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--- howto:schrodinger [2026/07/10 11:31]
alopis
+++ howto:schrodinger [2026/07/21 13:31] (current)
cmukhanu
@@ Line 19: / Line 19: @@
 .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**.
+{{ :howto:new-schrodinger-install-guide.pdf |}}
+**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**
+.Navigate to your SSH directory:
+   cd ~/.ssh
+.List the contents to verify your SSH keys:
+   ls -l
+.If you see the cluster-generated keys (id_hpc_mpi and id_hpc_mpi.pub), use those. Otherwise, if you have generated an ECDSA key, use id_ecdsa.pub.
+.Check whether your public key is already in authorized_keys:
+   cat authorized_keys
+.If using the cluster-generated key:
+  cat id_hpc_mpi.pub
+or, if using an ECDSA key:
+  cat id_ecdsa.pub
+.If the public key is not already present in authorized_keys, append it:
+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.
+.Confirm that the key has been added:
+  cat authorized_keys
@@ Line 55: / Line 91: @@
   * SiteMap
   * XP Visualizer
 When using the command line directly on Lengau cluster, in order to see all available Easy Scripts, first include/load this module - even better if your add this line to your .bashrc:

wiki.chpc.ac.za

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