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Once you have your Cades account you're naturally going to want to use Vasp.
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We have a prebuilt version of 5.4.1. To use it
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```shell_session
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bash$ module load env/cades-cnms
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bash$ module load vasp
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```
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Look at the example pbs_scripts in
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```shell_session
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bash$ ls /software/user_tools/current/cades-cnms/pbs_samples
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```
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Note if you are batching jobs you need to look at the example for that. It does not work like at NERSC
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for example you have 256 cores allocated
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to run two separate batch jobs
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```shell_session
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bash$ mpirun -n 128 -x OMP_NUM_THREADS=1 --mca btl self,sm,openib --map-by slot:SPAN --bind-to core
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--mca btl_openib_receive_queues S,9216,256,128,32:S,65536,256,128,32 --mca orte_base_help_aggregate 0 $VASP 2>&1 >vasp.out :
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-wdir ../NiO100_H20_2 -n 128 $VASP 2>&1 >vasp.out
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```
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up to the : it is just as you would always do an mpirun, after the colon(s) list the options specific to the next program and its invocation. |
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\ No newline at end of file |