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尉惭3562

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注册: 2017-02-19

[求助] 在CentOS下采用ifort 、impi编译VASP出现报错已有2人参与

安装运行VASP时遇到如下报错，请问如何处理
[root@localhost vasp.5.4.1]# make all
mkdir build/std ; \
cp src/makefile src/.objects makefile.include build/std ; \
make -C build/std VERSION=std all
mkdir: cannot create directory `build/std': File exists
make[1]: Entering directory `/home/renhaowen/Desktop/vasp-install/vasp.5.4.1/build/std'
rsync -ru ../../src/lib .
cp makefile.include lib
make -C lib
make[2]: Entering directory `/home/renhaowen/Desktop/vasp-install/vasp.5.4.1/build/std/lib'
mpif90 -O1 -free -names lowercase -c -o preclib.o preclib.f90
/opt/intel/impi/5.0.2.044/intel64/bin/mpif90: line 581: gfortran: command not found
/opt/intel/impi/5.0.2.044/intel64/bin/mpif90: line 760: gfortran: command not found
make[2]: *** [preclib.o] Error 127
make[2]: Leaving directory `/home/renhaowen/Desktop/vasp-install/vasp.5.4.1/build/std/lib'
make[1]: *** [lib] Error 2
make[1]: Leaving directory `/home/renhaowen/Desktop/vasp-install/vasp.5.4.1/build/std'
make: *** [std] Error 2
相应的Makefile.include如下
# Precompiler options

#CPP_OPTIONS= -DMPI -DHOST=\"IFC91_ompi\" -DIFC \

         -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \

         -DMPI_BLOCK=8000 -DscaLAPACK -Duse_collective \

         -DnoAugXCmeta -Duse_bse_te \

         -Duse_shmem -Dtbdyn

CPP_OPTIONS= -DMPI -DHOST=\"LinuxIFC\" -DIFC \

         -DCACHE_SIZE=8000 -DPGF90 -Davoidalloc \

         -DMPI_BLOCK=8000 -DscaLAPACK -Duse_collective \

         -DnoAugXCmeta -Duse_bse_te \

         -Duse_shmem -Dtbdyn -DRPROMU_DGEMV -DRACCMU_DGEMV

CPP       = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)

FC       = mpif90

FCL       = mpif90 -mkl

FREE    = -free -names lowercase

#FFLAGS    = -assume byterecl

FFLAGS    = -assume byterecl -FR -heap-arrays

#OFLAG    = -O2

OFLAG    = -O1 -ip

OFLAG_IN = $(OFLAG)

#DEBUG    = -O0

DEBUG    = -O0 -FR

MKLROOT =/opt/intel/composer_xe_2013_sp1.2.144/mkl

MKL_PATH = $(MKLROOT)/lib/intel64

BLAS    =-L$(MKL_PATH) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread

LAPACK    =-L$(MKL_PATH) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread

#BLACS    = -lmkl_blacs_intelmpi_lp64

BLACS    =-L$(MKL_PATH) -lmkl_blacs_intelmpi_lp64

SCALAPACK  = $(MKL_PATH)/libmkl_scalapack_lp64.a $(MKL_PATH)/libmkl_scalapack_ilp64.a $(BLACS)

#OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o \

         $(MKLROOT)/interfaces/fftw3xf/libfftw3xf_intel.a

OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/intel/composer_xe_2013_sp1.2.144/mkl/interfaces/fftw3xf/libfftw3xf_intel.a

INCS    =-I/opt/intel/composer_xe_2013_sp1.2.144/mkl/include

LLIBS    = $(SCALAPACK) $(LAPACK) $(BLAS)

OBJECTS_O1 += fft3dfurth.o fftw3d.o fftmpi.o fftmpiw.o

OBJECTS_O2 += fft3dlib.o

# For what used to be vasp.5.lib

CPP_LIB = $(CPP)

FC_LIB    = $(FC)

CC_LIB    = icc

CFLAGS_LIB = -O

FFLAGS_LIB = -O1

FREE_LIB = $(FREE)

OBJECTS_LIB= linpack_double.o getshmem.o

# Normally no need to change this

SRCDIR    = ../../src

BINDIR    = ../../bin
急需解决，万分感激

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