Scripting spparks¶

Simple Example¶

• Evaluate temperature effects

  • Grain growth rate

  • Grain size distributions

    #!/bin/bash
    
    STEPS="1 2 3 4 5 6 7 8 9 10 11 12"
    # Temperature is too high for modeling grain growth 
    # Result with T=1.0 shows a significant number of 'single-site' grains
    T=""1.0000""
    # Range of validity for the potts model
    T=""0.050" "0.250" "0.500""
    T=""1.0000""
    let N=1024
    let Q=N*N
    PREFIX=grain_growth
    NP=4
    SPPARKS=spk_flame.gnu
    
    dump(){
    
      dir=$1
      in_file=$2
      out_file=$3
    
      for s in $STEPS; do
        in=$dir/$in_file
        if [ -f $in ]; then 
          out=$dir/$out_file.$s
          com="../dump_clusters.py -i ${in} -o ${out} -s ${s}"
          python $com
        else
          echo Uh oh! FILE "'${in}'" NOT FOUND.
          exit 1
        fi
      done
    }
    
    run_cases(){
      echo cases: $T
    
      for kT in $T; do
    
        dir=N.$N.kT=$kT
        echo running case: $dir
        # delete existing run dir
        if [ -d $dir ]; then 
          rm -rf $dir
        fi
    
        # make new run directory
        mkdir $dir
        inp=$PREFIX.in
        cp $inp $dir/
        cd $dir
    
        # run spparks
        exe="mpiexec -np ${NP} ${SPPARKS}"
        com="-var N ${N} -var Q ${Q} -var kT ${kT}"
        echo RUNNING: $exe $com \< $inp 2>&1 run.log
        # send stdout and stderr to 'run.log'
        ${exe} ${com} < ${inp} >> run.log 2>&1
    
        # run script which computes and write clusters
        dump_file=$PREFIX.dump
        cluster_file=$PREFIX.grains
        dump ./ $dump_file $cluster_file
    
        ## run script converting output files to vti
        spk2vti $dump_file;
    
        # write 'clusters'
        cd ..
      done
    
    }
    
    run_cases