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安装openmx3.9
主要是修改makefile,最后成功安装在南科大C49和C201.
###################################################################
# #
# 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。
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