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vasp安装失败
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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 = $(FREE) OBJECTS_LIB= linpack_double.o getshmem.o # Normally no need to change this SRCDIR = ../../src BINDIR = ../../bin
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8楼2019-02-21 16:19:35
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~/.bashrc source /opt/intel/bin/ifortvars.sh intel64 source /opt/intel/composer_xe_2013.2.146/mkl/bin/mklvars.sh intel64 export PATH=/opt/openmpi-1.6.5/bin:$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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demogeek(金币+1): 谢谢参与
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