_model | no | 386 | 77 | 40 | 21 | 13 | 79 | 41 | 22 | 15 |
SPECFEM3D | NRF | four_material_simple_model | yes | 1x | 4x | 11x | 20x | 33x | 4x | 11x | 20x | 30x |
Detailed A30 application performance data is located below in alphabetical order.
AMBER

Molecular Dynamics
Suite of programs to simulate molecular dynamics on biomolecule
VERSION
22.4-AT_23.4
ACCELERATED FEATURES
- PMEMD Explicit Solvent and GB Implicit Solvent
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A30 | 2x A30 | 4x A30 | 8x A30 |
---|---|---|---|---|---|---|---|---|
AMBER [PME-Cellulose_NPT_4fs] | ns/day | DC-Cellulose_NPT | yes | 10.14 | 89 | 180 | 356 | 732 |
AMBER [PME-Cellulose_NPT_4fs] | NRF | DC-Cellulose_NPT | yes | 1x | 9x | 18x | 35x | 72x |
AMBER [PME-Cellulose_NVE_4fs] | ns/day | DC-Cellulose_NVE | yes | 10.44 | 91 | 183 | 365 | 743 |
AMBER [PME-Cellulose_NVE_4fs] | NRF | DC-Cellulose_NVE | yes | 1x | 9x | 18x | 35x | 71x |
AMBER [PME-FactorIX_NPT_4fs] | ns/day | DC-FactorIX_NPT | yes | 59.60 | 408 | 822 | 1,625 | 3,334 |
AMBER [PME-FactorIX_NPT_4fs] | NRF | DC-FactorIX_NPT | yes | 1x | 7x | 14x | 27x | 56x |
AMBER [PME-FactorIX_NVE_4fs] | ns/day | DC-FactorIX_NVE | yes | 55.29 | 415 | 841 | 1,669 | 3,401 |
AMBER [PME-FactorIX_NVE_4fs] | NRF | DC-FactorIX_NVE | yes | 1x | 8x | 15x | 30x | 62x |
AMBER [PME-JAC_NPT_4fs] | ns/day | DC-JAC_NPT | yes | 234.70 | 1,514 | 3,005 | 5,974 | 12,461 |
AMBER [PME-JAC_NPT_4fs] | NRF | DC-JAC_NPT | yes | 1x | 6x | 13x | 25x | 53x |
AMBER [PME-JAC_NVE_4fs] | ns/day | DC-JAC_NVE | yes | 232.72 | 1,540 | 3,053 | 6,171 | 12,483 |
AMBER [PME-JAC_NVE_4fs] | NRF | DC-JAC_NVE | yes | 1x | 7x | 13x | 27x | 54x |
AMBER [PME-STMV_NPT_4fs] | ns/day | DC-STMV_NPT | yes | 2.98 | 29 | 58 | 116 | 231 |
AMBER [PME-STMV_NPT_4fs] | NRF | DC-STMV_NPT | yes | 1x | 10x | 19x | 39x | 78x |
AMBER [FEP-GTI_Complex 1fs] | ns/day | FEP-GTI_Complex | yes | 25.62 | 97 | 194 | 388 | 775 |
AMBER [FEP-GTI_Complex 1fs] | NRF | FEP-GTI_Complex | yes | 1x | 4x | 8x | 15x | 30x |
Chroma

Physics
Lattice Quantum Chromodynamics (LQCD)
VERSION
V2023.10
ACCELERATED FEATURES
- Wilson-clover fermions, Krylov solvers, Domain-decomposition
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 2x A30 | 4x A30 | 8x A30 |
---|---|---|---|---|---|---|---|
Chroma | Total Time (Sec) | HMC Medium | no | 21,752 | 4,732 | 615 | 440 |
Chroma | NRF | HMC Medium | yes | 1x | 5x | 36x | 50x |
FUN3D

