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U tablici su navedene dostupne verzije Intel prevodioca i pripadni moduli. Preporuča se korištenje najnovije verzije - Intel 2019.

VerzijaModul
Intel 2019intel/2019
Intel 2018intel/2018
Intel 2017intel/2017

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Code Block
module load mpi/openmpi3-intel-x86_64
mpirun -np $NSLOTS -machinefile $TMPDIR/machines applikacija

Abinit

Abinit je preveden s Intel 2019 i MVAPICH2 2.2 i parametrima:


Code Block
export LIBMPI=-lmpich

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/include/fftw'

export CFLAGS='-I/opt/intel/mkl/include/intel64/ilp64 -I/opt/intel/mkl/include -I/opt/intel/mkl/include/fftw'

export FFLAGS='-I/opt/intel/mkl/include/intel64/ilp64 -I/opt/intel/mkl/include -I/opt/intel/mkl/include/fftw'

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

export BLAS_LIBS='-L/opt/intel/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_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 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lpthread -lm -ldl'

export FFT_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'

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'

./configure --enable-parallel --with-scalapack=intel


Dostupne verzije su:

VerzijaModul
8.8.4abinit/8.8.4

Primjer korištenja:

Code Block
module load abinit/8.8.4
mpirun_rsh -np $NSLOTS -hostfile $TMPDIR/machines abinit -i input_files

Gaussian

Svim zaposlenicima i suradnicima Sveučilišta u Zagrebu dostupan je Gaussian. Na Isabelli su instalirane tri verzije:

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Bitno: nužno je koristiti paralelne okoline *mpisingle.

Gromacs

Quantum Espresso

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

Code Block
export LIBMPI=-lmpich

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/include/fftw'

export CFLAGS='-I/opt/intel/mkl/include/intel64/ilp64 -I/opt/intel/mkl/include -I/opt/intel/mkl/include/fftw'

export FFLAGS='-I/opt/intel/mkl/include/intel64/ilp64 -I/opt/intel/mkl/include -I/opt/intel/mkl/include/fftw'

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

export BLAS_LIBS='-L/opt/intel/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_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 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lpthread -lm -ldl'

export FFT_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'

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'

./configure --enable-parallel --with-scalapack=intel

Dostupne verzije su:

VerzijaModul
5.4.0quantum-espresso/5.4.0
6.3

quantum-espresso/6.3

Primjer korištenja:

Code Block
module load quantum-espresso/6.3
mpirun_rsh -np $NSLOTS -hostfile $TMPDIR/machines pw.x ...