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