求助数学库分析

wuy069

我编译一个程序Dalton2011,试用了很多编译器,mpi,数学库 ifort+icc,mkl,impi/openmpi; pgi+pgcc一套；gfortran/gcc,openmpi等编译，有些能编译成功，但测试时有很多test没过；在程序官方论坛就见个一个管理员发过这个，用gfortran/gcc编译的openmpi来编译的，但给出的数学库没看懂；用configure配置选数学库时，只能选一个数学库文件，这个数学库文件怎么编译的或者说与这些相连-llapack -lblas -latlas -lpthread。请高手指教下！！！
下面是配置文件Makefile.config：
ARCH        = linux
#
#
CPPFLAGS      = -DVAR_GFORTRAN -DSYS_LINUX -DVAR_MFDS -D'INSTALL_WRKMEM=128000000' -D'INSTALL_MMWORK=128000000' -D_FILE_OFFSET_BITS=64 -DVAR_MPI -DGFORTRAN=432 -DIMPLICIT_NONE -DINSTALL_BASDIR='"/home/jmach/src/dalton-2.0-cam/basis/"'
F77           = mpif90
CC            = mpicc
LOADER        = mpif90
RM            = rm -f
FFLAGS        = -march=x86_64 -O3 -ffast-math -funroll-loops -ftree-vectorize -fno-range-check
SAFEFFLAGS    = -march=x86_64 -O3 -ffast-math -funroll-loops -ftree-vectorize -fno-range-check
CFLAGS        = -march=x86_64 -O3 -ffast-math -funroll-loops -ftree-vectorize -std=c99 -DRESTRICT=restrict -DFUNDERSCORE=1
INCLUDES      = -I../include -I/usr/include
LIBS          = -L/usr/lib64 -llapack -lblas -latlas -lpthread
INSTALLDIR    = /home/jmach/src/dalton-2.0-cam/bin
PDPACK_EXTRAS = linpack.o eispack.o gp_zlapack.o
GP_EXTRAS     =
AR            = ar
ARFLAGS       = rvs
# flags for ftnchek on Dalton /hjaaj
CHEKFLAGS  = -nopure -nopretty -nocommon -nousage -noarray -notruncation -quiet  -noargumants -arguments=number  -usage=var-unitialized
# -usage=var-unitialized:arg-const-modified:arg-alias
# -usage=var-unitialized:var-set-unused:arg-unused:arg-const-modified:arg-alias
#
default : linuxparallel.x
SAFE2_FFLAGS = $(FFLAGS)
#
# Parallel initialization
#
MPI_INCLUDE_DIR = -I/usr/include
MPI_LIB_PATH    = -L/usr/lib
MPI_LIB         = -lmpi
#
#
# Suffix rules
# hjaaj Oct 04: .g is a "cheat" suffix, for debugging.
#               'make x.g' will create x.o from x.F or x.c with -g debug flag set.
#
.SUFFIXES : .F .c .o .i .g .s

.F.o:
        $(F77) $(INCLUDES) $(CPPFLAGS) $(FFLAGS) -c $*.F

.F.i:
        $(F77) $(INCLUDES) $(CPPFLAGS) -E $*.F > $*.i

.F.g:
        $(F77) $(INCLUDES) $(CPPFLAGS) $(FFLAGS) -g -c $*.F

.F.s:
        $(F77) $(INCLUDES) $(CPPFLAGS) $(FFLAGS) -S -g -c $*.F

.c.o:
        $(CC) $(INCLUDES) $(CPPFLAGS) $(CFLAGS) -c $*.c

.c.i:
        $(CC) $(INCLUDES) $(CPPFLAGS) $(CFLAGS) -E $*.c > $.i

.c.g:
        $(CC) $(INCLUDES) $(CPPFLAGS) $(CFLAGS) -g -c $*.c

.c.s:
        $(CC) $(INCLUDES) $(CPPFLAGS) $(CFLAGS) -S -g -c $*.c