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fireball_18.02_ambertools_17 [2018/03/22 19:21]
fireball_18.02_ambertools_17 [2018/03/22 19:21]
jesus
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 +====== Fireball & Amber with EXTERN (mpi) ======
 +
 +
 +  mkdir fireball
 +  cd fireball
 +  export FIREBALLHOME=$(pwd)
 +  git clone https://​github.com/​fireball-QMD/​progs
 +  cd progs
 +
 +change in Makefile:
 +  * MACHINE = your options
 +  * PARALLEL = MPI
 +  * METHOD = SCALAPACK
 +
 +
 +  ​
 +  make server_amber
 +  ​
 +
 +Download AmberTools17.tar from http://​ambermd.org/​
 +
 +  tar -xvf AmberTools17.tar
 +  cd amber16
 +  export AMBERHOME=$(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
 +
 +
  
fireball_18.02_ambertools_17.txt ยท Last modified: 2018/03/22 19:21 (external edit)