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Step-by-step guide to connect to a remote machine using MobaXterm or PuTTY on Windows, including file transfers and running commands (e.g., Quantum ESPRESSO):

Option 1: MobaXterm (Recommended for Integrated Tools)

Step 1: Install MobaXterm

  1. Download the Portable Edition (free) from https://mobaxterm.mobatek.net.
  2. Extract the ZIP file and run MobaXterm.exe.

Step 2: Connect to the Remote Machine

  1. Start a New Session:
    • Click Session → SSH.
    • Enter:
      • Remote host: your_remote_server_ip_or_hostname
      • Username: Your remote server username.
      • Port: 22 (default for SSH).
    • Click OK.
  2. Authenticate:
    • Enter your password when prompted.
    • (Optional) Use SSH keys (see SSH Key Setup below).

Step 3: Transfer Files to/from Remote Machine

  1. Integrated File Browser:
    • After connecting, MobaXterm shows the remote file system on the left pane.
    • Drag-and-drop files between your local Windows system and the remote server.
  2. SCP/SFTP Commands:
    Use the terminal to run: 
    # Upload to remote
scp local_file.txt username@remote_host:/path/to/destination

# Download from remote
scp username@remote_host:/path/to/remote_file.txt .

Option 2: PuTTY (Lightweight SSH Client)

Step 1: Install PuTTY

  1. Download from https://www.putty.org.
  2. Install using the .msi installer (default settings).

Step 2: Connect to the Remote Machine

  1. Configure PuTTY:
    • Open PuTTY.
    • Under Session:
      • Host Name: username@remote_host
      • Port: 22
      • Connection Type: SSH.
    • Save the session for future use (type a name under Saved Sessions → Save).
  2. Authenticate:
    • Click Open and enter your password.

Step 3: Transfer Files with PSCP/WinSCP

  1. Using PSCP (Command Line):
    • Download pscp.exe from PuTTY’s website.
    • Open Command Prompt and run: 
      # Upload to remote
pscp C:\local_file.txt username@remote_host:/remote/path

# Download from remote
pscp username@remote_host:/remote/path/file.txt C:\Downloads
  2. Using WinSCP (GUI):
    • Install WinSCP.
    • Connect via SFTP/SCP and drag files between local/remote systems.

SSH Key Setup (Passwordless Login)

  1. Generate Keys:
    In MobaXterm/PuTTY: 
    ssh-keygen -t rsa   # Save to ~/.ssh/id_rsa (no passphrase if desired)
  2. Copy Public Key to Remote: 
    ssh-copy-id username@remote_host
  3. Test Login: 
    ssh username@remote_host   # Should connect without a password

Troubleshooting

  1. Connection Refused:
    • Verify the remote server’s IP/port and SSH service status (sudo systemctl status sshd).
  2. Permission Denied:
    • Check SSH key permissions: 
      chmod 600 ~/.ssh/id_rsa
  3. File Transfer Errors:
    • Use absolute paths (e.g., /home/username/data instead of ~/data).

Notes

  • MobaXterm Advantages: Built-in SFTP, X11 forwarding for GUIs, and tabbed sessions.
  • PuTTY + WinSCP: Lightweight but requires separate tools for file transfers.
  • Remote QE Execution: Ensure QE is installed on the remote machine and MPI is configured.