====== Fireball & Amber with EXTERN (mpi) ======


  mkdir fireball
  cd fireball
  export FIREBALLHOME=$(pwd)
  git clone https://github.com/fireball-QMD/progs
  cd progs

change in Makefile:
  * MACHINE = your options
  * PARALLEL = MPI
  * METHOD = SCALAPACK


  
  make server_amber
  

Download AmberTools17.tar from http://ambermd.org/

  tar -xvf AmberTools17.tar
  cd amber16
  export AMBERHOME=$(pwd)
  export MKL_HOME=/opt/intel/composerxe-2011.2.137/mkl/
  cd AmberTools/src
  

  cp $FIREBALLHOME/progs/QMMM/qm2/qm2_extern_module.F90 $AMBERHOME/AmberTools/src/sander/
  cp $FIREBALLHOME/progs/QMMM/qm2/qm2_extern_fb_module.F90 $AMBERHOME/AmberTools/src/sander/
  cp $FIREBALLHOME/progs/QMMM/qm2/depend $AMBERHOME/AmberTools/src/sander/
  cp $FIREBALLHOME/progs/QMMM/qm2/Makefile.sander.server $AMBERHOME/AmberTools/src/sander/Makefile
  cd $AMBERHOME
  ./configure -intelmpi intel
  make

====== Run an Example ======


  cd $FIREBALLHOME/progs/QMMM/thym_qmmm
  wget http://fireball.ftmc.uam.es/Fdata_HCNO.tar.gz
  tar -xvf  Fdata_HCNO.tar.gz 
  mpdboot
  mpiexec -n 1 -env I_MPI_DEVICE sock $FIREBALLHOME/progs/fireball_server
  mpiexec -n 1 -env I_MPI_DEVICE sock $AMBERHOME/bin/sander.MPI -O -i amber.in -o outmd -p thym_qmmm.prmtop -c thym_qmmm.inpcrd -x  answer.mdcrd -r answer.rst