Quantum Espresso je preveden s Intel 2019 i MVAPICH2 2.2 i parametrima:
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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:
Verzija | Modul |
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5.4.0 | quantum-espresso/5.4.0 |
6.3 | quantum-espresso/6.3 |
6.6 | quantum-espresso/6.6 |
Primjer korištenja:
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module load quantum-espresso/6.3 mpirun_rsh -np $NSLOTS -hostfile $TMPDIR/machines MV2_ENABLE_AFFINITY=0 $QE_DIR/bin/pw.x ... |
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