howto:cp2k
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howto:cp2k [2015/11/04 12:16] kgovender |
howto:cp2k [2024/08/12 17:15] (current) alopis |
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| - | ====Easy Gaussian PBS creation and submission==== | + | ====CP2K job submission==== |
| - | Execute **qcp2k** on 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 Easy Scripts should be visible and available: |
| - | This script handles PBS setup and submission. | + | |
| - | Sets up the mpi environment variables allowing you to run over multiple processors and nodes. | + | module load chpc/ |
| + | |||
| + | |||
| + | Execute **qcp2k_2.6.2** or **qcp2k_3.0** on login node and follow the prompts.\\ | ||
| + | This script handles PBS setup and submission.\\ | ||
| + | Sets up the mpi environment variables allowing you to run over multiple processors and nodes.\\ | ||
| + | Examples of script execution are provided below. | ||
| EXAMPLE1 | EXAMPLE1 | ||
| + | Enter project name/ | ||
| + | CHEM0100 | ||
| Enter input file (with .inp extension) | Enter input file (with .inp extension) | ||
| test.inp | test.inp | ||
| Enter number of nodes on which to run job | Enter number of nodes on which to run job | ||
| 1 | 1 | ||
| - | | + | Enter total walltime (hour: |
| - | 12 | + | 2:00 |
| - | | + | Enter email address |
| - | 2:00:00 | + | |
| - | Enter name of queue on which to run job | + | |
| - | | + | |
| 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 project name/ | ||
| + | CHEM0100 | ||
| Enter input file (with .inp extension) | Enter input file (with .inp extension) | ||
| test.inp | test.inp | ||
| Enter number of nodes on which to run job | Enter number of nodes on which to run job | ||
| | | ||
| - | | + | Enter total walltime (hour: |
| - | + | ||
| - | | + | |
| - | + | ||
| - | Enter name of queue on which to run job | + | |
| | | ||
| + | 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 | ||
/app/dokuwiki/data/attic/howto/cp2k.1446632195.txt.gz · Last modified: 2021/12/09 16:42 (external edit)
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