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Sunday, April 10, 2016

Parallel compilation tips of quantum espresso

1. Compile MPI package
  • When there is error about can't find file ("*so*") when try to run "mpirun" command, try "sudo ldconfig" to update shared library.
   OR Install MPI package from (Ubuntu) software center
  • Search MPICH or OpenMPI in software center
  • When using OpenMPI, install "libopenmpi-dev" to get the wrapper parallel compiler (mpicc mpif90).
2. Compile the QE
  • Run ./configure
  • make all

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