gRASPA-FastOption-GCMC-NVT-Gibbs

The faster (simpler) version, with somewhat limited features.
SIMPLE, FAST, BETTER SCALING ON GPU.

• This code is able to perform:

1. Single component Grand Canonical Monte Carlo (GCMC)
2. Transition Matrix Monte Carlo (TMMC) in the GC ensemble (GC-TMMC)
3. Single component NVT-Gibbs Monte Carlo (tested with ethane vapor-liquid equilibrium)

• Difference from the main version:

1. This version only reports the total energy of the simulation
2. Faster speed and much better scaling when using Nvidia-MPS for single-component GCMC.
3. Please use the NVC_COMPILE in the zip folder attached to compile this code (mentioned later).

• NOTE:

1. For single-component GCMC, if you run the same simulation with the same setup and random seed, you should get the same result using this and the main version of gRASPA.
2. Please refer to the manuscript for the explanation of the fast option.

NOTE: download the first two in the assets below