howto:schrodinger
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howto:schrodinger [2026/07/21 11:41] cmukhanu |
howto:schrodinger [2026/07/21 13:31] (current) cmukhanu |
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| 196.24.44.123 mslogin.chpc.ac.za mslogin | 196.24.44.123 mslogin.chpc.ac.za mslogin | ||
| + | The current Schrödinger installation differs slightly from the **original guide**. Please also refer to the **document below** in addition to the **original installation instructions**. | ||
| + | |||
| + | {{ : | ||
| + | |||
| + | **Configure Passwordless SSH for Schrödinger Job Control** | ||
| + | |||
| + | Important: Before submitting Schrödinger jobs using the qschrodinger_* scripts, ensure that passwordless SSH is configured for internal communication between the login and compute nodes. This is required by Schrödinger Job Control for launching and managing jobs. | ||
| + | |||
| + | **Setting up Internal ssh key** | ||
| + | |||
| + | 1.Navigate to your SSH directory: | ||
| + | cd ~/.ssh | ||
| + | |||
| + | 2.List the contents to verify your SSH keys: | ||
| + | ls -l | ||
| + | |||
| + | 3.If you see the cluster-generated keys (id_hpc_mpi and id_hpc_mpi.pub), | ||
| + | |||
| + | 4.Check whether your public key is already in authorized_keys: | ||
| + | cat authorized_keys | ||
| + | |||
| + | 5.If using the cluster-generated key: | ||
| + | cat id_hpc_mpi.pub | ||
| + | or, if using an ECDSA key: | ||
| + | cat id_ecdsa.pub | ||
| + | |||
| + | 6.If the public key is not already present in authorized_keys, | ||
| + | For the HPC key: | ||
| + | cat id_hpc_mpi.pub >> authorized_keys | ||
| + | or for an ECDSA key: | ||
| + | cat id_ecdsa.pub >> authorized_keys | ||
| + | |||
| + | Important: Always use >> and not >. The >> operator appends the public key to the existing authorized_keys file, whereas > overwrites the file and may remove other authorised keys. | ||
| + | |||
| + | 7.Confirm that the key has been added: | ||
| + | cat authorized_keys | ||
| Line 55: | Line 91: | ||
| * SiteMap | * SiteMap | ||
| * XP Visualizer | * XP Visualizer | ||
| - | |||
| - | **Configure Passwordless SSH for Schrödinger Job Control** | ||
| - | |||
| - | Important: Before submitting Schrödinger jobs using the qschrodinger_* scripts, ensure that passwordless SSH is configured for internal communication between the login and compute nodes. This is required by Schrödinger Job Control for launching and managing jobs. | ||
| - | |||
| - | **Setting up Internal ssh key** | ||
| - | |||
| - | 1.Navigate to your SSH directory: | ||
| - | cd ~/.ssh | ||
| - | |||
| - | 2.List the contents to verify your SSH keys: | ||
| - | ls -l | ||
| - | |||
| - | 3.If you see the cluster-generated keys (id_hpc_mpi and id_hpc_mpi.pub), | ||
| - | |||
| - | 4.Check whether your public key is already in authorized_keys: | ||
| - | cat authorized_keys | ||
| - | |||
| - | 5.If using the cluster-generated key: | ||
| - | cat id_hpc_mpi.pub | ||
| - | or, if using an ECDSA key: | ||
| - | cat id_ecdsa.pub | ||
| - | |||
| - | 6.If the public key is not already present in authorized_keys, | ||
| - | For the HPC key: | ||
| - | cat id_hpc_mpi.pub >> authorized_keys | ||
| - | or for an ECDSA key: | ||
| - | cat id_ecdsa.pub >> authorized_keys | ||
| - | |||
| - | Important: Always use >> and not >. The >> operator appends the public key to the existing authorized_keys file, whereas > overwrites the file and may remove other authorised keys. | ||
| - | |||
| - | 7.Confirm that the key has been added: | ||
| - | cat authorized_keys | ||
| - | |||
| - | |||
/app/dokuwiki/data/attic/howto/schrodinger.1784626894.txt.gz · Last modified: 2026/07/21 11:41 by cmukhanu
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