Engineering
Suite of tools actively developed at NASA for Aeronautics and Space Technology by modeling fluid flow
VERSION
14.0.1
ACCELERATED FEATURES
- Full range of Mach number regimes for the Reynolds-averaged Navier Stokes (RANS) formulation
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A30 | 2x A30 | 4x A30 | 8x A30 |
---|---|---|---|---|---|---|---|---|
Fun3D [dpw_wbt0_crs-3.6Mn_5] | Loop Time (Sec) | dpw_wbt0_crs-3.6Mn_5 | no | 186 | 97 | 49 | 26 | 17 |
Fun3D [dpw_wbt0_crs-3.6Mn_5] | NRF | dpw_wbt0_crs-3.6Mn_5 | yes | 1x | 2x | 5x | 9x | 14x |
Fun3D [waverider-5M] | Loop Time (Sec) | waverider-5M | no | 257 | 142 | 73 | 39 | 24 |
Fun3D [waverider-5M] | NRF | waverider-5M | yes | 1x | 2x | 6x | 10x | 17x |
Fun3D [waverider-5M w/chemistry] | Loop Time (Sec) | waverider-5M w/chemistry | no | 735 | - | 201 | 106 | 59 |
Fun3D [waverider-5M w/chemistry] | NRF | waverider-5M w/chemistry | yes | 1x | - | 5x | 10x | 18x |
Fun3D [waverider-20M] | Loop Time (Sec) | waverider-20M | no | 1,088 | - | - | 152 | 83 |
Fun3D [waverider-20M] | NRF | waverider-20M | yes | 1x | - | - | 10x | 18x |
Fun3D [waverider-20M w/chemistry] | Loop Time (Sec) | waverider-20M w/chemistry | no | 3,117 | - | - | - | 235 |
Fun3D [waverider-20M w/chemistry] | NRF | waverider-20M w/chemistry | yes | 1x | - | - | - | 19x |
GTC

Physics
GTC is used for Gyrokinetic Particle Simulation of Turbulent Transport in Burning Plasmas
VERSION
V4.5
ACCELERATED FEATURES
- Push, shift, and collision
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A30 | 2x A30 | 4x A30 | 8x A30 |
---|---|---|---|---|---|---|---|---|
GTC | Mpush/Sec | mpi#proc.in | yes | 89 | 287 | 533 | 1,050 | 1,872 |
GTC | NRF | mpi#proc.in | yes | 1x | 3x | 6x | 13x | 22x |
ICON

Weather and Climate
A global unified atmosphere model for numerical weather prediction and climate modeling research
VERSION
2.6.7_RC
ACCELERATED FEATURES
- Full model of dynamics and physics
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A30 | 2x A30 | 4x A30 |
---|---|---|---|---|---|---|---|
ICON [SLAM 191 - 160KM - no radiation] | Integrate_nh (sec) | SLAM 191 levels 160 km resolution without radiation | no | 964 | 508 | 321 | 212 |
ICON [SLAM 191 - 160KM - no radiation] | NRF | SLAM 191 levels 160 km resolution without radiation | yes | 1x | 2x | 3x | 5x |
ICON [QUBICC 160 km resolution] | Integrate_nh (sec) | QUBICC 160 km resolution | no | 798 | 466 | 279 | 177 |
ICON [QUBICC 160 km resolution] | NRF | QUBICC 160 km resolution | yes | 1x | 2x | 3x | 5x |
LAMMPS

