Difference between revisions of "VASP SLURM"

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(Created page with "back to the VASP page Category:SofwareCategory:SLURM = Sample Job Script for Serial Runs = <source lang=bash> #!/bin/bash #SBATCH --job-name=<JOBNAME> #SBAT...")
 
 
(6 intermediate revisions by 2 users not shown)
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[[LAMMPS|back to the VASP page]]
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[[VASP|back to the VASP page]]
[[Category:Sofware]][[Category:SLURM]]
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[[Category:Software]][[Category:Scheduler]]
= Sample Job Script for Serial Runs =
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= Sample Job Script for Parallel Run =
<source lang=bash>
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<pre>
 
#!/bin/bash
 
#!/bin/bash
 
#SBATCH --job-name=<JOBNAME>
 
#SBATCH --job-name=<JOBNAME>
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#SBATCH --mem-per-cpu=2G
 
#SBATCH --mem-per-cpu=2G
 
#SBATCH --time=04:00:00
 
#SBATCH --time=04:00:00
#SBATCH --account=<GROUP>
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#SBATCH --array=<BEGIN-END>
 
 
   
 
   
 
module purge
 
module purge
 
module load intel/2018 openmpi/3.0.0 vasp/5.4.4
 
module load intel/2018 openmpi/3.0.0 vasp/5.4.4
  
run --mpi=pmix vasp_std  
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srun --mpi=pmix vasp_std  
  
</source>
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</pre>

Latest revision as of 14:03, 27 May 2022

back to the VASP page

Sample Job Script for Parallel Run

#!/bin/bash
#SBATCH --job-name=<JOBNAME>
#SBATCH --mail-user=<EMAIL>
#SBATCH --mail-type=ALL
#SBATCH --output <my_job-%j.out>
#SBATCH --error <my_job-%j.err>
#SBATCH --nodes=1
#SBATCH --ntasks=16
#SBATCH --cpus-per-task=1
#SBATCH --ntasks-per-socket=8
#SBATCH --distribution=cyclic:cyclic
#SBATCH --mem-per-cpu=2G
#SBATCH --time=04:00:00

 
module purge
module load intel/2018 openmpi/3.0.0 vasp/5.4.4

srun --mpi=pmix vasp_std