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Offline paramjot

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Regarding adding remote machine
« on: February 1, 2021, 17:57 »
Hi,
I want to use  cluster to running the job vis remote SLURM but i do not know what to fill in the following to section
ATK executable path and mpiexec executable in the attached pic

The page which describes it seems outdated (http://docs.quantumatk.com/tutorials/job_manager_remote/job_manager_remote.html)

Can anyonr please help regarding this
« Last Edit: February 1, 2021, 19:55 by paramjot »
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Offline Jess Wellendorff

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Re: Regarding adding remote machine
« Reply #1 on: February 2, 2021, 10:25 »
The page is only slightly outdated. In the Environment tab, you need to provide info on how to run QuantumATK on your cluster:
(1) which directory to run simulations in (on the cluster) ?
(2) path to atkpython on the cluster.
(3) path to mpiexec on the cluster (use the one shipped with QATK installation on the cluster).
(4) In "Export statements", provide info on which license server to use: SNPSLMD_LICENSE_FILE="[port]@[host]", exactly like required when submitting jobs manually on your cluster.

If you are in doubt about these details, I suggest you contact your IT admin.

Regards,
Jess
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