Difference between revisions of "Mod:Hunt Research Group/orca6 hpc"

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*Test
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*ORCA 6.0 is installed on Raapoi and can be used with a slurm submission script. Below is a sample SLURM submission script to submit an ORCA job on Raapoi HPC quickest partition. The name of the calculation is CH3I_opt.inp in this case.The username here is 'hashmi' that should be replaced with your own username.
  
 
<pre>
 
<pre>
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sudo port search --name --line --glob '*cmake*'
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#!/bin/bash
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sudo port install cmake
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#Header for Slurm following
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sudo port search --name --line --glob '*gromacs*'
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#SBATCH --job-name=CH3I_opt
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sudo port install gromacs
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#SBATCH --ntasks=8
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#SBATCH --nodes=1
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#SBATCH --time=05:00:00
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#SBATCH --mem=8G
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#SBATCH --kill-on-invalid-dep=yes
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#SBATCH --partition=quicktest
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#---- begin ORCA6 specific part ----
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mkdir -p /nfs/scratch/hashmi/$SLURM_JOBID
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cd /nfs/scratch/hashmi/$SLURM_JOBID
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</pre>
 
</pre>

Revision as of 23:46, 9 October 2024

  • ORCA 6.0 is installed on Raapoi and can be used with a slurm submission script. Below is a sample SLURM submission script to submit an ORCA job on Raapoi HPC quickest partition. The name of the calculation is CH3I_opt.inp in this case.The username here is 'hashmi' that should be replaced with your own username.
#!/bin/bash
#Header for Slurm following
#SBATCH --job-name=CH3I_opt
#SBATCH --ntasks=8
#SBATCH --nodes=1
#SBATCH --time=05:00:00
#SBATCH --mem=8G
#SBATCH --kill-on-invalid-dep=yes
#SBATCH --partition=quicktest

#---- begin ORCA6 specific part ----
mkdir -p /nfs/scratch/hashmi/$SLURM_JOBID
cd /nfs/scratch/hashmi/$SLURM_JOBID
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