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【求助】Pwscf最新版编译问题请教 已有4人参与
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编译环境 intel fortran and C compiler intel mkl intel mpi 问题如下： 在编译espresso4.0的时候就没有任何问题，./configure时也能识别并行环境 其实很很简单，基本都是默认设置，就更改了BLAS和LAPACK～～ 第一步采用的命令为 ./configure F90=ifort F77=ifort MPIF90=mpiifort CC=icc --enable-shared 但是在编译4.1.2和4.1.3的时候，无论是直接采用./configure还是添加上以上的参数 无论是mpif90+gfortran还是mpiifort+ifort，或者是使用pwscf自带的BLAS和LAPACK，均在编译到Modules下时出现以下错误，个人觉得是新版更新了造成的，但不知如何解决这个问题，请教一下编过这二个版本的高手～～或者能附上您的make.sys也行，谢谢了，在后边我附上自己的make.sys，大家帮忙看看错在那： ../Modules/dspev_drv.o: In function `dspev_module_mp_pdsyevd_drv_': dspev_drv.f90:(.text+0x5283): undefined reference to `descinit_' dspev_drv.f90:(.text+0x56c8): undefined reference to `pdsyevd_' dspev_drv.f90:(.text+0x5f77): undefined reference to `pdsyevd_' ../Modules/mp_global.o: In function `mp_global_mp_init_ortho_group_': mp_global.f90:(.text+0x795): undefined reference to `blacs_gridmap_' mp_global.f90:(.text+0x7bb): undefined reference to `blacs_gridinfo_' mp_global.f90:(.text+0xfc3): undefined reference to `blacs_gridexit_' ../Modules/mp_global.o: In function `mp_global_mp_init_pool_': mp_global.f90:(.text+0x16f7): undefined reference to `blacs_pinfo_' mp_global.f90:(.text+0x170d): undefined reference to `blacs_get_' mp_global.f90:(.text+0x1aec): undefined reference to `blacs_gridmap_' mp_global.f90:(.text+0x1b08): undefined reference to `blacs_gridinfo_' mp_global.f90:(.text+0x27cc): undefined reference to `blacs_gridexit_' ../Modules/ptoolkit.o: In function `parallel_toolkit_mp_pdsyevd_drv_': ptoolkit.f90:(.text+0x8998): undefined reference to `descinit_' ptoolkit.f90:(.text+0x8ddd): undefined reference to `pdsyevd_' ptoolkit.f90:(.text+0x968c): undefined reference to `pdsyevd_' ../Modules/ptoolkit.o: In function `parallel_toolkit_mp_pzheevd_drv_': ptoolkit.f90:(.text+0xa164): undefined reference to `descinit_' ptoolkit.f90:(.text+0xa4c9): undefined reference to `pzheevd_' ptoolkit.f90:(.text+0xac4c): undefined reference to `pzheevd_' ../Modules/zhpev_drv.o: In function `zhpev_module_mp_pzheevd_drv_': zhpev_drv.f90:(.text+0x6eeb): undefined reference to `descinit_' zhpev_drv.f90:(.text+0x7253): undefined reference to `pzheevd_' zhpev_drv.f90:(.text+0x79d0): undefined reference to `pzheevd_' libpw.a(cdiaghg.o): In function `pcdiaghg_': cdiaghg.f90:(.text+0x18a6): undefined reference to `descinit_' cdiaghg.f90:(.text+0x18e3): undefined reference to `pzpotrf_' cdiaghg.f90:(.text+0x19a4): undefined reference to `pztrtri_' libpw.a(rdiaghg.o): In function `prdiaghg_': rdiaghg.f90:(.text+0x15e5): undefined reference to `descinit_' rdiaghg.f90:(.text+0x161a): undefined reference to `pdpotrf_' rdiaghg.f90:(.text+0x16b7): undefined reference to `pdtrtri_' make[1]: *** [pw.x] Error 1 make[1]: Leaving directory `/home/pwscf/Desktop/PWscf323/espresso-4.1.2/PW' make: *** [pw] Error 2 make.sys # make.sys. Generated from make.sys.in by configure. # compilation rules .SUFFIXES : .SUFFIXES : .o .c .f .f90 # most fortran compilers can directly preprocess c-like directives: use # $(MPIF90) $(F90FLAGS) -c $< # if explicit preprocessing by the C preprocessor is needed, use: # $(CPP) $(CPPFLAGS) $< -o $*.F90 # $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o # remember the tabulator in the first column !!! .f90.o: $(MPIF90) $(F90FLAGS) -c $< # .f.o and .c.o: do not modify .f.o: $(F77) $(FFLAGS) -c $< .c.o: $(CC) $(CFLAGS) -c $< # DFLAGS = precompilation options (possible arguments to -D and -U) # used by the C compiler and preprocessor # FDFLAGS = as DFLAGS, for the f90 compiler # See include/defs.h.README for a list of options and their meaning # With the exception of IBM xlf, FDFLAGS = $(DFLAGS) # For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas DFLAGS = -D__INTEL -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI -D__PARA -D__SCALAPACK FDFLAGS = $(DFLAGS) # IFLAGS = how to locate directories where files to be included are # In most cases, IFLAGS = -I../include IFLAGS = -I../include # MODFLAGS = flag used by f90 compiler to locate modules # You need to search for modules in ./, in ../iotk/src, in ../Modules # Some applications also need modules in ../PW and ../PH MODFLAGS = -I./ -I../Modules -I../iotk/src \ -I../PW -I../PH -I../EE -I../GIPAW # Compilers: fortran-90, fortran-77, C # If a parallel compilation is desired, MPIF90 should be a fortran-90 # compiler that produces executables for parallel execution using MPI # (such as for instance mpif90, mpf90, mpxlf90,...); # otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...) # If you have a parallel machine but no suitable candidate for MPIF90, # try to specify the directory containing "mpif.h" in IFLAGS # and to specify the location of MPI libraries in MPI_LIBS MPIF90 = mpiifort #F90 = ifort CC = icc F77 = ifort # C preprocessor and preprocessing flags - for explicit preprocessing, # if needed (see the compilation rules above) # preprocessing flags must include DFLAGS and IFLAGS CPP = cpp CPPFLAGS = -P -traditional $(DFLAGS) $(IFLAGS) # compiler flags: C, F90, F77 # C flags must include DFLAGS and IFLAGS # F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax CFLAGS = -O3 $(DFLAGS) $(IFLAGS) F90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS) FFLAGS = -O2 -assume byterecl # compiler flags without optimization for fortran-77 # the latter is NEEDED to properly compile dlamch.f, used by lapack FFLAGS_NOOPT = -O0 -assume byterecl # Linker, linker-specific flags (if any) # Typically LD coincides with F90 or MPIF90, LD_LIBS is empty LD = mpiifort LDFLAGS = LD_LIBS = # External Libraries (if any) : blas, lapack, fft, MPI # If you have nothing better, use the local copy : ../flib/blas.a BLAS_LIBS = -L/opt/intel/mkl/10.2.4.032/lib/em64t -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread # The following lapack libraries will be available in flib/ : # ../flib/lapack.a : contains all needed routines # ../flib/lapack_atlas.a: only routines not present in the Atlas library # For IBM machines with essl (-D__ESSL): load essl BEFORE lapack ! # remember that LAPACK_LIBS precedes BLAS_LIBS in loading order LAPACK_LIBS = -L/opt/intel/mkl/10.2.4.032/lib/em64t -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread # nothing needed here if the the internal copy of FFTW is compiled # (needs -D__FFTW in DFLAGS) FFT_LIBS = # For parallel execution, the correct path to MPI libraries must # be specified in MPI_LIBS (except for IBM if you use mpxlf) MPI_LIBS = -L/opt/intel/impi/3.2.0.011/lib64 -pthread -lmpi -lmpiif # IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS MASS_LIBS = # pgplot libraries (used by some post-processing tools) PGPLOT_LIBS = # ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv # ARFLAGS_DYNAMIC is used in iotk to produce a dynamical library, # for Mac OS-X with PowerPC and xlf compiler. In all other cases # ARFLAGS_DYNAMIC = $(ARFLAGS) AR = ar ARFLAGS = ruv ARFLAGS_DYNAMIC= ruv # ranlib command. If ranlib is not needed (it isn't in most cases) use # RANLIB = echo RANLIB = ranlib # all internal and external libraries - do not modify LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a ../Multigrid/mglib.a LIBS = $(LAPACK_LIBS) $(BLAS_LIBS) $(FFT_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(PGPLOT_LIBS) $(LD_LIBS) |
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5楼2010-04-18 00:18:05
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2楼2010-04-17 20:26:37
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-lmkl_intel_lp64这个参数是可以确定的，不仅intel官方给的是这样的，而且在pwscf的user guide中也提到的 在Trouble with MKL and MPI parallelization中提到 The cleanest way of avoiding this mess is to either link with -lmkl_intel_lp64 -lmkl_sequential -lmkl_core (on 64-bit: x86_64, ia64) -lmkl_intel -lmkl_sequential -lmkl_core (on 32-bit, i.e. ia32 ) or edit the libmkl ’platform’.a file (I’m using now a file libmkl10.a with: GROUP (libmkl_intel_lp64.a libmkl_sequential.a libmkl_core.a) 但是我觉得可以加上-lmkl_lapack的 |
3楼2010-04-17 21:14:42
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4楼2010-04-17 22:30:26