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demogeek

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[交流] vasp安装失败

vasp 安装失败

error
root@ubuntu:/opt/vasp/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 '/opt/vasp/vasp.5.4.1/build/std'
rsync -ru ../../src/lib .
cp makefile.include lib
make -C lib
make[2]: Entering directory '/opt/vasp/vasp.5.4.1/build/std/lib'
rm -f libdmy.a
ar vq libdmy.a preclib.o timing_.o derrf_.o dclock_.o diolib.o dlexlib.o drdatab.o linpack_double.o getshmem.o
ar: creating libdmy.a
a - preclib.o
a - timing_.o
a - derrf_.o
a - dclock_.o
a - diolib.o
a - dlexlib.o
a - drdatab.o
a - linpack_double.o
a - getshmem.o
make[2]: Leaving directory '/opt/vasp/vasp.5.4.1/build/std/lib'
rsync -u ../../src/*.F ../../src/*.inc .
rsync -u ../../src/*.f .
rsync: link_stat "/opt/vasp/vasp.5.4.1/src/*.f" failed: No such file or directory (2)
rsync error: some files/attrs were not transferred (see previous errors) (code 23) at main.c(1183) [sender=3.1.1]
makefile:149: recipe for target 'sources' failed
make[1]: [sources] Error 23 (ignored)
make vasp ; cp vasp ../../bin/vasp_std
make[2]: Entering directory '/opt/vasp/vasp.5.4.1/build/std'
mpif90 -free -names lowercase -assume byterecl -FR -heap-arrays -O2 -xhost -I/opt/fftw-3.3.4/include -c chi_base.f90
ifort: command line remark #10010: option '-pthread' is deprecated and will be removed in a future release. See '-help deprecated'
chi_base.F(2745): error #7013: This module file was not generated by any release of this compiler. [MPI]
USE mpi
--------^
chi_base.F(2760): error #6457: This derived type name has not been declared. [C_PTR]
TYPE(c_ptr) :: address
---------^
chi_base.F(3056): error #7013: This module file was not generated by any release of this compiler. [MPI]
USE mpi
--------^
chi_base.F(2845): error #6404: This name does not have a type, and must have an explicit type. [ADDRESS]
   call attachshmem(CHI%SHMID, address)
-----------------------------------^
chi_base.F(3067): error #6404: This name does not have a type, and must have an explicit type. [C_LOC]
   CALL DETACHSHMEM(c_loc(CHI%RESPONSEFUN(1,1,1)))
------------------------^
compilation aborted for chi_base.f90 (code 1)
makefile:170: recipe for target 'chi_base.o' failed
make[2]: *** [chi_base.o] Error 1
make[2]: Leaving directory '/opt/vasp/vasp.5.4.1/build/std'
cp: cannot stat 'vasp': No such file or directory
makefile:142: recipe for target 'all' failed
make[1]: *** [all] Error 1
make[1]: Leaving directory '/opt/vasp/vasp.5.4.1/build/std'
makefile:10: recipe for target 'std' failed
make: *** [std] Error 2

makefile.include

# 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 -xhost
#OFLAG    = -O1 -ip
OFLAG_IN = $(OFLAG)
#DEBUG    = -O0
DEBUG    = -O0 -FR

MKLROOT =/opt/intel/mkl
MKL_PATH = $(MKLROOT)/lib/intel64
BLAS    =-L$(MKL_PATH) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread
LAPACK    =-L$(MKL_PATH) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread
#BLACS    = -lmkl_blacs_openmpi_lp64
BLACS    =-L$(MKL_PATH) -lmkl_blacs_openmpi_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/fftw-3.3.4/lib/libfftw3_mpi.a
INCS    =-I/opt/fftw-3.3.4/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

null

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demogeek: 金币+10 2019-02-21 18:05:23

多半是环境变量中并行库的事儿，但是非远程上机查看环境变量，别人很难从文字中给你指导的

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~/.bashrc

source /opt/intel/bin/ifortvars.sh intel64

source /opt/intel/composer_xe_2013.2.146/mkl/bin/mklvars.sh intel64

export PATH=/opt/openmpi-1.6.5/bin:$PATH

export LD_LIBRARY_PATH=/opt/openmpi-1.6.5/lib:$LD_LIBRARY_PATH

export MANPATH=/opt/openmpi-1.6.5/share/man:$MANPATH

export PATH=/opt/fftw-3.3.4/bin:$PATH

export LD_LIBRARY_PATH=/opt/fftw-3.3.4/lib:$LD_LIBRARY_PATH

export OMPI_F77=ifort
export OMPI_FC=ifort

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