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fireball_18.02_ambertools_17

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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

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/
cd $AMBERHOME
./configure -intelmpi intel
make

Run an Example

cd $FIREBALLHOME/progs/QMMM/thym_qmmm
mpdboot
mpiexec -n 1 -env I_MPI_DEVICE sock $FIREBALLHOME/progsfireball_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
fireball_18.02_ambertools_17.1518694420.txt.gz · Last modified: 2018/02/15 12:33 (external edit)