Qbox List

Posted: **Thu Sep 03, 2020 11:10 pm**

The following procedure can be followed to build Qbox on a CentOS8 platform with the Intel compiler and MKL library, using OpenMPI:
Install the Xerces-C and uuid libraries (as root)

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# yum install xerces-c xerces-c-devel libuuid libuuid-devel

Define the PATH to include the Intel compiler and libraries:

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# . /opt/intel/bin/compilervars.sh intel64

Add the OpenMPI libs to the PATH:

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$ export MPIHOME=/opt/openmpi
$ export PATH=$MPIHOME/bin:$PATH
$ export LD_LIBRARY_PATH=$MPIHOME/lib:$LD_LIBRARY_PATH

The scalapack-2.1.0 library compiled with Intel compilers is available in $(HOME)/software/scalapack/scalapack-2.1.0.
Use the following Makefile include:

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#-------------------------------------------------------------------------------
#
#  CentOS8
#
#-------------------------------------------------------------------------------
 PLT=x86_64
#-------------------------------------------------------------------------------
 PLTOBJECTS = readTSC.o
 INCLUDE = -I$(MKLROOT)/include

 CXX=mpicxx
 LD=mpicxx

 PLTFLAGS += -DIA32 -D_LARGEFILE_SOURCE \
             -D_FILE_OFFSET_BITS=64 -DUSE_MPI -DSCALAPACK -DADD_ \
             -DAPP_NO_THREADS -DXML_USE_NO_THREADS -DUSE_XERCES -DUSE_UUID

# FFT must be FFTW2, FFTW3, ESSL or NOLIB
  FFT=FFTW3

ifeq ($(FFT),FFTW2)
 PLTFLAGS += -DUSE_FFTW2
 #PLTFLAGS += -DFFTWMEASURE
 FFTWDIR=/share/apps/fftw/fftw-2.1.5/fftw
 FFTWINCLUDEDIR=$(FFTWDIR)
 FFTWLIBDIR=$(FFTWDIR)/.libs
 INCLUDE += -I$(FFTWINCLUDEDIR)
 LIBPATH += -L$(FFTWLIBDIR)
 LIBS += -lfftw
endif

ifeq ($(FFT),FFTW3)
 PLTFLAGS += -DUSE_FFTW3
 PLTFLAGS += -DFFTW3_2D
 PLTFLAGS += -DUSE_FFTW3_THREADS
 PLTFLAGS += -DFFTWMEASURE
#PLTFLAGS += -DUSE_GATHER_SCATTER
#PLTFLAGS += -DFFTW_TRANSPOSE
endif

ifeq ($(FFT),ESSL)
$(error ESSL library not available)
endif

ifeq ($(FFT),NOLIB)
 PLTFLAGS += -DFFT_NOLIB
endif

 CXXFLAGS= -g -mkl=parallel -qopenmp -O3 -D$(PLT) $(INCLUDE) $(PLTFLAGS) $(DFLAGS)

 LIBPATH += -L$(HOME)/software/scalapack/scalapack-2.1.0 \
            -L$(MKLROOT)/lib/intel64

 LIBS +=  -lscalapack -lpthread -lm -ldl \
          -lifcore \
          -luuid -lxerces-c

 LDFLAGS = -mkl=parallel $(LIBPATH) $(LIBS)
#-------------------------------------------------------------------------------

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CentOS8 build

CentOS8 build