Molecular Dynamics
Classical molecular dynamics package
VERSION
Stable_2Aug2023
ACCELERATED FEATURES
- Lennard-Jones, Gay-Berne, Tersoff, many more potentials
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A30 | 2x A30 | 4x A30 | 8x A30 |
---|---|---|---|---|---|---|---|---|
LAMMPS [ReaxFF/C] | ATOM-Time Steps/s | ReaxFF/C | yes | 1.37E+06 | 3.09E+06 | 5.86E+06 | 1.04E+07 | 1.40E+07 |
LAMMPS [ReaxFF/C] | NRF | ReaxFF/C | yes | 1x | 3x | 5x | 11x | 15x |
LAMMPS [SNAP] | ATOM-Time Steps/s | SNAP | yes | 5.09E+05 | 1.12E+06 | 2.23E+06 | 4.43E+06 | 8.55E+06 |
LAMMPS [SNAP] | NRF | SNAP | yes | 1x | 2x | 6x | 10x | 19x |
LAMMPS [Tersoff] | ATOM-Time Steps/s | Tersoff | yes | 1.03E+08 | 2.67E+08 | 4.97E+08 | 8.58E+08 | 1.10E+09 |
LAMMPS [Tersoff] | NRF | Tersoff | yes | 1x | 3x | 5x | 10x | 13x |
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_a2f9e61
ACCELERATED FEATURES
- Staggered fermions, Krylov solvers, Gauge-link fattening
SCALABILITY
Multi-GPU and Multi-Node
MORE INFORMATION
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A30 | 2x A30 | 4x A30 | 8x A30 |
---|---|---|---|---|---|---|---|---|
MILC | Total Time (sec) | Apex Medium | no | 31,577 | 4,701 | 2,030 | 1,084 | 713 |
MILC | NRF | Apex Medium | yes | 1x | 6x | 14x | 26x | 39x |
NAMD

Molecular Dynamics
Designed for high-performance simulation of large molecular systems
VERSION
3.b04
ACCELERATED FEATURES
- Full electrostatics with PME and most simulation features
SCALABILITY
Up to 100M atom capable, multi-GPU, single node
MORE INFORMATION
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 2x A30 | 4x A30 | 8x A30 |
---|---|---|---|---|---|---|---|
NAMD [apoa1_npt_cuda] | ns/day | apoa1_npt_cuda | yes | 64.49 | 183 | 367 | 728 |
NAMD [apoa1_npt_cuda] | NRF | apoa1_npt_cuda | yes | 1x | 3x | 6x | 11x |
NAMD [apoa1_nptsr_cuda] | ns/day | apoa1_nptsr_cuda | yes | 65.19 | 188 | 376 | 746 |
NAMD [apoa1_nptsr_cuda] | NRF | apoa1_nptsr_cuda | yes | 1x | 3x | 6x | 11x |
NAMD [apoa1_nve_cuda] | ns/day | apoa1_nve_cuda | yes | 71.14 | 222 | 445 | 886 |
NAMD [apoa1_nve_cuda] | NRF | apoa1_nve_cuda | yes | 1x | 3x | 6x | 12x |
NAMD [stmv_npt_cuda] | ns/day | stmv_npt_cuda | yes | 6.58 | - | 30 | 61 |
NAMD [stmv_npt_cuda] | NRF | stmv_npt_cuda | yes | 1x | - | 5x | 9x |
NAMD [stmv_nptsr_cuda] | ns/day | stmv_nptsr_cuda | yes | 6.71 | - | 31 | 62 |
NAMD [stmv_nptsr_cuda] | NRF | stmv_nptsr_cuda | yes | 1x | - | 5x | 9x |
NAMD [stmv_nve_cuda] | ns/day | stmv_nve_cuda | yes | 6.97 | - | 34 | 69 |
NAMD [stmv_nve_cuda] | NRF | stmv_nve_cuda | yes | 1x | - | 5x | 10x |
Quantum Espresso

Material Science (Quantum Chemistry)
An Open-source suite of computer codes for electronic structure calculations and materials modeling at the nanoscale
VERSION
V7.2
ACCELERATED FEATURES
- linear algebra (matrix multiply)
- explicit computational kernels
- 3D FFTs
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 2x A30 | 4x A30 | 8x A30 |
---|---|---|---|---|---|---|---|
Quantum Espressso | Total CPU Time (Sec) | AUSURF112-jR | no | 238 | 106 | 64 | 45 |
Quantum Espressso | NRF | AUSURF112-jR | yes | 1x | 4x | 7x | 10x |
RTM

