gRASPA

February 6, 2025 · View on GitHub

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).

Tests License

Manual Manual Doxygen

GitHub repo size in bytes Lines STARS

Table of Code Capabilities (👇Click!)
FunctionalitiesgRASPAgRASPA-fastgRASPA-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:

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

Pybind Extension (testing)

  • Pybind extension for gRASPA allows user to interact with the internal variables of gRASPA, break down MC moves, add their modifications
  • Access the pybind-gRASPA extension here, as a patch to the original code

Quick Start

gRASPA Manual

Reference

  • gRASPA paper is now published. Please kindly cite it if you find it useful.
    • Li, Shi, Dubbeldam, Dewing, Knight, Vázquez-Mayagoitia, Snurr, "Efficient Implementation of Monte Carlo Algorithms on Graphical Processing Units for Simulation of Adsorption in Porous Materials", J. Chem. Theory Comput. 2024, 20, 23, 10649–10666
    • DOI: 10.1021/acs.jctc.4c01058
  • Also, please give our repository a :star: if our code helps!

Authors