Postdoctoral Appointee - Exascale Molecular Simulations

Argonne National Laboratory • Lemont, IL

3d

About The Position

The Computational Science Division (CPS) at Argonne National Laboratory (near Chicago, USA) is seeking a postdoctoral researcher to enable exascale atomistic simulations of ferroelectric devices. The project will involve development of novel parallel algorithms to facilitate in-situ analyses at-scale for multi-million and multi-billion atom simulations. In this role, you can expect to work on enhancing the performance and scalability of large-scale molecular dynamics simulations (e.g. LAMMPS) using machine-learned potentials (e.g. MACE) through algorithmic improvements, code parallelization, performance analysis, and use of novel architectural features. Argonne National Laboratory is a multi-disciplinary research institution offering world-class opportunities in High-Performance Computing and housing the Argonne Leadership Computing Facility (ALCF), the Mathematics and Computer Science Division (MCS), the Computational Science Division (CPS), and the Data Science and Learning Division (DSL). The postdoctoral researcher will have the opportunity for extensive collaborations across the computing divisions as well as with industrial and university collaborations and various experimental and computational groups in the Center for Nanoscale Materials (CNM) and Material Science Division (MSD) at Argonne.

Requirements

• Ph.D. (completed within the last 0-5 years) or equivalent experience in a computational science discipline, computer science, or in a related field
• Strong programming skills in one or more scientific programming language, such as C++ and Python
• Experience in GPU programming one or more parallel computing models, including SYCL, CUDA, HIP, or OpenMP
• Experience with scientific computing and software development on HPC systems
• Ability to conduct independent research and demonstrated publication record in peer-reviewed journals and conferences

Nice To Haves

• Experience with large-scale molecular dynamics (MD) simulations using software, such as LAMMPS, and machine-learned potentials
• Experience in GPU programming with Kokkos
• An understanding of computer architecture and experience in the analysis and improvement of applications performance

Responsibilities

• Enhancing the performance and scalability of large-scale molecular dynamics simulations (e.g. LAMMPS) using machine-learned potentials (e.g. MACE) through algorithmic improvements, code parallelization, performance analysis, and use of novel architectural features.
• Work with and contribute to open-source projects and community-driven initiatives within computational science
• Effective communication skills, both verbal and written, for effective collaboration with interdisciplinary teams and clear presentation of complex technical information
• Ability to model Argonne’s Core Values: Impact, Safety, Respect, Integrity, and Teamwork

Benefits

• comprehensive benefits are part of the total rewards package.
• Click here to view Argonne employee benefits!
• As an equal employment opportunity employer, and in accordance with our core values of impact, safety, respect, integrity and teamwork, Argonne National Laboratory is committed to a safe and welcoming workplace that fosters collaborative scientific discovery and innovation.
• Argonne encourages everyone to apply for employment.
• Argonne is committed to nondiscrimination and considers all qualified applicants for employment without regard to any characteristic protected by law.

What This Job Offers

• Job Type: Full-time
• Career Level: Entry Level
• Education Level: Ph.D. or professional degree
• Number of Employees: 1,001-5,000 employees