安装openmx3.9

主要是修改makefile，最后成功安装在南科大C49和C201.

makefile

###################################################################

#                                                                 #

#  Please set a proper CC and LIB for the compilation.            #

#  Examples of CC and LIB on several platforms are shown below.   #

#                                                                 #

###################################################################

MKLROOT = /share/soft/intel/composer_xe_2015.1.133/mkl

#CC = mpicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw

#FC = mpif90 -O3 -xHOST -ip -no-prec-div -qopenmp 

#LIB= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_openmpi_lp64 -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -liomp5 -lpthread -lm -ldl

CC = mpiicc -O3 -xHOST -ip  -qopenmp -I/home/ummar/local/include

FC = mpiifort -O3 -xHOST -ip -qopenmp -I$(MKLROOT)/include/fftw

LIB= -L${MKLROOT}/lib/intel64 -mkl=parallel -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -lgfortran -lmpi -liomp5 -lpthread -lm -ldl -lifcore

#-lmkl_intel_lp64 -lmkl_scalapack_lp64 -lmkl_intel_thread -lmkl_core -lpthread -lifcore -lmpi #-lmpi_f90 -lmpi_f77

感谢Umar的分享和帮助。