Package list votca-xtp / f0f4d062-5d5d-45bc-aa38-021828ccfc7e/main tutorials / GROMACS / Methane / run.sh
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#!/bin/bash

#convienience function to change xml option
changeoption(){
    sed -i "s&<${1}.*>.*</${1}>&<${1}>${2}</${1}>&" $3
}
#convienience function to delete xml option
deleteoption(){
 sed -i "s&<${1}.*>.*</${1}>&&" $2
}

echo $VOTCASHARE

rm state.hdf5
#runs the mapping from MD coordinates to segments and creates .hdf5 file

xtp_map -t MD_FILES/topol.tpr -c MD_FILES/conf.gro -s system.xml -f state.hdf5

# you can explore the created .hdf5 file with e.g. hdf5itebrowser

# output MD and QM mappings into extract.trajectory_md.pdb and extract.trajectory_qm.pdb files
cp $VOTCASHARE/xtp/xml/mapchecker.xml OPTIONFILES/
xtp_run -e mapchecker -o OPTIONFILES/mapchecker.xml -f state.hdf5


#copy neighborlistfile from votca share folder to here

cp $VOTCASHARE/xtp/xml/neighborlist.xml OPTIONFILES/

changeoption constant 0.6 OPTIONFILES/neighborlist.xml

#run neighborlist calculator

xtp_run -e neighborlist -o OPTIONFILES/neighborlist.xml -f state.hdf5 -t 4


# read in reorganisation energies stored in system.xml to state.hdf5

cp $VOTCASHARE/xtp/xml/einternal.xml OPTIONFILES/

xtp_run -e einternal -o OPTIONFILES/einternal.xml -f state.hdf5


#site energies
#we just prepared an optionfile for the mm calculation as changing qmmm.xml for mm is too difficult with bash


cp $VOTCASHARE/xtp/packages/polar.xml OPTIONFILES/

xtp_parallel -e qmmm -o OPTIONFILES/qmmm_mm.xml -f state.hdf5 -j "write"
sed -i "s/AVAILABLE/COMPLETE/g" qmmm_mm_jobs.xml
sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml
sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml
sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml
sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml

xtp_parallel -e qmmm -o OPTIONFILES/qmmm_mm.xml -f state.hdf5 -j "run"

xtp_parallel -e qmmm -o OPTIONFILES/qmmm_mm.xml -f state.hdf5 -j "read"
#running eanalyze

cp $VOTCASHARE/xtp/xml/eanalyze.xml OPTIONFILES/

xtp_run -e eanalyze -o OPTIONFILES/eanalyze.xml -f state.hdf5

#running eqm
#eqm runs qm calculations for each segment in the hdf5 file, it consists of three stages first writing a jobfile, then running the calculations, if necessary 
# on multiple machines and then reading them into the .hdf5 file
echo "Running eQM"

cp $VOTCASHARE/xtp/xml/eqm.xml OPTIONFILES/
cp $VOTCASHARE/xtp/packages/gwbse.xml OPTIONFILES/
cp $VOTCASHARE/xtp/packages/xtpdft.xml OPTIONFILES/
cp $VOTCASHARE/xtp/packages/esp2multipole.xml OPTIONFILES/

changeoption dftpackage OPTIONFILES/xtpdft.xml OPTIONFILES/eqm.xml
changeoption gwbse_options OPTIONFILES/gwbse.xml OPTIONFILES/eqm.xml

changeoption ranges full OPTIONFILES/gwbse.xml

xtp_parallel -e eqm -o OPTIONFILES/eqm.xml -f state.hdf5 -s 0 -j "write"
sed -i "s/AVAILABLE/COMPLETE/g" eqm.jobs
sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' eqm.jobs
sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' eqm.jobs
sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' eqm.jobs

xtp_parallel -e eqm -o OPTIONFILES/eqm.xml -f state.hdf5 -s 0 -j run -c 1 -t 1

#running iqm
#iqm runs qm calculations for each pair in the hdf5 file, it consists of three stages first writing a jobfile, then running the calculations, if necessary 
# on multiple machines and then reading them into the .hdf5 file
echo "Running iQM"

