Quantum Espresso je preveden s Intel 2019 i MVAPICH2 2.2 i parametrima:
module load mpi/mvapich2-intel-2.2-x86_64
export CC=icc
export CXX=icc
export FC=ifort
export MPIF90=mpif90
export FCFLAGS='-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${MKLROOT}/include/intel64/ilp64 -I${MKLROOT}/include -I${MKLROOT}/include/fftw'
export FFLAGS='-I${MKLROOT}/include/intel64/ilp64 -I${MKLROOT}/include -I${MKLROOT}/include/fftw'
export LIBMPI=-lmpich
export MPI_LIBS='-L/usr/lib64/mvapich2-intel-2.2/lib -lmpich'
export BLAS_LIBS='-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_cdft_core -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl'
export LAPACK_LIBS=$BLAS_LIBS
export FFT_LIBS=$BLAS_LIBS
export SCALAPACK_LIBS=$BLAS_LIBS
make veryclean
./configure --enable-parallel --with-scalapack=intel --prefix=$HOME/apps/qe-6.6/mvapich-2.2/
Dostupne verzije su:
| Verzija | Modul |
|---|---|
| 5.4.0 | quantum-espresso/5.4.0 |
| 6.3 | quantum-espresso/6.3 |
| 6.6 | quantum-espresso/6.6 |
Primjer korištenja:
module load quantum-espresso/6.3 mpirun_rsh -np $NSLOTS -hostfile $TMPDIR/machines MV2_ENABLE_AFFINITY=0 $QE_DIR/bin/pw.x ...