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    • Categoria:

      Simulações de dinâmica molecular DFT e ab initio

    • Descrição:

      Quantum ESPRESSO has evolved into a distribution of independent and inter-operable codes in the spirit of an open-source project. The Quantum ESPRESSO distribution consists of a “historical” core set of components, and a set of plug-ins that perform more advanced tasks, plus a number of third-party packages designed to be inter-operable with the core components. Researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

    • Local:


    • Utilização:

#PBS -m abe
#PBS -M teste@ifi.unicamp.br
#PBS -q par32
#PBS -l nodes=3:ppn=12
#PBS -e s.err
#PBS -o s.out


mpiexec_mpt  -np 32 /home/sw/quantumEspresso/511/install/pw.x

  • Licença:

    GPL 2

  • Compilação:

    FFLAGS_NOOPT   = -O0 -assume byterecl -g -traceback

    # compiler flag needed by some compilers when the main is not fortran
    # Currently used for Yambo

    FFLAGS_NOMAIN   = -nofor_main

    # Linker, linker-specific flags (if any)
    # Typically LD coincides with F90 or MPIF90, LD_LIBS is empty

    LD             = mpif90
    LDFLAGS        = -static-intel  -openmp
    LD_LIBS        =

    # External Libraries (if any) : blas, lapack, fft, MPI

    # If you have nothing better, use the local copy :
    # BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a
    # BLAS_LIBS_SWITCH = internal

    BLAS_LIBS      =   -lmkl_intel_lp64  -lmkl_intel_thread -lmkl_core
    BLAS_LIBS_SWITCH = external

    # If you have nothing better, use the local copy :
    # LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a
    # LAPACK_LIBS_SWITCH = internal
    # For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
    # remember that LAPACK_LIBS precedes BLAS_LIBS in loading order

    LAPACK_LIBS    =
    LAPACK_LIBS_SWITCH = external

    ELPA_LIBS_SWITCH = disabled
    SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_sgimpt_lp64

    # nothing needed here if the the internal copy of FFTW is compiled
    # (needs -D__FFTW in DFLAGS)

    FFT_LIBS       =  -L$MKLROOT/intel64

    # For parallel execution, the correct path to MPI libraries must
    # be specified in MPI_LIBS (except for IBM if you use mpxlf)

    MPI_LIBS       =

    # IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS

    MASS_LIBS      =

    # ar command and flags – for most architectures: AR = ar, ARFLAGS = ruv

    AR             = ar
    ARFLAGS        = ruv

    # ranlib command. If ranlib is not needed (it isn’t in most cases) use
    # RANLIB = echo

    RANLIB         = ranlib

    # all internal and external libraries – do not modify

    FLIB_TARGETS   = all

    LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a

    # wget or curl – useful to download from network
    WGET = wget -O


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