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howto:quantum_espresso

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howto:quantum_espresso [2021/05/10 11:55]
alopis 		howto:quantum_espresso [2024/08/12 17:12] (current)
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 ====QUANTUM ESPRESSO job submission==== ====QUANTUM ESPRESSO job submission====
 +Please see this info regarding  [[ howto:quantum_espresso_checkpointing_restarting]] in order to allow your job to continue if it runs out of walltime or fails.
 +
 Execute **qesp_6.3.0** or **qesp_6.4.0** **qesp_6.4.1**  **qesp_6.4.1_gnu** **qesp_6.5_gnu** or **qesp_6.6** on the login node and follow the prompts. Execute **qesp_6.3.0** or **qesp_6.4.0** **qesp_6.4.1**  **qesp_6.4.1_gnu** **qesp_6.5_gnu** or **qesp_6.6** on the login node and follow the prompts.
 +
 +**Note**, please first include this **module load** - even better if your add this line to your .bashrc, then the East Scripts should be visible and available:
 +
 +  module load chpc/easy_scripts
 +
 +
 This script handles PBS setup and submission. This script handles PBS setup and submission.
 Sets up the mpi environment variables allowing you to run over multiple processors and nodes. Sets up the mpi environment variables allowing you to run over multiple processors and nodes.
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