应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜    

小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » QE(Pwscf) » Pwscf编译出错
51/1返回列表
查看: 1285  |  回复: 4
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看
当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

mika

金虫 (正式写手)

纳米宝贝

[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
回复此楼

» 猜你喜欢

» 本主题相关价值贴推荐，对您同样有帮助:
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

niuli

金虫 (小有名气)
引用回帖:
4楼: Originally posted by mika at 2013-03-08 20:37:19
也就是将-lmkl_blacs_openmpi_lp64改成了 -lmkl_blacs_intelmpi_lp64...

刚刚遇到同样的问题，参照你的帖子已经解决，谢谢。
赞一下 回复此楼
5楼2013-04-23 09:09:33
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 5 个回答

goldenfisher

金虫 (著名写手)
这明显是你的库函数出了问题。
把make.sys文件贴出来看看
赞一下 回复此楼
2楼2013-03-08 16:39:24
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

mika

金虫 (正式写手)

纳米宝贝
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
赞一下 回复此楼
3楼2013-03-08 20:35:53
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

mika

金虫 (正式写手)

纳米宝贝
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

也就是将-lmkl_blacs_openmpi_lp64改成了 -lmkl_blacs_intelmpi_lp64
赞一下 回复此楼
4楼2013-03-08 20:37:19
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 5 个回答
普通表情 龙 兔 虎 猫
信息提示
关闭
请填处理意见
关闭