How to Install (Windows)

Preparation for Installation

The installer are used to install this software. In addition to the main unit “Advance/NeuralMD”, the installer “Advance/NanoLabo Tool” including our modified calculation engines (Quantum ESPRESSO and LAMMPS) is available. Download each of them from the following links.

Installation

First of all, execute the Advance/NeuralMD installer. When the language selection screen appears, select the language that will be used during installation (not the language used in the software itself).

Follow the on-screen instructions to set up the installation. After the setup is completed, a summary screen will appear.

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After installation, a guidance screen of the license registration will appear. If you have not yet registered your license, please fill in the required fields. Click Next to view the contents of the license registration e-mail and send it to us.

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Clicking Finish on the last screen will complete the Advance/NeuralMD installation.

Then run the Advance/NanoLabo Tool installer.

Follow the on-screen instructions to set up the installation.

../_images/install_tool.en.png

After the installation, click Finish on the last screen to complete the installation of the Advance/NanoLabo Tool.

For information on how to use the calculation engines (Quantum ESPRESSO and LAMMPS) included with the Advance/NanoLabo Tool, please refer to Calculation Engines included in Nanolabo Tool.

License Configuration

A license file ( neumd.lic ) will be sent within 5 business days after license registration in principle. Copy the file to the license folder of the installation location.

At runtime, the environment variable ADVANCED_LICENSE_FILE must be set to the path of the license file. If you have already used another product of ours, the value of the environment variable may already be set, in which case, add the path while separating each path with semicolons.

Example of installing in the default location
set ADVANCED_LICENSE_FILE=%ADVANCED_LICENSE_FILE%;C:\Program Files\AdvanceSoft\NeuralMD\license\neumd.lic

A valid license is required to use the functions to train neural networks (sannp --train, sannp --train-charge, sannp --classical). No license is required for the other functions and for running Quantum ESPRESSO and LAMMPS. The slhmc (the self-learning hybrid Monte Carlo method executable) does not require a license to run by itself, but does require a license to call the sannp to train a neural network.

Update/Upgrade

  • When upgrading from the trial version to the full version, another installation is not required. Only the license file needs to be replaced.

  • When updating to a new version, it is possible to perform an overwrite install. However, uninstalling the previous version or changing the installation location beforehand is recommended.

Uninstallation

Launch the uninstaller in one of the following ways.

  • Right click on the Start button and open “Apps and Features”. Click on Advance/NeuralMD in the list and click the Uninstall button.

  • Open “Control Panel” in “Windows System Tools” from the Start menu. Open “Uninstall a Program” (or “Programs and Features” if the icon is displayed) and double-click Advance/NeuralMD in the list.

  • Launch Change NeuralMD Installation.exe in the _NeuralMD_installation folder of the installation location.

Follow the on-screen instructions to uninstall the software.

After uninstalling Advance/NeuralMD, uninstall Advance/NanoLabo Tool in the same manner.

Note

During uninstallation, the license file in the installation location will not be deleted but remain. In addition, the installation log file may also remain. In such cases, please delete the files manually.