(Quasi) Minimal Script for running sweeping inputs
The following script in Python runs the inputs that are created by this script. The symbol # means comment.
from lxml import etree as ET import os import subprocess as sp p=[] # Definition of the variable to execute processes for rgkm in [6.00, 6.25, 6.50, 6.75, 7.00, 7.25, 7.50, 7.75, 8.00, 8.25, 8.50, 8.75, 9.00]: for ngk in range(3, 21): os.chdir("ngridk_"+str(ngk)+"-rgkmax_"+str(rgkm)) # Enter directories for sweeping out=open('stdout','w') # Opening the files to store the standard output and error messages err=open('stderr','w') # Print the values of the input parameters ngridk and rgkmax to files, to read and plot them later: output_obj = open('ngridk',"w") print >>output_obj, ngk output_obj.close() output_obj = open('rgkmax',"w") print >>output_obj, rgkm output_obj.close() print "\n Now running Exciting in directory"+os.getcwd() # Run exciting in serial: p.append(sp.Popen([os.environ["EXCITINGROOT"]+'/bin/excitingser'], stdout=out, \ stderr=err )) # Run exciting in parallel, in 4 cores: #p.append(sp.Popen(['mpiexec', '-n','4 ', os.environ["EXCITINGROOT"]+'/bin/excitingmpi'], # stdout=out, \ # stderr=err # )) err.close() # Closing the files for standard error and output out.close() p[-1].wait() # This makes that the executions of exciting in the loop are not run simultaneously, but # starting after one another. To make their execution simultaneous, just comment this line # Remove the files occupying much space (to avoid storage problems) (DO IT ONLY WITH wait ACTIVATED) pathname = os.path.abspath(os.path.join("./", "STATE.OUT")) os.remove(pathname) pathname = os.path.abspath(os.path.join("./", "EVECFV.OUT")) os.remove(pathname) os.chdir('..') # Move back to the previous directory (like $ cd ..) print "\n"
As can be viewed above, either the line to run Exciting in serial or the one to run exciting in parallel must be commented.
Be sure that the loops in rgkm and in ngk are identical in the script above and in the script for generating inputs.
Once all the calculations are run, the results can be collected to a file with the following bash script:
#!/bin/bash
#
###########################################################################
#
# This bash script reads the files containing the input parameters of the
# sweeping (in this case ngridk and rgkmax), and also the corresponding output
# (i.e., the energy of the system calculated by Exciting, which is taken from
# the file ENERGYTOT.OUT), and writes it in the file sweeping.out
#_______________________________________________________________________________
#
#!/bin/bash
FILEOUT="./sweeping.out"
# Opening file descriptors # 3 for reading and writing
# i.e. ./sweeping_Ag.out
exec 3<>$FILEOUT
# Write to file
for ngk in {3..20};
do
for rgkm in 6.0 6.25 6.5 6.75 7.0 7.25 7.5 7.75 8.0 8.25 8.5 8.75 9.0;
do
cd "ngridk_"$ngk"-rgkmax_"$rgkm
cell1=`awk '{print $1}' FS=" " ./ngridk`
cell2=`awk '{print $1}' FS=" " ./rgkmax`
cell3=`awk '{print $1}' FS=" " ./TOTENERGY.OUT | tail -n1`
echo $cell1 $cell2 $cell3 >&3
cd ..
done
done
# close fd # 3
exec 3>&-
