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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) » 求助Quantum-ESPRESSO5.0 安装问题
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花无刺

木虫 (著名写手)

二师兄

[求助] 求助Quantum-ESPRESSO5.0 安装问题

都说QE是最容易编译的，我咋就那么笨，折腾不出来呢？

求助大家了！谢谢！

先安装了 ifort 12.1   icc 12.1   MKL（ifort附带的）

然后是安装了MPICH2
安装过程设置了./configure --prefix=/opt/mpich/ F90=ifort F77=ifort  FC=ifort CC=icc

然后是安装QE

./configure F90=ifort F77=ifort FC=ifort MPIF90=mpif90 CC=icc –enable-shared

下面是make.sys  【红色的地方是自己修改了的】
# 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__MPI -D__PARA
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         = /opt/mpich/bin/mpif90
#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 -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             = /opt/mpich/bin/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      =   -L/opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 -lmkl_intel_lp64  -lmkl_sequential -lmkl_core  -lpthread
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    = -L/opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 -lmkl_intel_lp64  -lmkl_sequential -lmkl_core  -lpthread
LAPACK_LIBS_SWITCH = external

SCALAPACK_LIBS = -L/opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -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/mpich/lib -lmpich -lmpichf90 -pthread
# 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/zoudf/soft/Quantum-ESPRESSO/espresso-5.0



下面是出错信息：
_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/composer_xe_2011_sp1.9.293/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
make[2]: Leaving directory `/home/zoudf/soft/Quantum-ESPRESSO/espresso-5.0/PW/src'
make[1]: *** [pw] Error 2
make[1]: Leaving directory `/home/zoudf/soft/Quantum-ESPRESSO/espresso-5.0/PW'
make: *** [pw] Error 2
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1楼2012-07-08 23:10:53
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花无刺: 金币+40, ★★★★★最佳答案 2012-07-09 10:10:30
-lmkl_blacs_openmpi_lp64
这一个版本不对，使用的明明是MPICH2，干嘛改用openmpi的。
如果不用集群计算，把ScaLapack那一句注释起来就可以。
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2楼2012-07-08 23:23:09
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木虫 (著名写手)

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引用回帖:
2楼: Originally posted by DFPT at 2012-07-08 23:23:09
-lmkl_blacs_openmpi_lp64
这一个版本不对，使用的明明是MPICH2，干嘛改用openmpi的。
如果不用集群计算，把ScaLapack那一句注释起来就可以。

我把这一行注销了，貌似可以编译的，编译之后，没有报错。

ScaLapack的默认有-lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lpthread ，我看了mpich下面有这么些库文件，就加上去了，没有思考

还想请教一下，如果是集群，这一行到底起什么作用呢？那么这一行该怎么写呢？能把您的这一行公布一下么？user-Guide里面对这个的解释太少，没搞明白。

看您ID，必是高手，望指教，谢谢。
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3楼2012-07-09 10:17:20
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