Qbox build on the BNL CFN nano cluster

[fgygi]

Qbox was built on the nano cluster at the Center for Functional Nanomaterials (CFN) of Brookhaven National Laboratory.

The modules used are:
# 1) /intel/11.1.069 3) /impi/4.1.0.024
# 2) /intel_mkl/10.2.4.032

The following Makefile include was used to build Qbox:

Code: Select all

#-------------------------------------------------------------------------------
#
#  nano.bnl.gov
#
#  required modules: intel intel_mkl impi
#  1) /intel/11.1.069         3) /impi/4.1.0.024
#  2) /intel_mkl/10.2.4.032
#-------------------------------------------------------------------------------
#
 PLT=x86_64
#-------------------------------------------------------------------------------
 FFTWDIR=$(HOME)/software/fftw-2.1.5/fftw
 XERCESCDIR=$(HOME)/software/xerces/xerces-c-src_2_8_0
 PLTOBJECTS = readTSC.o

 CXX=icc
 LD=$(CXX)
 LD=icpc

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

 INCLUDE = -I$(FFTWDIR) -I$(XERCESCDIR)/include \
           -I$(MKLROOT)/include -I$(I_MPI_ROOT)/include64

 CXXFLAGS= -O3 -vec-report1 -D$(PLT) $(INCLUDE) $(PLTFLAGS) $(DFLAGS)

 LIBPATH = -L$(FFTWDIR)/.libs \
           -L$(XERCESCDIR)/lib \
           -L$(I_MPI_ROOT)/lib64

 LIBS =  $(PLIBS) \
         -lmkl_intel_lp64 \
         -lmkl_lapack95_lp64 -lmkl_sequential -lmkl_core \
         -lirc -lifcore -lsvml \
         -lmpi \
         -lfftw -luuid $(XERCESCDIR)/lib/libxerces-c.a -lpthread

# Parallel libraries
 PLIBS = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64

 LDFLAGS = $(LIBPATH) $(LIBS)

#-------------------------------------------------------------------------------

This build is typical of an Intel environment in which the MKL ScaLAPACK/BLACS libraries are used.
It uses the Intel impi MPI library rather than the mvapich2 library.