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fireball_18.02_ambertools_17 [2018/02/15 12:28] jesus |
fireball_18.02_ambertools_17 [2018/02/15 12:33] 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 | ||
+ | * PARALLEL = MPI | ||
+ | * METHOD = SCALAPACK | ||
- | MACHINE = your options | ||
- | |||
- | PARALLEL = MPI | ||
- | |||
- | METHOD = SCALAPACK | ||
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./configure -intelmpi intel | ./configure -intelmpi intel | ||
make | make | ||
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+ | ===== Run an Example ===== | ||
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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 | ||
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