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mika

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[求助] Pwscf编译出错

在编译espresso5.0.2的时候，先./configure，结果成功，然后make all，就出现了下面的错误，请高手指教啊：
/opt/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(BI_Pack.o): In function `BI_Pack':
_BI_Pack.c

.text+0x13): undefined reference to `ompi_mpi_byte'
_BI_Pack.c

.text+0x6b): undefined reference to `ompi_mpi_packed'
/opt/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(BI_GetMpiGeType.o): In function `BI_GetMpiGeType':
_BI_GetMpiGeType.c

.text+0x32): undefined reference to `ompi_mpi_byte'
/opt/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(BI_GetMpiTrType.o): In function `BI_GetMpiTrType':
_BI_GetMpiTrType.c

.text+0xa4): undefined reference to `ompi_mpi_byte'
/opt/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(BI_MPI_C_to_f77_trans_comm.o): In function `BI_MPI_C_to_f77_trans_comm':
_BI_MPI_C_to_f77_trans_comm.c

.text+0x6): undefined reference to `MPI_Comm_c2f'
/opt/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(sys2blacs_handle_.oo): In function `Csys2blacs_handle':
_sys2blacs_handle_.c

.text+0x21): undefined reference to `ompi_mpi_comm_null'
_sys2blacs_handle_.c

.text+0x98): undefined reference to `ompi_mpi_comm_world'
_sys2blacs_handle_.c

.text+0x166): undefined reference to `ompi_mpi_comm_world'
/opt/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(BI_MPI_F77_to_c_trans_comm.o): In function `BI_MPI_F77_to_c_trans_comm':
_BI_MPI_F77_to_c_trans_comm.c

.text+0x6): undefined reference to `MPI_Comm_f2c'
make[2]: *** [pw.x] Error 1

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1楼 2013-03-08 15:56:49

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

mika

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引用回帖:

2楼: Originally posted by goldenfisher at 2013-03-08 16:39:24
这明显是你的库函数出了问题。
把make.sys文件贴出来看看

其实make.sys我是自动配置的，没有任何指定的东西，就发现总是出现链接不上openmpi的那个库函数，然后我就改成了intel，也就是将原来的openmpi改成了intelmpi，然后编译就没问题了。
ELPA_LIBS_SWITCH = disabled
SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
这个问题我在编译别的软件的时候也有遇到，是不是用了ifort编译器就不能用openmpi？请指点

# 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

MANUAL_DFLAGS  =
DFLAGS       =  -D__INTEL -D__FFTW -D__MPI -D__PARA -D__SCALAPACK $(MANUAL_DFLAGS)
FDFLAGS       = $(DFLAGS)

# IFLAGS = how to locate directories where files to be included are
# In most cases, IFLAGS = -I../include

IFLAGS       = -I../include

# MOD_FLAGS = flag used by f90 compiler to locate modules
# Each Makefile defines the list of needed modules in MODFLAGS

MOD_FLAG    = -I

# 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       = mpif90
#F90          = ifort
CC          = cc
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 -g -traceback -par-report0 -vec-report0

# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack

FFLAGS_NOOPT = -O0 -assume byterecl -g -traceback

# compiler flag needed by some compilers when the main is not fortran
# Currently used for Yambo

FFLAGS_NOMAIN = -nofor_main

# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty

LD          = mpif90
LDFLAGS       = -static-intel
LD_LIBS       =

# External Libraries (if any) : blas, lapack, fft, MPI

# If you have nothing better, use the local copy :
# BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a
# BLAS_LIBS_SWITCH = internal

BLAS_LIBS    = -lmkl_intel_lp64  -lmkl_sequential -lmkl_core
BLAS_LIBS_SWITCH = external

# If you have nothing better, use the local copy :
# LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a
# LAPACK_LIBS_SWITCH = internal
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order

LAPACK_LIBS =
LAPACK_LIBS_SWITCH = external

ELPA_LIBS_SWITCH = disabled
SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64

# 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    =

# IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS

MASS_LIBS    =

# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv

AR          = ar
ARFLAGS       = 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

FLIB_TARGETS = all

LIBOBJS       = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a
LIBS          = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(LD_LIBS)

# wget or curl - useful to download from network
WGET = wget -O

# topdir for linking espresso libs with plugins
TOPDIR = /home/hitqx/espresso-5.0.2