[交流] 【求助】编译VASP出现warning警告，但是仍然不成功

# Atlas based libraries
#ATLASHOME= /usr/lib/blas/threaded-atlas
#BLAS=   -L/usr/lib/blas/atlas -lblas
#BLAS=   -L$(ATLASHOME)  -lf77blas -latlas
# use specific libraries (default library path points to other libraries)
#BLAS= $(ATLASHOME)/libf77blas.a $(ATLASHOME)/libatlas.a
# use the mkl Intel libraries for p4 (www.intel.com)
BLAS= -L/opt/intel/mkl/10.2.2.025/lib/32 -lmkl_intel -lpthread -lmkl_sequential -lmkl_core
# LAPACK, simplest use vasp.4.lib/lapack_double
#LAPACK= ../vasp.4.lib/lapack_double.o
# use atlas optimized part of lapack
#LAPACK= ../vasp.4.lib/lapack_atlas.o  -llapack -lblas
# use the mkl Intel lapack
LAPACK= -L/opt/intel/mkl/10.2.2.025/lib/32 -lmkl_intel -lmkl_lapack -lmkl_sequential -lmkl_core
#LAPACK= -L/usr/lib/lapack/atlas -llapack

gleerat@gleerat-desktop:/tmp/vasp.4.6$ make -f makefile.linux_gfortran
makefile.linux_gfortran:333: warning: overriding commands for target `xcgrad.o'
makefile.linux_gfortran:280: warning: ignoring old commands for target `xcgrad.o'
make: `vasp' is up to date.
gleerat@gleerat-desktop:/tmp/vasp.4.6$ vasp
vasp: error while loading shared libraries: libmkl_intel.so: cannot open shared object file: No such file or directory
gleerat@gleerat-desktop:/tmp/vasp.4.6$

##第277－282行：
main.o: main$(SUFFIX)        
             $(FC) $(FFLAGS)$(DEBUG)  $(INCS) -c main$(SUFFIX)
xcgrad.o: xcgrad$(SUFFIX)
              $(FC) $(FFLAGS) $(INLINE)  $(INCS) -c xcgrad$(SUFFIX)
xcspin.o: xcspin$(SUFFIX)
             $(FC) $(FFLAGS) $(INLINE)  $(INCS) -c xcspin$(SUFFIX)
##第332-334行：
xcgrad.o : xcgrad.F
                $(CPP)
                $(FC) -ffree-form -lowercase -O1 -c $*$(SUFFIX)

Originally posted by gleerat at 2009-12-17 21:32:
我的数学库的配置：
[code]
# Atlas based libraries
#ATLASHOME= /usr/lib/blas/threaded-atlas
#BLAS=   -L/usr/lib/blas/atlas -lblas
#BLAS=   -L$(ATLASHOME)  -lf77blas -latlas
# use specific libr ...

Originally posted by tjyl at 2009-12-17 23:05:
你是编译成功了运行时出现的错误吧？
把你的MKL LIB的路径添加到
/etc/ld.so.conf.d/下。
对于你的情况，
sudo vim /etc/ld.so.conf.d/mkl.conf (名字任意的，后缀是.conf的就行)
写入 /opt/intel/mkl/10.2. ...

gleerat@gleerat-desktop:/tmp/vasp.4.6$ make -f makefile.linux_gfortran
makefile.linux_gfortran:333: 警告：覆盖关于目标“xcgrad.o”的命令
makefile.linux_gfortran:280: 警告：忽略关于目标“xcgrad.o”的旧命令
make: “vasp”是最新的。
gleerat@gleerat-desktop:/tmp/vasp.4.6$ sudo cp ./vasp /usr/bin
gleerat@gleerat-desktop:/tmp/vasp.4.6$ vasp
  vasp.4.6.35 3Apr08 complex
ERROR: the following files does not exist POSCAR

Originally posted by gleerat at 2009-12-18 16:28:

我按照你的做了，结果是：
[code]
gleerat@gleerat-desktop:/tmp/vasp.4.6$ make -f makefile.linux_gfortran
makefile.linux_gfortran:333: 警告：覆盖关于目标“xcgrad.o”的命令
makefile.linux_gfortra ...

Originally posted by tjyl at 2009-12-18 21:58:
你到底是在用gfortran编译还是intel的fortran编译器编译。
你的编译好了，允许目录下没有POSCAR...