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howto:quantum_espresso

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howto:quantum_espresso [2015/12/09 13:47]
kgovender 		howto:quantum_espresso [2024/08/12 17:12] (current)
alopis
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-====Easy QUANTUM ESPRESSO 5.2.1 PBS creation and submission==== +====QUANTUM ESPRESSO job submission==== 
-Execute **qesp_gcc** or **qesp_intel** on login node and follow the prompts.+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. 
 + 
 +**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.
 Should you wish to run something other than PW or CP simulations generate the script and type n when it comes time to submit. You can then edit the generated script to run which ever Quantum Espresso code you wish to use and then submit your job. Should you wish to run something other than PW or CP simulations generate the script and type n when it comes time to submit. You can then edit the generated script to run which ever Quantum Espresso code you wish to use and then submit your job.
-                   +Examples of input required to get script to work are provided below. 
                    EXAMPLE1                    EXAMPLE1
-  Enter input file (with .in extension) +   Enter project name/shortname 
-  test.in +   CHEM0100 
-  Enter number of nodes on which to run job +   Enter input file (with .in extension) 
-  1 +   test.in 
-  Enter number of processors per node +   What do you wish to run PW or CP 
-  12 +   PW 
-  Enter total walltime (hour:minute:second) +   Enter number of nodes on which to run job 
-  2:00:00 +   1 
-  Enter name of queue on which to run job +   Enter total walltime (hour:minute) 
-  workq +   2:00 
-  Is this a pw (Plane wave) or cp (Car–Parrinello) simulation? +   Enter email address 
-  pw +   testing@gmail.com 
-  Generated pbs file for test +   Generated pbs file for test 
-  Do you wish to submit job to cluster (y/n) +   Do you wish to submit job to cluster (y/n) 
-  y +   y 
-  + 
     EXAMPLE2 [PLEASE TAKE NOTE OF EMPTY SPACES]     EXAMPLE2 [PLEASE TAKE NOTE OF EMPTY SPACES]
-  Enter input file (with .in extension) +   Enter project name/shortname 
-  test.in +   CHEM0100 
-  Enter number of nodes on which to run job +   Enter input file (with .in extension) 
-   +   test.in 
-  Enter number of processors per node +   What do you wish to run PW or CP 
-   +    
-  Enter total walltime (hour:minute:second) +   Enter number of nodes on which to run job 
-   +    
-  Enter name of queue on which to run job +   Enter total walltime (hour:minute) 
-   +    
-  Is this a pw (Plane wave) or cp (Car–Parrinello) simulation? +   Enter email address 
-   +   testing@gmail.com 
-  Generated pbs file for test +   Generated pbs file for test 
-  Do you wish to submit job to cluster (y/n) +   Do you wish to submit job to cluster (y/n) 
-  y+   y
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