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fireball_18.02_ambertools_17 [2018/02/15 12:29] jesus |
fireball_18.02_ambertools_17 [2018/03/22 19:21] |
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- | * EXTERN | ||
- | 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 | ||
- | |||
- | |||
- | 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 |