Geoscience
Reverse time migration (RTM) modeling is a critical component in the seismic processing workflow of oil and gas exploration
VERSION
nvidia_2023_03
ACCELERATED FEATURES
- Batch algorithm
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A30 | 2x A30 | 4x A30 | 8x A30 |
---|---|---|---|---|---|---|---|---|
RTM [Isotropic Radius 4] | Mcell/s | Isotropic Radius 4 | yes | 19,173 | 45,704 | 91,083 | 181,345 | 362,678 |
RTM [Isotropic Radius 4] | NRF | Isotropic Radius 4 | yes | 1x | 2x | 5x | 9x | 19x |
SPECFEM3D

Geoscience
Simulates Seismic wave propagation
VERSION
devel_d2105bb
ACCELERATED FEATURES
- OpenCL and CUDA hardware accelerators, based on an automatic source-to-source transformation library
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A30 | 2x A30 | 4x A30 | 8x A30 |
---|---|---|---|---|---|---|---|---|
SPECFEM3D | Total Time (Sec) | four_material_simple_model | no | 386 | 159 | 81 | 42 | 23 |
SPECFEM3D | NRF | four_material_simple_model | yes | 1x | 2x | 4x | 10x | 19x |
Detailed A40 application performance data is located below in alphabetical order.
AMBER

Molecular Dynamics
Suite of programs to simulate molecular dynamics on biomolecule
VERSION
22.4-AT_23.4
ACCELERATED FEATURES
- PMEMD Explicit Solvent and GB Implicit Solvent
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A40 | 2x A40 | 4x A40 | 8x A40 |
---|---|---|---|---|---|---|---|---|
AMBER [PME-Cellulose_NPT_4fs] | ns/day | DC-Cellulose_NPT | yes | 10.14 | 97 | 197 | 397 | 819 |
AMBER [PME-Cellulose_NPT_4fs] | NRF | DC-Cellulose_NPT | yes | 1x | 10x | 19x | 39x | 81x |
AMBER [PME-Cellulose_NVE_4fs] | ns/day | DC-Cellulose_NVE | yes | 10.44 | 99 | 200 | 403 | 839 |
AMBER [PME-Cellulose_NVE_4fs] | NRF | DC-Cellulose_NVE | yes | 1x | 9x | 19x | 39x | 80x |
AMBER [PME-FactorIX_NPT_4fs] | ns/day | DC-FactorIX_NPT | yes | 59.60 | 491 | 996 | 1,988 | 4,028 |
AMBER [PME-FactorIX_NPT_4fs] | NRF | DC-FactorIX_NPT | yes | 1x | 8x | 17x | 33x | 68x |
AMBER [PME-FactorIX_NVE_4fs] | ns/day | DC-FactorIX_NVE | yes | 55.29 | 503 | 1,014 | 2,040 | 4,248 |
AMBER [PME-FactorIX_NVE_4fs] | NRF | DC-FactorIX_NVE | yes | 1x | 9x | 18x | 37x | 77x |
AMBER [PME-JAC_NPT_4fs] | ns/day | DC-JAC_NPT | yes | 234.70 | 1,925 | 3,884 | 7,769 | 16,230 |
AMBER [PME-JAC_NPT_4fs] | NRF | DC-JAC_NPT | yes | 1x | 8x | 17x | 33x | 69x |
AMBER [PME-JAC_NVE_4fs] | ns/day | DC-JAC_NVE | yes | 232.72 | 1,952 | 3,977 | 8,037 | 16,580 |
AMBER [PME-JAC_NVE_4fs] | NRF | DC-JAC_NVE | yes | 1x | 8x | 17x | 35x | 71x |
AMBER [PME-STMV_NPT_4fs] | ns/day | DC-STMV_NPT | yes | 2.98 | 32 | 63 | 127 | 254 |
AMBER [PME-STMV_NPT_4fs] | NRF | DC-STMV_NPT | yes | 1x | 11x | 21x | 43x | 85x |
AMBER [FEP-GTI_Complex 1fs] | ns/day | FEP-GTI_Complex | yes | 25.62 | 119 | 238 | 475 | 950 |
AMBER [FEP-GTI_Complex 1fs] | NRF | FEP-GTI_Complex | yes | 1x | 5x | 9x | 19x | 37x |
Chroma

