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小木蟲論壇-學術科研互動平臺 » 計算模擬區(qū) » 第一性原理 » QE(Pwscf) » QE安裝出錯，求助大神
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QE安裝出錯，求助大神 已有3人參與
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以前在自己電腦上安裝過，很容易就安裝上，，這次在所里的機群安裝，就出了問題。機群使用的是red hat系統(tǒng)。 ./configure 如下，應該是成功了： [liulei@mgmt espresso-5.1]$ ./configure checking build system type... x86_64-unknown-linux-gnu detected architecture... x86_64 checking for ifort... ifort configure: WARNING: using cross tools not prefixed with host triplet checking whether the Fortran compiler works... yes checking for Fortran compiler default output file name... a.out checking for suffix of executables... checking whether we are cross compiling... yes checking for suffix of object files... o checking whether we are using the GNU Fortran compiler... no checking whether ifort accepts -g... yes checking for Fortran flag to compile .f90 files... none checking for mpif90... mpif90 checking whether we are using the GNU Fortran compiler... yes checking whether mpif90 accepts -g... yes checking version of mpif90... gfortran 4.4.6 configure: WARNING: parallel compiler mpif90 uses gfortran, but serial compiler ifort was detected configure: WARNING: assuming F90=gfortran, discarding ifort setting F90... gfortran setting MPIF90... mpif90 checking for cc... cc checking whether we are using the GNU C compiler... yes checking whether cc accepts -g... yes checking for cc option to accept ISO C89... none needed setting CC... cc checking how to run the C preprocessor... cc -E checking for grep that handles long lines and -e... /bin/grep checking for egrep... /bin/grep -E checking for ANSI C header files... yes checking for sys/types.h... yes checking for sys/stat.h... yes checking for stdlib.h... yes checking for string.h... yes checking for memory.h... yes checking for strings.h... yes checking for inttypes.h... yes checking for stdint.h... yes checking for unistd.h... yes checking size of int *... 8 checking malloc.h usability... yes checking malloc.h presence... yes checking for malloc.h... yes checking for struct mallinfo.arena... yes checking for gfortran... gfortran checking whether we are using the GNU Fortran 77 compiler... yes checking whether gfortran accepts -g... yes setting F77... gfortran using F90... gfortran setting FFLAGS... -O3 -g setting F90FLAGS... $(FFLAGS) -x f95-cpp-input setting FFLAGS_NOOPT... -O0 -g setting CFLAGS... -O3 setting CPP... cpp setting CPPFLAGS... -P -C -traditional setting LD... mpif90 setting LDFLAGS... -g -pthread setting AR... ar setting ARFLAGS... ruv checking whether make sets $(MAKE)... yes checking whether Fortran files must be preprocessed... no checking host system type... x86_64-unknown-linux-gnu checking how to get verbose linking output from gfortran... -v checking for Fortran 77 libraries of gfortran... -L/usr/lib/gcc/x86_64-redhat-linux/4.4.6 -L/usr/lib/gcc/x86_64-redhat-linux/4.4.6/../../../../lib64 -L/lib/../lib64 -L/usr/lib/../lib64 -L/shared/intel/composer_xe_2011_sp1.6.233/compiler/lib/intel64 -L/shared/intel/composer_xe_2011_sp1.6.233/ipp/../compiler/lib/intel64 -L/shared/intel/composer_xe_2011_sp1.6.233/ipp/lib/intel64 -L/shared/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64 -L/shared/intel/composer_xe_2011_sp1.6.233/tbb/lib/intel64//cc4.1.0_libc2.4_kernel2.6.16.21 -L/usr/lib/gcc/x86_64-redhat-linux/4.4.6/../../.. -lgfortranbegin -lgfortran -lm checking for dummy main to link with Fortran 77 libraries... none checking for Fortran 77 name-mangling scheme... lower case, underscore, no extra underscore checking for library containing dgemm... -lmkl_gf_lp64 checking for library containing dspev... none required setting BLAS_LIBS... -lmkl_gf_lp64 -lmkl_sequential -lmkl_core setting LAPACK_LIBS... checking for library containing dfftw_execute_dft... no in /usr/local/lib: checking for library containing dfftw_execute_dft... no in /home4/liulei/espresso-5.1.1/gcc-4.10/lib64/: checking for library containing dfftw_execute_dft... no in /shared/intel/impi/4.0.3.008/intel64/lib: checking for library containing dfftw_execute_dft... no in /home/soft/intel/Compiler/11.0/069/mkl/lib/em64t: checking for library containing dfftw_execute_dft... no in /shared/intel/composer_xe_2011_sp1.6.233/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no in /shared/intel/composer_xe_2011_sp1.6.233/ipp/../compiler/lib/intel64: