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title: LAMMPS & Kokkos: Using Kokkos in LAMMPS to enable performance portable molecular dynamics simulations across scales of accuracy, length, and time
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date: 2026-01-11
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title: "LAMMPS & Kokkos: Using Kokkos in LAMMPS to enable performance portable molecular dynamics simulations across scales of accuracy, length, and time"
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#
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software_mentioned:
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- Kokkos
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## The science
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LAMMPS documentation includes extensive details on using Kokkos as the accelerator package to improve LAMMPS performance.
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Long-term funding from both the DOE Office of Science and the DOE National Nuclear Security Administration has contributed to the success of Kokkos and, by extension, its clients, such as LAMMPS.
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Long-term funding from both the DOE Office of Science and the DOE National Nuclear Security Administration (NNSA) has contributed to the success of Kokkos and, by extension, its clients, such as LAMMPS.
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{% capture img %}{% include hl-image-path image="2025-09-lammps/lammps-kokkos-documentation.png" %}{% endcapture %}
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{% capture img %}{% include hl-image-path image="2026-01-lammps/lammps-kokkos-documentation.png" %}{% endcapture %}
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{% include figure class="align-right" width="50%" popup=true image_path=img alt="Image showing Kokkos usage in LAMMPS documentation"
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caption="A screenshot from the LAMMPS documentation on how to include and use Kokkos within LAMMPS." %}
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Kokkos supports LAMMPS by targeting the full range of possible backend programming models used by LAMMPS: CUDA, HIP, SYCL, HPX, OpenMP, and C++ threads, allowing applications such as LAMMPS to run on all major HPC platforms.
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The billion-atom simulation (Ngyen-Cong, et al. 2021) shown in the second figure uses a machine learned model for the descriptions of interatomic bonding. Versions of this simulation have been run, for example, on a small local cluster of NVidia H100 GPUs, on Oak Ridge National Laboratory's (ORNL) Summit V100 GPUs, and on ORNL's Frontier exascale supercomputer using AMD MI250X GPUs.
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{% capture img %}{% include hl-image-path image="2025-09-lammps/lammps-ecp-fusion-graphic.png" %}{% endcapture %}
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{% capture img %}{% include hl-image-path image="2026-01-lammps/lammps-ecp-fusion-graphic.png" %}{% endcapture %}
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{% include figure class="align-right" width="50%" popup=true image_path=img alt="Image showing a LAMMPS and Kokkos use case. This is a close-up with He, W and ZrC molecules."
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caption="An image from a billion atom LAMMPS molecular dynamics simulation. Utilizing Kokkos, this simulation was run on ORNL's Frontier supercomputing, using more than 8000 of the machine's MI250X GPUs. Images curtesy of Mitchell Wood (SNL) and the LAMMPS team." %}
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The LAMMPS/Kokkos integration exemplifies the benefits of collaboration across the Department of Energy. During the Exascale Computing Project (ECP), LAMMPS was funded through the Office of Science (SC) EXAALT project, while Kokkos was funded through both SC and the National Nuclear Security Administration (NNSA). Open science codes and NNSA mission-related codes across the DOE scientific landscape leverage Kokkos' core abstractions for parallel execution and data management. Increasing Kokkos adoption by targeting both SC and NNSA applications promotes Kokkos' sustainability by broadening its user and developer base. A broader user base, for example, provides incentives to develop more extensive documentation, tutorials, and a larger web presence, as demonstrated by the [Kokkos homepage](https://kokkos.org).
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The LAMMPS/Kokkos integration exemplifies the benefits of collaboration across the Department of Energy. During the Exascale Computing Project (ECP), LAMMPS was funded through the Office of Science (SC) EXAALT project, while Kokkos was funded through both SC and the NNSA. Open science codes and NNSA mission-related codes across the DOE scientific landscape leverage Kokkos' core abstractions for parallel execution and data management. Increasing Kokkos adoption by targeting both SC and NNSA applications promotes Kokkos' sustainability by broadening its user and developer base. A broader user base, for example, provides incentives to develop more extensive documentation, tutorials, and a larger web presence, as demonstrated by the [Kokkos homepage](https://kokkos.org).
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The long-term sustained funding of Kokkos to support both Office of Science codes and NNSA mission work signals to the external community that they can trust that Kokkos will be supported for years to come, making it easier for teams to adopt Kokkos and for SC to trust that sponsorship of Kokkos-related projects will be part of a robust ecosystem. Multiple funding sources for Kokkos improve sustainability and resilience to funding changes. This robust funding and the expectation to support external users provide resources and motivation that enable a user-focused mindset and encourage projects to pursue outward-facing indicators of sustainability, such as Kokkos' recent OpenSSF Best Practices *Passing* badge and the Kokkos team’s efforts to establish and join the [High Performance Software Foundation](https://hpsf.io).
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