SImulation code for 'Exchanging replicas with unequal cost, infinitely and permanently'
Authors/Creators
- 1. Norwegian University of Science and Technology
Description
This is the used code for the simulations of the paper: 'Exchanging
replicas with unequal cost, infinitely and permanently' by Sander Roet, Daniel
T. Zhang and Titus S. van Erp, which can be found on
arXiv (https://arxiv.org/abs/2205.12663).
It is not user-friendly and highly
optimized for our specific hardware and output requirements.
**We would advice anyone to use the examples of the infretis github(https://github.com/infretis/infretis) instead.**
The required dependencies are:
- All requirements for PyRETIS (`conda install --only-deps pyretis`)
- The development branch of PyRETIS (`pip install git+https://gitlab.com/pyretis/pyretis.git@develop`)
And because the MSVS system is based on code in a jupyter notebook (https://jupyter.org/) it also requires:
- jupyter (`conda install jupyter`)
To run the two-channel system or the 1D double well potential with wire fencing:
1. Go to the directory of the system you want to run
2. Open the `run.py` file and update the variables `n_workers` and `walltime` to the wanted values
3. Run `python run.py`
To run the MSVS system:
1. Go to the MSVS directory
2. Open the IPython notebook with `jupyter notebook MSVS.ipynb`
3. Change the values of `n_workers` and `walltime` to the wanted values
4. Rerun all cells
Notes
Files
infretis_zenodo.zip
Files
(68.6 kB)
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