gRASPA
gRASPA (pronounced “gee raspa”) is a GPU-accelerated Monte Carlo simulation software built for molecular adsorption in nanoporous materials, such as zeolites and metal-organic frameworks (MOFs).
[]( https://zhaoli2042.github.io/gRASPA-mkdoc)
[]( https://zhaoli2042.github.io/gRASPA-mkdoc/Chinese/)
[]( https://zhaoli2042.github.io/gRASPA/annotated.html)
[](https://github.com/XAMPPRocky/tokei)
[](https://github.com/XAMPPRocky/tokei)
Installation
Installation in clusters
To install gRASPA on NERSC (DOE) and QUEST (Northwestern) clusters, check out Cluster-Setup
Installation on local machines
A detailed installation note for gRASPA on CentOS/Ubuntu 24.04 is documented in the manual here
Compatible GPUs
- For NVIDIA GPUs, gRASPA code has been tested on the following NVIDIA GPUs:
- A40, A100, RTX 3080 Ti, RTX 3090, RTX 4090.
- 🤯: RTX 3090/4090 is faster than A40/A100 for gRASPA
- gRASPA has a SYCL version (experimental) that supports other devices, available in Releases
Quick Start
- Go to
Examples/folder and read more!
gRASPA Manual
- gRASPA manual is available online @ https://zhaoli2042.github.io/gRASPA-mkdoc
- also available in Chinese
- a doxygen documentation is also available @ https://zhaoli2042.github.io/gRASPA
Reference
- gRASPA paper is currently in progress. Please kindly cite it when it is published.
- Part of gRASPA is available in Zhao Li's dissertation
Table of Code Capabilities
| Functionalities | gRASPA | gRASPA-fast | gRASPA-HTC |
|---|---|---|---|
| Simulation Types | |||
| Canonical Monte Carlo (NVT-MC) |
:heavy_check_mark: | :heavy_check_mark: | :heavy_check_mark: |
| Grand Canonical Monte Carlo (GCMC) |
:heavy_check_mark: | :heavy_check_mark: | :heavy_check_mark: |
| Transition-Matrix Monte Carlo in grand canonical ensemble (GC-TMMC) |
:heavy_check_mark: | :heavy_check_mark: | |
| Mixture Adsorption via GCMC | :heavy_check_mark: | ||
| NVT-Gibbs MC | :heavy_check_mark: | :heavy_check_mark: | |
| Interactions | |||
| Lennard-Jones (12-6) | :heavy_check_mark: | :heavy_check_mark: | :heavy_check_mark: |
| Short-Range Coulomb | :heavy_check_mark: | :heavy_check_mark: | :heavy_check_mark: |
| Long-Range Coulomb: Ewald Summation | :heavy_check_mark: | :heavy_check_mark: | :heavy_check_mark: |
| Analytical Tail Correction | :heavy_check_mark: | :heavy_check_mark: | |
| Machine-Learning Potential (via LibTorch and cppFlow) |
:heavy_check_mark: | ||
| Moves | |||
| Translation/Rotation | :heavy_check_mark: | :heavy_check_mark: | :heavy_check_mark: |
| Configurational-Bias Monte Carlo (CBMC) | :heavy_check_mark: | :heavy_check_mark: | |
| Widom test particle insertion | :heavy_check_mark: | :heavy_check_mark: | |
| Insertion/Deletion (without CBMC) |
:heavy_check_mark: | :heavy_check_mark: | :heavy_check_mark: |
| Insertion/Deletion (with CBMC) |
:heavy_check_mark: | :heavy_check_mark: | |
| Identity Swap | :heavy_check_mark: | ||
| NVT-Gibbs volume change move | :heavy_check_mark: | :heavy_check_mark: | |
| Gibbs particle transfer | :heavy_check_mark: | :heavy_check_mark: | |
| Configurational Bias/ Continuous Fractional Components (CB/CFC) MC |
:heavy_check_mark: | :heavy_check_mark: | |
| Extra Functionalities | |||
| Write: LAMMPS data file | :heavy_check_mark: | :heavy_check_mark: | :heavy_check_mark: |
| Read: LAMMPS data file | :heavy_check_mark: | ||
| Write: Restart files (Compatible with RASPA-2) |
:heavy_check_mark: | :heavy_check_mark: | |
| Read: Restart files | :heavy_check_mark: | :heavy_check_mark: | |
| Peng-Robinson Equation of State | :heavy_check_mark: | ||
| Automatic Determination of # unit cells |
:heavy_check_mark: |
Authors
- Zhao Li (Northwestern University, currently at Purdue University)
- Kaihang Shi (Northwestern University, currently at University at Buffalo)
- David Dubbeldam (University of Amsterdam)
- Mark Dewing (Argonne National Laboratory)
- Christopher Knight (Argonne National Laboratory)
- Alvaro Vazquez Mayagoitia (Argonne National Laboratory)
- Randall Q. Snurr (Northwestern University)