Key skills
High-performance computing (HPC) supportJob schedulersCompute clustersGPU workload managementComputational chemistry applicationsScientific software installationconfigurationLinux system administrationLinux scriptingResearch data storage managementData movement workflowsCloud storage integration (AWS S3)Customer-facing communicationAWSS3Cloud StorageCommunication
About this role
Theoris is looking to hire an HPC Application & Data Support Engineer in a customer‑facing role responsible for supporting researchers and scientific teams in high‑performance computing environments. This position balances hands‑on application support with HPC infrastructure and data services, helping users run computational workflows and maintain scientific software and data pipelines.
Responsibilities:
- Onboard and support researchers in HPC environments, assisting with job submission, workflow execution, and troubleshooting
- Administer and support HPC scheduling systems, including Schrödinger Jobserver deployment, configuration, upgrades, and multi‑site support
- Manage GPU compute resources, including allocation, access, and utilization monitoring
- Support computational chemistry and molecular modeling workflows using tools such as Schrödinger Suite, Gromacs, Amber, MOE, and related applications
- Install, configure, compile, and maintain scientific and research software in HPC environments
- Manage research data storage and movement, including Isilon, AWS S3, data cleanup, and archiving
- Collaborate with HPC infrastructure teams and external vendors to resolve issues, support upgrades, and evaluate new tools
- Support lab data pipelines and cloud integration initiatives, including AWS POCs and Starfish‑based workflows
- Serve as a customer‑facing technical partner to researchers and scientific users
Requirements:
- Strong experience supporting HPC environments, including job schedulers, compute clusters, and GPU workloads
- Hands-on experience with scientific and computational chemistry applications, including installation, configuration, and troubleshooting
- Ability to perform application setup, compilation, and environment configuration on Linux-based systems
- Experience managing research data storage systems and data movement workflows
- Familiarity with cloud storage or integration (AWS S3 or similar)
- Strong Linux command-line skills and scripting for operational support
- Excellent customer-facing communication skills with the ability to support researchers and scientific users
- Ability to work across teams and with external vendors in a collaborative research environment