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Prerequisites/Before you begin
Proof of a licence license is required before being granted access to VASP.
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The email addresses for the accounts must match the em[Dev]VASPail email addresses that are used on the VASP licensing portal.
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Generally, up to 6 users can be on a single licence. Note that licences licenses are restricted to particular versions of VASP.
Note
If you haven't explcitly requested access to VASP, then, when you try to do anything VASP-related,
including just copying-and-pasting the example scripts on this page, you may see the following
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slurmstepd: error: execve(): vasp_std: No such file or directory
slurmstepd: error: execve(): vasp_std: No such file or directory” |
so, before contacting Pawsey to say that "VASP isn't working", check that you have,
or your PI, on your behallf, has, requested that you be added into the VASP groups.
Using VASP on Setonix
VASP is installed for the GNU programming environment on Setonix.
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| language | bash |
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| theme | Emacs |
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| title | Listing 1. VASP example script |
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| #!/bin/bash -l
#SBATCH --job-name=something
#SBATCH --ntasks=128
#SBATCH --ntasks-per-node=128
#SBATCH --cpus-per-task=1
#SBATCH --partition=work
#SBATCH --exclusive
#SBATCH --account=[your-account]
#SBATCH --time=02:00:00
#SBATCH --nodes=1
module load vasp/5.4.4
ulimit -s unlimited
srun -N 1 -c 1 -n 128 vasp_std > vasp.log |
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| language | bash |
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| theme | DJango |
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| title | Terminal 1. Install VASP with VASPsol using Spack |
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| $ ls
vasp.5.4.4.pl2.tgz
$ module load spack/0.19.0<VERSION>
Note: when this module is unloaded, the shell environment will NOT revert to its original state, and retain
some Spack settings. If you need the original shell environment, start a new shell session instead.
$ spack install vasp@5.4.4.pl2 +scalapack +vaspsol +vtst
==> Installing vasp-5.4.4.pl2-7p4vkc6ncmxw7ceochhxbqla36fvecfe
==> No binary for vasp-5.4.4.pl2-7p4vkc6ncmxw7ceochhxbqla36fvecfe found: installing from source
[..]
==> vasp: Successfully installed vasp-5.4.4.pl2-7p4vkc6ncmxw7ceochhxbqla36fvecfe
Fetch: 1.49s. Build: 20m 50.73s. Total: 20m 52.22s.
==> vasp: Successfully installed vasp-5.4.4.pl2-7p4vkc6ncmxw7ceochhxbqla36fvecfe
Fetch: 9.56s. Build: 12m 28.45s. Total: 12m 38.01s.
[+] /software/projects/your_project/your_username/setonix/2023.08/software/linux-sles15-zen3/gcc-12.2.0/vasp-5.4.4.pl2-7p4vkc6ncmxw7ceochhxbqla36fvecfe
$ spack module lmod refresh -y vasp
==> Regenerating lmod module files |
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- vasp@5.4.4 +scalapack +vaspsol +vtst
- vasp@5.4.4.pl2 pl2 +scalapack +vaspsol +vtst
- vasp@6.2.1 +scalapack +vaspsol
- vasp@6.3.0 +scalapack +vaspsol
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