1 Install

1.1 pass,intel2015

./configure FC=mpiifort   FCFLAGS="-O2 -openmp"  FCFLAGS="-O2 -openmp" -with-ext-linalg="-mkl=parallel"

1.2 pass,intel2015+openmpi1.6

./configure FC=mpif90   FCFLAGS="-O2 -openmp"  FCFLAGS="-O2 -openmp" -with-ext-linalg="-mkl=parallel"

1.3 pass,openmpi1.6+ifort11+icc11

./configure FC=mpif90 CC=icc FCFLAGS="-O2 -openmp" --prefix=/home/ywmu/.soft/bigdft/ompi1.6   --enable-minima-hopping  --enable-mpi   -with-ext-linalg="-mkl=parallel"

1.4 pass,openmpi1.6+ifort11+icc11

   export MKL_PATH=$MKLROOT/lib/em64t
 ./configure FC=mpif90 CC=icc CXX=icpc F77=mpif90 FCFLAGS=-O2 -FR -openmp  CCFLAGS=-O2 -openmp  --enable-minima-hopping --prefix=/home/ywmu/.soft/bigdft/ompi --enable-mpi --with-mpi-prefix=/home/ywmu/.soft/openmpi_1.6     --with-ext-linalg="-lmkl_solver_lp64_sequential -Wl,--start-group $MKL_PATH/libmkl_scalapack_lp64.a  $MKL_PATH/libmkl_intel_lp64.a $MKL_PATH/libmkl_intel_thread.a  $MKL_PATH/libmkl_core.a  $MKL_PATH/libmkl_blacs_lp64.a  -Wl,--end-group -liomp5 -lpthread -limf  -lm"

1.5 pass,openmpi4.0+intel2015

yum install python ./configure FC=mpifort CC=icc CXX=icpc F77=mpifort FCFLAGS=‘-O2 -FR -openmp’ CCFLAGS=‘-O2 -openmp’ –prefix=‘/home/ywmu/.soft/bigdft’ –enable-mpi -with-ext-linalg=‘-mkl=parallel’