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quantum_espresso [2020/12/30 21:09]
root 		quantum_espresso [2020/12/30 21:10]
root
Line 119: Line 119:
 <code> <code>
 OMP="--enable-openmp" OMP="--enable-openmp"
 +VERSION=6.6
 ./install/configure MPIF90=mpiifort F90=ifort F77=ifort FC=ifort CC=icc \ ./install/configure MPIF90=mpiifort F90=ifort F77=ifort FC=ifort CC=icc \
 SCALAPACK_LIBS="-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64" \ SCALAPACK_LIBS="-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64" \
Line 128: Line 129:
 CFLAGS="-O3 -xHOST -D__INTEL -D__GNUC__ -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK" \ CFLAGS="-O3 -xHOST -D__INTEL -D__GNUC__ -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK" \
 --with-hdf5=/share/apps/hdf5/1.10.5/intel/impi -with-scalapack=intel \ --with-hdf5=/share/apps/hdf5/1.10.5/intel/impi -with-scalapack=intel \
---enable-parallel $OMP --prefix=/share/apps/espresso/espresso-6.6-intel-impi-mkl-trestles+--enable-parallel $OMP --prefix=/share/apps/espresso/espresso-$VERSION-intel-impi-mkl-trestles
 </code> </code>
  
  
quantum_espresso.txt ยท Last modified: 2022/07/01 20:57 by root

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