checking for library containing dfftw_execute_dft... no in /shared/intel/composer_xe_2011_sp1.6.233/ipp/lib/intel64: checking for library containing dfftw_execute_dft... no in /shared/intel/composer_xe_2011_sp1.6.233/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no in /shared/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64: checking for library containing dfftw_execute_dft... no in /shared/intel/composer_xe_2011_sp1.6.233/tbb/lib/intel64//cc4.1.0_libc2.4_kernel2.6.16.21: checking for library containing dfftw_execute_dft... no in /usr/share/pmc/perf/view/1.2/linux-x86_64/lib: checking for library containing dfftw_execute_dft... no in /usr/share/pmc/perf/hpc/3.0/linux-x86_64/lib: checking for library containing dfftw_execute_dft... no in /opt/lsf/8.3/linux2.6-glibc2.3-x86_64/lib: checking for library containing dfftw_execute_dft... no in /usr/share/pmc/perf/1.2/linux-x86_64/lib: checking for library containing dfftw_execute_dft... no in /usr/share/pmc/perf/ego/1.2/linux-x86_64/lib: checking for library containing dfftw_execute_dft... no in /usr/share/pmc/perf/lsf/8.3/linux-x86_64/lib: checking for library containing dfftw_execute_dft... no in /usr/share/pmc/perf/hpc/3.0/linux-x86_64/lib: checking for library containing dfftw_execute_dft... no in /usr/share/pmc/perf/view/1.2/linux-x86_64/lib: checking for library containing dfftw_execute_dft... no in /usr/share/pmc/perf/view/1.2/linux-x86_64/lib: checking for library containing dfftw_execute_dft... no in /usr/share/pmc/perf/hpc/3.0/linux-x86_64/lib: checking for library containing dfftw_execute_dft... no in /opt/lsf/8.3/linux2.6-glibc2.3-x86_64/lib: checking for library containing dfftw_execute_dft... no in /1.2/linux2.6-glibc2.3-x86_64/lib: checking for library containing dfftw_execute_dft... no in /opt/lsf/8.3/linux2.6-glibc2.3-x86_64/lib: checking for library containing dfftw_execute_dft... no in /depot/shared/intel/composer_xe_2011_sp1.6.233/debugger/lib/intel64: checking for library containing dfftw_execute_dft... no in /shared/intel/composer_xe_2011_sp1.6.233/mpirt/lib/intel64: checking for library containing dfftw_execute_dft... no in /usr/local/lib: checking for library containing dfftw_execute_dft... no in /home/soft/hdf5/lib: checking for library containing dfftw_execute_dft... no setting FFT_LIBS... setting MASS_LIBS... checking for library containing mpi_init... none required setting MPI_LIBS... checking for library containing mpi_init... (cached) none required checking for library containing pdgemr2d... no checking for library containing pdgemr2d... -lmkl_scalapack_lp64 setting SCALAPACK_LIBS... -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 setting DFLAGS... -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA -D__SCALAPACK setting IFLAGS... -I../include setting FDFLAGS... $(DFLAGS) checking for ranlib... ranlib setting RANLIB... ranlib checking for wget... wget -O setting WGET... wget -O configure: creating ./config.status config.status: creating include/fft_defs.h config.status: creating make.sys config.status: creating configure.msg config.status: creating install/make_wannier90.sys config.status: creating install/make_blas.inc config.status: creating install/make_lapack.inc config.status: creating include/c_defs.h config.status: include/c_defs.h is unchanged -------------------------------------------------------------------- ESPRESSO can take advantage of several optimized numerical libraries (essl, fftw, mkl...). This configure script attempts to find them, but may fail if they have been installed in non-standard locations. If a required library is not found, the local copy will be compiled. The following libraries have been found: BLAS_LIBS= -lmkl_gf_lp64 -lmkl_sequential -lmkl_core LAPACK_LIBS= SCALAPACK_LIBS=-lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 FFT_LIBS= Please check if this is what you expect. If any libraries are missing, you may specify a list of directories to search and retry, as follows: ./configure LIBDIRS="list of directories, separated by spaces" Parallel environment detected successfully.\ Configured for compilation of parallel executables. For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex). -------------------------------------------------------------------- configure: success 接下來是make all，出錯了，見附件 make sys見附件 |
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