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exercises:2016_summer_school:geometry_and_cell_optimization

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exercises:2016_summer_school:geometry_and_cell_optimization [2016/08/22 21:12] – created ibethuneexercises:2016_summer_school:geometry_and_cell_optimization [2016/08/22 21:16] – ibethune
Line 4: Line 4:
  
 <code> <code>
-#!/bin/bash +#!/bin/bash --login 
-#+#PBS -N cp2k 
 +#PBS -l select=1 
 +#PBS -l walltime=0:20:0 
 +#PBS -A y14 
 + 
 +cd $PBS_O_WORKDIR 
 +module load cp2k
  
 for ii in 2 4 6 8 10 12 for ii in 2 4 6 8 10 12
 do do
    sed -e "s/MY_SUPERCELL/${ii}/g" template.inp > input_${ii}.inp    sed -e "s/MY_SUPERCELL/${ii}/g" template.inp > input_${ii}.inp
-   cp2k.popt input_${ii}.inp > NaCl_supercell_${ii}.out+   aprun -n 2 cp2k.popt input_${ii}.inp > NaCl_supercell_${ii}.out
 done done
 </code> </code>
Line 175: Line 181:
  
 <code> <code>
-#!/bin/bash +#!/bin/bash --login 
-#+#PBS -N cp2k 
 +#PBS -l select=1 
 +#PBS -l walltime=0:20:0 
 +#PBS -A y14 
 + 
 +cd $PBS_O_WORKDIR 
 +module load cp2k
  
 CUTOFF="280" CUTOFF="280"
Line 187: Line 199:
        
    #this line should changed to point to your cp2k executable    #this line should changed to point to your cp2k executable
-   mpirun -np 2 cp2k.popt input_${ii}.inp > NaCl_${CUTOFF}_${ii}.out+   aprun -n 2 cp2k.popt input_${ii}.inp > NaCl_${CUTOFF}_${ii}.out
 done done
  
exercises/2016_summer_school/geometry_and_cell_optimization.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1