Physics
Lattice Quantum Chromodynamics (LQCD)
VERSION
V2023.10
ACCELERATED FEATURES
- Wilson-clover fermions, Krylov solvers, Domain-decomposition
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A40 | 2x A40 | 4x A40 | 8x A40 |
---|---|---|---|---|---|---|---|---|
Chroma | Total Time (Sec) | HMC Medium | no | 21,752 | 6,896 | 1,391 | 774 | 540 |
Chroma | NRF | HMC Medium | yes | 1x | 3x | 16x | 29x | 41x |
FUN3D

Engineering
Suite of tools actively developed at NASA for Aeronautics and Space Technology by modeling fluid flow
VERSION
14.0.1
ACCELERATED FEATURES
- Full range of Mach number regimes for the Reynolds-averaged Navier Stokes (RANS) formulation
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 4x A40 | 8x A40 |
---|---|---|---|---|---|---|
Fun3D [waverider-5M] | Loop Time (Sec) | waverider-5M | no | 257 | 76 | 41 |
Fun3D [waverider-5M] | NRF | waverider-5M | yes | 1x | 5x | 10x |
Fun3D [waverider-20M] | Loop Time (Sec) | waverider-20M | no | 1,088 | - | 162 |
Fun3D [waverider-20M] | NRF | waverider-20M | yes | 1x | - | 9x |
GROMACS

Molecular Dynamics
Simulation of biochemical molecules with complicated bond interactions
VERSION
2023.2
ACCELERATED FEATURES
- Implicit (5x), Explicit (2x) Solvent
SCALABILITY
Multi-GPU, Single Node
MORE INFORMATION
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A40 | 2x A40 | 4x A40 | 8x A40 |
---|---|---|---|---|---|---|---|---|
GROMACS [ADH Dodec] | ns/day | ADH Dodec | yes | 165 | 348 | 652 | 1,110 | 2,586 |
GROMACS [ADH Dodec] | NRF | ADH Dodec | yes | 1x | 2x | 4x | 7x | 16x |
GROMACS [STMV] | ns/day | STMV | yes | 13 | 20 | 37 | 59 | - |
GROMACS [STMV] | NRF | STMV | yes | 1x | 2x | 3x | 5x | - |
GTC

Physics
GTC is used for Gyrokinetic Particle Simulation of Turbulent Transport in Burning Plasmas
VERSION
V4.5
ACCELERATED FEATURES
- Push, shift, and collision
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A40 | 2x A40 | 4x A40 | 8x A40 |
---|---|---|---|---|---|---|---|---|
GTC | Mpush/Sec | mpi#proc.in | yes | 89 | 303 | 553 | 1,088 | 1,926 |
GTC | NRF | mpi#proc.in | yes | 1x | 3x | 7x | 13x | 23x |
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_a2f9e61
ACCELERATED FEATURES
- Staggered fermions, Krylov solvers, Gauge-link fattening
SCALABILITY
Multi-GPU and Multi-Node
MORE INFORMATION
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A40 | 2x A40 | 4x A40 | 8x A40 |
---|---|---|---|---|---|---|---|---|
MILC | Total Time (sec) | Apex Medium | no | 31,577 | 6,005 | 3,094 | 1,701 | 1,034 |
MILC | NRF | Apex Medium | yes | 1x | 5x | 9x | 17x | 27x |
NAMD

