Before We Begin!
Users SHOULD start their own gateway by running the gwstart script from the optimus head node, to start their gateway, before preceeding with the next steps. Users will also be able to start their own gateway set up for them from there data directory, by running
These are instructions on how users can submit jobs from the Materals Studio 6.1 windows workbench, to the PACE cluster.
Materials Studio by Accelrys
1. You must use ssh tunnels to our license servers in order to connect Materials Visualizer to an instances of your Materials Studio Gateway on your head node. Ssh to the optimus, prometheus, or other participating head node and use tunnel forwarding. For a command line client this would be
ssh -L 18888:localhost:18888 -L 1715:license.pace.gatech.edu:1715 -L 1720:license.pace.gatech.edu:1720 firstname.lastname@example.org
For a gui client, such as SecureCrt on Windows, modify your session login port forwarding using the examples given below
Right click your optimus, prometheus, or other head node sessions and go to the port forwarding category, and add these port forwarding rules:
3. Make sure your edit your
c:\windows\system32\drivers\etc\host file on your windows client:
4. Launch Materials Studio 6.1 Server Console, and edit your server settings to connect to gateway on your headnode and submit jobs to the appropriate queue
5. Start the Materials Studio Licensing Configure
Choose "For more options, start the License Administrator"
Go to License Administrator -> License Server -> Connections, and right click
Put localhost as the host name and leave port as 1715
If successful, the license connection should come back with a status of "Started"
6. Submit jobs from Materials Studio workbench
Task : Energy
Version : 6.1
Build date : Oct 12 2012
Host : iw-h43-9.pace.gatech.edu
Threads : Parallel 2
Operating system : linux
Task started : Tue Mar 18 20:48:51 2014
---- Energy parameters ----
Forcefield : Universal
van der Waals terms:
---- Current structure ----
Total energy : 13263.949067 kcal/mol
Contributions to total energy (kcal/mol):
Task terminated : Tue Mar 18 20:48:53 2014
Termination status : Normal
7. View results and logs from your job runs through the web portal for your instance of the Materials Studio gateway. You can also change your gateway password through the web portal. Please choose a password that is different from your GTED / email password.