====== Magnus cluster ======
===== Info =====
Workload manager - [[https://wiki.storion.ru/linux/slurm|SLURM]]

[[http://cest-cms-wiki.skoltech.ru/doku.php?id=start|Wiki for users]]

===== Run script example =====
===VASP ===
<code>
#!/bin/bash   
#SBATCH -J my_job_LiMnO2 #name of job
#SBATCH -N 1 #number of nodes
#SBATCH -n 16 #number of cores
#SBATCH -o %x.e%j #out file path
#SBATCH -e %x.e%j.err #err file path
#SBATCH --mem-per-cpu=7675 #memory limit
#SBATCH -p AMG-medium #type of schedule: AMG (24 h limit), AMG-medium (72 h), AMG-long (336 h)


module load Compiler/Intel/17u8 module load Q-Ch/VASP/5.4.4_OPT ScriptLang/python/3.6i_2018u3
ulimit -s unlimited

# cd /home/user/project_folder # provide the folder if the script is submitted not from project folder

mpirun vasp_std >log

</code>


===VASP with Occupation Matrix Control===
The same as previous. Differs only by another loaded Q-Ch/VASP/5.4.4_OMC module
<code>
#!/bin/bash   
#SBATCH -J my_job_LiMnO2 #name of job
#SBATCH -N 1 #number of nodes
#SBATCH -n 16 #number of cores
#SBATCH -o %x.e%j #out file path
#SBATCH -e %x.e%j.err #err file path
#SBATCH --mem-per-cpu=7675 #memory limit
#SBATCH -p AMG-medium #type of schedule: AMG (24 h limit), AMG-medium (72 h), AMG-long (336 h)


module load Compiler/Intel/17u8 Q-Ch/VASP/5.4.4_OMC ScriptLang/python/3.6i_2018u3 
ulimit -s unlimited

# cd /home/user/project_folder # provide the folder if the script is submitted not from project folder

mpirun vasp_std >log

</code>

=== LAMMPS ===
<code>
#!/bin/bash   
#SBATCH -J meltcool10Kpps # job name, should coincide with input filename
#SBATCH -N 1
#SBATCH -n 8 # number of cores
#SBATCH -o %x.e%j
#SBATCH -e %x.e%j.err
#SBATCH --mem-per-cpu=8gb

export OMP_NUM_THREADS="'${SLURM_CPUS_PER_TASK:-1}'" 
echo 'SLURM_NTASKS' $SLURM_NTASKS$ 

module load  Compiler/Intel/18u4
module load Q-Ch/LAMMPS/20Nov2019/intel/2018u4


mpirun -np ${SLURM_NTASKS} lammps -sf opt -pk omp ${OMP_NUM_THREADS} -in $SLURM_JOB_NAME.lam -log $SLURM_JOB_NAME.out >$SLURM_JOB_NAME.stdout 

</code>

=== Quantum Espresso ===
<code>
#!/bin/bash   
#SBATCH -J JOBNAME # job name
#SBATCH -N 1 # number of nodes
#SBATCH -n 16 # number of cores
#SBATCH -o %x.e%j.out # std output file
#SBATCH -e %x.e%j.err # std error file
#SBATCH --mem-per-cpu=8gb # memory limit

module load Compiler/Intel/19u5 
module load Q-Ch/QE/6.4.1/intel/2019u5

exe = pw.x # any of qe executables

mpirun $exe  < scf.in > scf.out

</code>