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Running ORCA on Expanse

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Running ORCA on Expanse
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3/21/21 4:07 AM
Hello,

I received a start-up allocation for expanse and have been trying to run geometry optimizations for a research project. I have previous experience from a class I took in my graduate program but we submitted our jobs to the Comet cluster. My teacher provided us with the a bash file template and we used a script that called on ORCA from my teacher's home directory. I tried installing ORCA on Expanse by downloading the tar.xz file from the ORCA forum and transferring the file to my home directory on the Expanse cluster. I then tried to install ORCA on Expanse by using the tar -xf command and received the following:

xz: (stdin): File format not recognized
tar: Child returned status 1
tar: Error is not recoverable: exiting now

I'm not sure if I am using the wrong command, but from my understanding Expanse runs on CentOS, so I don't know why this command wouldn't work.

Has anyone else encountered this error or know how I can install ORCA to run on Expanse?
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RE: Running ORCA on Expanse
Answer
3/22/21 8:21 PM as a reply to Andrew Isho.
HI Andrew-


In general we would need to know a bit more to assist you. What is the full command you ran with the complete filename.

However, I recommend that you submit a help ticket to help@xsede.org and the SDSC staff can help you directly to install ORCA on the system.

Nicole
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