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Quantum Espresso je preveden s Intel 2019 i MVAPICH2 2.2 i parametrima:

Code Block
export LIBMPI=-lmpichmodule load mpi/mvapich2-intel-2.2-x86_64

export CC=icc
export CXX=icc
export FC=ifort
export MPIF90=mpif90
export FCFLAGS='-I/opt/intel/mkl/include/intel64/ilp64 -I/opt/intel/mkl/include -I/opt/intel/mkl/I${MKLROOT}/include/intel64/ilp64 -I${MKLROOT}/include -I${MKLROOT}/include/fftw'
export CPPFLAGS='-I${MKLROOT}/include/intel64/ilp64 -I${MKLROOT}/include -I${MKLROOT}/include/fftw'
export CFLAGS='-I/opt/intel/mkl/I${MKLROOT}/include/intel64/ilp64 -I/opt/intel/mklI${MKLROOT}/include -I/opt/intel/mkl/I${MKLROOT}/include/fftw'
export FFLAGS='-I/opt/intel/mklI${MKLROOT}/include/intel64/ilp64 -I/opt/intel/mklI${MKLROOT}/include -I/opt/intel/mklI${MKLROOT}/include/fftw'

export LIBMPI=-lmpich
export MPI_LIBS='-L/usr/lib64/mvapich2-intel-2.2/lib -lmpich'

export BLAS_LIBS='-L/opt/intel/mklL${MKLROOT}/lib/intel64 -lmkl_intelscalapack_ilp64lp64 -lmkl_sequential -lmklcdft_core -lmkl_blacs_intelmpi_ilp64 -lpthread -lm -ldl'
export LAPACK_LIBS='/opt/intel/mkl/lib/intel64/libmkl_blas95_ilp64.a /opt/intel/mkl/lib/intel64/libmkl_lapack95_ilp64.a -L/opt/intel/mkl/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_ilp64lp64 -lpthread -lm -ldl'
export FFTLAPACK_LIBS='/opt/intel/mkl/lib/intel64/libmkl_blas95_ilp64.a /opt/intel/mkl/lib/intel64/libmkl_lapack95_ilp64.a -L/opt/intel/mkl/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lpthread -lm -ldl'$BLAS_LIBS
export FFT_LIBS=$BLAS_LIBS
export SCALAPACK_LIBS='/opt/intel/mkl/lib/intel64/libmkl_blas95_ilp64.a /opt/intel/mkl/lib/intel64/libmkl_lapack95_ilp64.a -L/opt/intel/mkl/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lpthread -lm -ldl'$BLAS_LIBS

make veryclean
./configure --enable-parallel --with-scalapack=intel --prefix=$HOME/apps/qe-6.6/mvapich-2.2/

Dostupne verzije su:

VerzijaModul
5.4.0quantum-espresso/5.4.0
6.3

quantum-espresso/6.3

6.6quantum-espresso/6.6

Primjer korištenja:

Code Block
module load quantum-espresso/6.3
mpirun_rsh -np $NSLOTS -hostfile $TMPDIR/machines MV2_ENABLE_AFFINITY=0 $QE_DIR/bin/pw.x ...

...