Molecular Dynamics
Designed for high-performance simulation of large molecular systems
VERSION
3.b04
ACCELERATED FEATURES
- Full electrostatics with PME and most simulation features
SCALABILITY
Up to 100M atom capable, multi-GPU, single node
MORE INFORMATION
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A40 | 2x A40 | 4x A40 | 8x A40 |
---|---|---|---|---|---|---|---|---|
NAMD [apoa1_npt_cuda] | ns/day | apoa1_npt_cuda | yes | 64.49 | 105 | 211 | 423 | 845 |
NAMD [apoa1_npt_cuda] | NRF | apoa1_npt_cuda | yes | 1x | 2x | 3x | 7x | 13x |
NAMD [apoa1_nptsr_cuda] | ns/day | apoa1_nptsr_cuda | yes | 65.19 | 109 | 221 | 441 | 885 |
NAMD [apoa1_nptsr_cuda] | NRF | apoa1_nptsr_cuda | yes | 1x | 2x | 3x | 7x | 14x |
NAMD [apoa1_nve_cuda] | ns/day | apoa1_nve_cuda | yes | 71.14 | 146 | 295 | 593 | 1,187 |
NAMD [apoa1_nve_cuda] | NRF | apoa1_nve_cuda | yes | 1x | 2x | 4x | 8x | 17x |
NAMD [stmv_npt_cuda] | ns/day | stmv_npt_cuda | yes | 6.58 | - | - | 32 | 65 |
NAMD [stmv_npt_cuda] | NRF | stmv_npt_cuda | yes | 1x | - | - | 5x | 10x |
NAMD [stmv_nptsr_cuda] | ns/day | stmv_nptsr_cuda | yes | 6.71 | - | 17 | 34 | 68 |
NAMD [stmv_nptsr_cuda] | NRF | stmv_nptsr_cuda | yes | 1x | - | 3x | 5x | 10x |
NAMD [stmv_nve_cuda] | ns/day | stmv_nve_cuda | yes | 6.97 | 11 | 21 | 42 | 85 |
NAMD [stmv_nve_cuda] | NRF | stmv_nve_cuda | yes | 1x | 2x | 3x | 6x | 12x |
RTM

Geoscience
Reverse time migration (RTM) modeling is a critical component in the seismic processing workflow of oil and gas exploration
VERSION
nvidia_2023_03
ACCELERATED FEATURES
- Batch algorithm
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A40 | 2x A40 | 4x A40 | 8x A40 |
---|---|---|---|---|---|---|---|---|
RTM [Isotropic Radius 4] | Mcell/s | Isotropic Radius 4 | yes | 19,173 | 30,645 | 61,112 | 121,867 | 243,733 |
RTM [Isotropic Radius 4] | NRF | Isotropic Radius 4 | yes | 1x | 2x | 3x | 6x | 13x |
RTM [TTI Radius 8 1-pass] | Mcell/s | TTI Radius 8 1-pass | yes | 6,391 | - | 18,312 | 36,308 | 72,327 |
RTM [TTI Radius 8 1-pass] | NRF | TTI Radius 8 1-pass | yes | 1x | - | 3x | 6x | 11x |
SPECFEM3D

Geoscience
Simulates Seismic wave propagation
VERSION
devel_d2105bb
ACCELERATED FEATURES
- OpenCL and CUDA hardware accelerators, based on an automatic source-to-source transformation library
Application | Metric | Test Modules | Bigger is better | Dual Xeon Platinum 8480C+ (CPU-Only) | 1x A40 | 2x A40 | 4x A40 | 8x A40 |
---|---|---|---|---|---|---|---|---|
SPECFEM3D | Total Time (Sec) | four_material_simple_model | no | 386 | 203 | 103 | 53 | 34 |
SPECFEM3D | NRF | four_material_simple_model | yes | 1x | 2x | 3x | 8x | 13x |