Compiled Simulation Codes

Pre-compiled simulation software for NUS HPC clusters, maintained by the Deng group.

Repository: deng-group/compiled_simulation_codes (private)

Available Clusters

Aspire2a

Compiled codes for Aspire2a using GCC + Cray LibSci.

Common software available:

• VASP
• LAMMPS
• MACE / ML potentials
• Other computational materials science tools

Vanda

Compiled codes for Vanda using Intel compilers.

Usage

1. Clone the repository:

   git clone https://github.com/deng-group/compiled_simulation_codes.git

2. Navigate to the appropriate cluster folder (Aspire2a or Vanda)

3. Follow the instructions in each software’s README

Adding New Software

If you compile new software on either cluster:

1. Create a folder under the appropriate cluster directory
2. Include build scripts and any patches
3. Update this page and the repo README
4. Push to GitHub

Cluster Quick Links

• Aspire2a Documentation
• Vanda Documentation

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Contact Tim (Research Engineer) or Jerry for access issues.