在CentOS下采用ifort 、impi编译VASP出现报错
安装运行VASP时遇到如下报错,请问如何处理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: 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: 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: *** Error 127
make: Leaving directory `/home/renhaowen/Desktop/vasp-install/vasp.5.4.1/build/std/lib'
make: *** Error 2
make: Leaving directory `/home/renhaowen/Desktop/vasp-install/vasp.5.4.1/build/std'
make: *** 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
mpif90改为mpiifort
使用intel套件么?可以不用修改内容 直接编译即可(前提是你已经设置好各种intel环境变量) :handshake
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