fireball_18.02_ambertools_17
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fireball_18.02_ambertools_17 [2018/02/15 12:33] jesus |
fireball_18.02_ambertools_17 [2018/03/22 19:21] |
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| - | ====== Fireball & Amber with EXTERN (mpi) ====== | ||
| - | |||
| - | |||
| - | mkdir fireball | ||
| - | cd fireball | ||
| - | export FIREBALLHOME=$(pwd) | ||
| - | git clone https://github.com/fireball-QMD/progs | ||
| - | cd progs | ||
| - | |||
| - | change in Makefile: | ||
| - | * MACHINE = your options | ||
| - | * PARALLEL = MPI | ||
| - | * METHOD = SCALAPACK | ||
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| - | |||
| - | | ||
| - | make server_amber | ||
| - | | ||
| - | |||
| - | Download AmberTools17.tar | ||
| - | |||
| - | tar -xvf AmberTools17.tar | ||
| - | cd amber16 | ||
| - | export AMBERHOME=$(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 ===== | ||
| - | |||
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| - | 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 | ||
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fireball_18.02_ambertools_17.txt ยท Last modified: 2018/03/22 19:21 (external edit)
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