mts@unity-ubuntu:~/vasp.5.2$ make -f makefile.linux_ifc_P4
./preprocess base.f90  -DHOST=\"LinuxIFC\" -Dkind8 -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf -DRPROMU_DGEMV  -DRACCMU_DGEMV
mpif90 -I/opt/intel/mkl/include/fftw -FR -lowercase -assume byterecl -O3  -c base.f90
gfortran: error: byterecl: No such file or directory
gfortran: error: unrecognized option '-assume'
make: *** [base.o] Error 1
mts@unity-ubuntu:~/vasp.5.2$ which ifort
/opt/intel/composer_xe_2011_sp1.11.339/bin/intel64/ifort

.SUFFIXES: .inc .f .f90 .F
# all CPP processed fortran files have the extension .f90
SUFFIX=.f90
#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC=ifort
#修改fortran编译器为ifort
# fortran linker
FCL=$(FC)

CPP_ =  ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)

CPP     = $(CPP_)  -DHOST=\"LinuxIFC\" \
          -Dkind8 -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \
          -DRPROMU_DGEMV  -DRACCMU_DGEMV
#取消对CPP的注释

#-----------------------------------------------------------------------
# general fortran flags  (there must a trailing blank on this line)
# byterecl is strictly required for ifc, since otherwise
# the WAVECAR file becomes huge
#-----------------------------------------------------------------------

FFLAGS =  -I/opt/intel/mkl/include/fftw -FR -lowercase -assume byterecl
#指定fftw

# ifc.9.1, ifc.10.1 recommended
OFLAG=-O3

OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG  = -FR -O0
INLINE = $(OFLAG)

#-----------------------------------------------------------------------
# the following lines specify the position of BLAS  and LAPACK
# VASP works fastest with the libgoto library
# so that's what we recommend
#-----------------------------------------------------------------------

# mkl.10.0
# set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines
BLAS=-L/opt/intel/mkl/lib/intel64 -lmkl_em64t -lmkl_intel_thread -lguide -lmkl_intel_lp64 -lmkl_blacs_lp64 -lmkl_core -liomp5 -lpthread

# use the mkl Intel lapack
LAPACK= -L/opt/intel/mkl/lib/intel64 -lmkl_em64t -lmkl_intel_thread -lguide -lmkl_intel_lp64 -lmkl_blacs_lp64 -lmkl_core -liomp5 -lpthread
#修改数学库
#-----------------------------------------------------------------------

#LIB  = -L../vasp.5.lib -ldmy \
#     ../vasp.5.lib/linpack_double.o $(LAPACK) \
#     $(BLAS)
#注释掉vasp的库，以及下面紧接着的FFT3D，在MPI部分重新指定FFT3D

# options for linking, nothing is required (usually)
LINK    =

#-----------------------------------------------------------------------
# fft libraries:
# VASP.5.2 can use fftw.3.1.X (http://www.fftw.org)
# since this version is faster on P4 machines, we recommend to use it
#-----------------------------------------------------------------------

#FFT3D   = fft3dfurth.o fft3dlib.o

# alternatively: fftw.3.1.X is slighly faster and should be used if available
#FFT3D   = fftw3d.o fft3dlib.o   /opt/libs/fftw-3.1.2/lib/libfftw3.a

#=======================================================================
# MPI section, uncomment the following lines until
#=======================================================================
#-----------------------------------------------------------------------
# fortran linker for mpi
#-----------------------------------------------------------------------

FC=mpif90
#指定编译器为mpif90
FCL=$(FC)

#CPP    = $(CPP_) -DMPI  -DHOST=\"LinuxIFC\" -DIFC \
#     -Dkind8 -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \
#     -DMPI_BLOCK=8000
##    -DRPROMU_DGEMV  -DRACCMU_DGEMV
#注释CPP，使用前面的CPP

#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply leave that section commented out
#-----------------------------------------------------------------------
SCA= /opt/intel/mkl/lib/intel64/libmkl_scalapack_lp64.a /opt/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a
#修改SCA

#-----------------------------------------------------------------------
# libraries for mpi
#-----------------------------------------------------------------------

LIB     = -L../vasp.5.lib -ldmy  \
      ../vasp.5.lib/linpack_double.o $(LAPACK) \
      $(SCA) $(BLAS)
#取消注释

# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller
#FFT3D   = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o

# alternatively: fftw.3.1.X is slighly faster and should be used if available
FFT3D   = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o  /opt/intel/mkl/lib/intel64/libfftw3xf_intel.a
#使用指定的fftw3xf

3楼: Originally posted by gleerat at 2012-07-24 16:23:54
mts@unity-ubuntu:~$ which mpif90
/usr/bin/mpif90
mts@unity-ubuntu:~$
...

mpif90 --version

2楼: Originally posted by aylixmut at 2012-07-24 15:45:23
是mpif90命令没找到。
在命令行打入：mpif90 看看是什么提示。

mts@unity-ubuntu:~$ which mpif90
/usr/bin/mpif90
mts@unity-ubuntu:~$