cp $VOTCASHARE/xtp/xml/iqm.xml OPTIONFILES/
cp $VOTCASHARE/xtp/packages/gwbse.xml OPTIONFILES/gwbse_pair.xml
cp $VOTCASHARE/xtp/packages/xtpdft.xml OPTIONFILES/xtpdft_pair.xml
cp $VOTCASHARE/xtp/packages/bsecoupling.xml OPTIONFILES/

changeoption bsecoupling_options OPTIONFILES/bsecoupling.xml OPTIONFILES/iqm.xml
changeoption dftpackage OPTIONFILES/xtpdft_pair.xml OPTIONFILES/iqm.xml
changeoption gwbse_options OPTIONFILES/gwbse_pair.xml OPTIONFILES/iqm.xml
changeoption read_guess 1 OPTIONFILES/xtpdft_pair.xml
changeoption energy 1e-2 OPTIONFILES/xtpdft_pair.xml

changeoption ranges full OPTIONFILES/gwbse_pair.xml

changeoption singlet "Methane:s1" OPTIONFILES/iqm.xml
changeoption triplet "Methane:t1" OPTIONFILES/iqm.xml
changeoption electron "Methane:e1" OPTIONFILES/iqm.xml
changeoption hole "Methane:h1" OPTIONFILES/iqm.xml

changeoption tasks "GW" OPTIONFILES/gwbse_pair.xml

xtp_parallel -e iqm -o OPTIONFILES/iqm.xml -f state.hdf5 -s 0 -j "write"
sed -i "s/AVAILABLE/COMPLETE/g" iqm.jobs
sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' iqm.jobs

xtp_parallel -e iqm -o OPTIONFILES/iqm.xml -f state.hdf5 -s 0 -j run -c 1 -t 1

xtp_parallel -e iqm -o OPTIONFILES/iqm.xml -f state.hdf5 -j "read"

#running iexcitoncl

cp $VOTCASHARE/xtp/xml/iexcitoncl.xml OPTIONFILES
xtp_parallel -e iexcitoncl -o OPTIONFILES/iexcitoncl.xml -f state.hdf5 -j "write"
sed -i "s/AVAILABLE/COMPLETE/g" exciton.jobs
sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' exciton.jobs

xtp_parallel -e iexcitoncl -o OPTIONFILES/iexcitoncl.xml -f state.hdf5 

xtp_parallel -e iexcitoncl -o OPTIONFILES/iexcitoncl.xml -f state.hdf5 -j "read"

#running ianalyze

cp $VOTCASHARE/xtp/xml/ianalyze.xml OPTIONFILES/

xtp_run -e ianalyze -o OPTIONFILES/ianalyze.xml -f state.hdf5

#running qmmm 

cp $VOTCASHARE/xtp/xml/qmmm.xml OPTIONFILES/
cp $VOTCASHARE/xtp/packages/gwbse.xml OPTIONFILES/gwbse_qmmm.xml
cp $VOTCASHARE/xtp/packages/xtpdft.xml OPTIONFILES/xtpdft_qmmm.xml
changeoption options_dft OPTIONFILES/xtpdft_qmmm.xml OPTIONFILES/qmmm.xml
changeoption options_gwbse OPTIONFILES/gwbse_qmmm.xml OPTIONFILES/qmmm.xml
changeoption options_polar OPTIONFILES/polar.xml OPTIONFILES/qmmm.xml
xtp_parallel -e qmmm -o OPTIONFILES/qmmm.xml -f state.hdf5 -j "write"
sed -i "s/AVAILABLE/COMPLETE/g" qmmm_jobs.xml
sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_jobs.xml
sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_jobs.xml
xtp_parallel -e qmmm -o OPTIONFILES/qmmm.xml -f state.hdf5 -j run

# We are not going to read it in
#xtp_parallel -e qmmm -o OPTIONFILES/qmmm.xml -f state.hdf5 -j "read"