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fireball_18.02_ambertools_17 [2018/02/15 12:28] jesus |
fireball_18.02_ambertools_17 [2018/02/15 12:35] jesus |
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- | * EXTERN | + | ====== Fireball & Amber with EXTERN (mpi) ====== |
mkdir fireball | mkdir fireball | ||
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change in Makefile: | change in Makefile: | ||
- | MACHINE = your options | + | * MACHINE = your options |
- | PARALLEL = MPI | + | * PARALLEL = MPI |
- | METHOD = SCALAPACK | + | * METHOD = SCALAPACK |
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- | Download AmberTools17.tar | + | Download AmberTools17.tar from http://ambermd.org/ |
tar -xvf AmberTools17.tar | tar -xvf AmberTools17.tar | ||
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./configure -intelmpi intel | ./configure -intelmpi intel | ||
make | make | ||
+ | |||
+ | ====== Run an Example ====== | ||
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mpdboot | mpdboot | ||
mpiexec -n 1 -env I_MPI_DEVICE sock $FIREBALLHOME/progsfireball_server | 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 | + | 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 |
- | thym_qmmm.inpcrd -x answer.mdcrd -r answer.rst | + | |
+ |