GMX power usage - Get an estimate power usage of your GROMACS MD simulation

Estimate the power usage of a molecular dynamics simulation using the thermal design power (TDP) of your CPU and GPU.

Installation

You'll need Python3. To install the package for all users type

    git clone https://github.com/PicoCentauri/gmx_power_usage.git
    cd gmx_power_usage
    pip3 install .

Usage

    import gmx_power_usage
    pu = gmx_power_usage.PowerUsage("md.log", verbose=True)

To add your own hardware change the the CPU (per core) and GPU dictionaries in gmx_power_usage/TDP.py and reinstall the package.