#!/bin/tcsh
#SBATCH -J runFLiTsQuick
#SBATCH -N 1
#SBATCH -n 16
#SBATCH --partition=all
#SBATCH --time 12:00:00
#SBATCH --output=runFLiTs.log
#SBATCH --error=runFLiTs.err

###module load intel/2020.4-64

setenv OMP_NUM_THREADS 16
setenv GOMP_STACKSIZE 2G
limit stacksize unlimited
setenv PATH ${PATH}:${HOME}/FLiTs:${HOME}/FLiTs/input:.
setenv FLiTs_input ${HOME}/FLiTs/input

date
eprospec
set incl = `egrep -i "! incl" Parameter.in | awk '{print $1}'`
set mols = ('H2O' 'OH' 'C2H2' 'HCN' 'CO2' 'NH3' 'CH4' 'CO' 'ions' 'H2' 'all' 'SO2')
foreach mol ($mols)
  date
  set infile = $mol'_quick.in'
  cp ${FLiTs_input}/${infile} tmp
  echo 'inc= '${incl} >> tmp
  FLiTs tmp
  if ( -f specFLiTs.out ) then
    flitsspec
    mv specFLiTs.out specFLiTs_${mol}.out
    mv specFLiTs_conv.out specFLiTs_conv_${mol}.out
  endif  
end
rm tmp
date