Frequently Asked Questions

License, Activation, and Authentication Errors

Q1: Can I transfer the license to another machine?

A1: For Windows → Windows, the transfer can be completed solely by the user using a migration tool. Please contact us if you request the tool. For other operating systems, the license will be reissued for a fee.

Q2: An error occurs on the ACC or EMS screen during manual license activation.

A2:

  • To successfully generate a C2V file, a license manager installed with administrator privileges is required. Please run the NanoLabo installer or the standalone license manager installer with administrator privileges to install it, and confirm that the ACC screen (http://localhost:1947) can be displayed.

  • Some parts of the operation screen may be confusing, so please follow the steps while checking the screenshots in License Setup and Update. Please pay particular attention to the following.

    • When logging in to EMS, please confirm that you have entered the correct Product Key in the “Product Key ID” field in the center.

    • On the EMS Products screen, please click “Activate Offline” (not “Online”).

Q3: What is a floating license? / What configuration is required to use a floating license?

A3:

  • The license is not limited to use on a single specific machine, but can be used alternately by multiple client machines within the same network within the contracted number of licenses. →License Setup and Update

  • Installing NanoLabo with administrator privileges installs the license manager, and after activation, it functions as a license server as is. On the client side, simply install and launch NanoLabo.

  • Machines within the LAN normally automatically search for and reference the license server. If the search fails and you need to specify the license server manually, create a file named “hasp_32462.ini” in “%LocalAppData%\SafeNet Sentinel\Sentinel LDK” (for Windows) or “.hasplm” under the home directory (for Linux), and write “serveraddr = (Server’s IP address or hostname)”. Please also pay attention to security settings such as firewalls so that the client can access port 1947 of the license server. →Floating license

Q4: I want to use a floating license, but an error occurs even when I enter the product key on the client side.

A4:

  • Activation is not required on the client side. If activation has been performed on the license server, that product key becomes used. Normally, the client automatically searches for and uses the license server.

  • If a license error occurs on the client side (prompting for activation), the client may not be accessing the license server correctly. To check via command, run Test-NetConnection -ComputerName (Server's IP address or hostname) -Port 1947 in PowerShell for Windows, or nc -vz (Server's IP address or hostname) 1947 in the terminal for Linux. If access fails, please check the firewall and other settings. →Floating license

Calculation Settings, Server, and Job Execution Errors

Q5: GNN force field / TB3 (ThreeBodyTB) calculations terminate with an error immediately upon execution.

A5: GNN force fields are executed using packages within the Python environment, and TB3 using packages within the Julia environment. These are not included in the NanoLabo installer and must be installed separately in advance. Please refer to each page (GNNP and TB3) for the installation procedures. Also, MPI parallel execution is not supported, so please run with the number of MPI processes (#Processes) set to “1”.

Q6: Quantum ESPRESSO calculations stop without converging.

A6:

  • Please check your atomic structure and SCF calculation settings, as they may not be physically reasonable.

  • Reducing the Mixing Rate in the SCF settings may help stabilize convergence.

  • You can increase the upper limit with the “Max Steps” slider on the SCF Settings / Optimize Settings screen. If you want to set a value exceeding the upper limit of the slider, you can extend the setting range by right-clicking the slider and selecting “Extend the domain”.

Q7: Immediately after submitting a job, the message “Calculation was canceled.” is displayed.

A7: If a job terminates immediately without being submitted, there may be an issue with the SSH connection settings or the job management system settings. You can test whether the connection settings are correct on the Test tab of SSH server settings. Also, please check that the Job Manager selection is correct and there are no errors in the Job Script content.

Q8: What should I write in the job script? / The job does not run as intended.

A8: By default, the Job Script contains the minimum necessary content. Since how jobs are executed depends on your cluster or supercomputer environment, please refer to the system manual or sample job scripts if available, and contact your server administrator if you have any questions.

Q9: Do I need to install anything on the server side in advance when submitting a job?

A9: No, it is not necessary. Normally, NanoLabo transfers the executable file when submitting a job, adds it to the PATH, and executes it. As an exception, please note that if there is a PATH specification or a module command in the job script, it will not be added.

Q10: Where can I check the detailed error logs, standard output, and standard error output during calculation execution?

A10: You can check them from the LOG/ERR buttons on the Result screen. The file itself is output in the qe or lammps directory under the project folder with a file name such as “espresso.log.*” or “espresso.err.*”. Also, NanoLabo’s own logs are output in the home directory/.nanolabo/.system as “_logOut.*.txt” or “_logErr.*.txt”.

Q11: Are there any precautions when installing without administrator privileges?

A11:

  • The machine serving as the license server requires administrator privileges for installation. On machines used as floating license clients, non-admin users can install and use it (on macOS, administrator privileges are required even for clients). →Floating license

  • If the path settings to the executable files for each calculation engine are not set correctly by default, open items such as Properties ‣ Quantum ESPRESSO from the upper-left menu on the screen, and set the installed executable file (such as pw.x) in “Path”.

Q12: Is it possible to manually edit and run the automatically generated input files for the calculation engine?

A12: Yes, it is possible. Open Input-file from the lower-left menu on the screen, edit the content, and click the up arrow button to apply the changes. However, please note that some setting items and formats cannot be changed because NanoLabo needs to read the output. →Built-in text editor

Modeling, Features, and Supported Engines

Q13: Is VASP supported?

A13: NanoLabo does not support features to automatically generate VASP input files or execute it as a calculation engine. However, functions to import POSCAR (VASP’s structure file) and export the created model data in POSCAR format are supported.

Q14: I want to perform analysis using charge density data.

A14: NanoLabo does not have a feature to directly perform analysis within the software. Since charge density data can be output in the standard CUBE format, it can be passed to and processed by external analysis tools.

Q15: How do I import existing structure data files?

A15: You can open a file by dragging and dropping it onto the NanoLabo screen if it is in a supported format. Alternatively, you can navigate to the file location from My Computer on the Home tab to open it.

Q16: Are the prompts entered in the Autopilot feature used for AI training?

A16: No, they are not. The content entered by the user is sent to the AI service via our server for processing, but it is never used as training data for large language models (LLMs). Only if the user agrees, it may be used for our product development.

Q17: When using the Autopilot feature, are there any AI usage fees or additional costs separate from the license fee? / Are any additional sign-up processes required?

A17:

  • No, there are none. If you have a NanoLabo license, you can use it as a standard feature at no additional cost. You can access it from the NanoLabo icon at the bottom right of the Modeler screen. →Autopilot

  • Please note that the chatbot from the icon at the upper right of the screen is a separate feature and requires account registration.

Trial, Licensing, and Others

Q18: Is a free trial available for product evaluation?

A18: Yes, it is possible. First, please download and install NanoLabo and NanoLabo Tool on the target machine. Then, please email our support center with your name, affiliation, and a request for a trial. The trial period is one month from the issuance of the license.

Q19: Is it possible to purchase and use the license in countries outside Japan?

A19: Our products may be subject to export controls in some countries. Therefore, when considering a purchase from overseas, you need to inform us of the country name, including when applying for a trial license.

Q20: What is the procedure for using the chatbot?

A20: User registration is required to use the chatbot. If you wish to use it, please provide the email address of your “Google account” or “Microsoft account” used for registration to our support center or sales representative. Click the “Open Chatbot” button at the upper right of the screen, or open the chatbot web page and log in with your registered account.