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花無(wú)刺木蟲 (著名寫手)
二師兄
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[求助]
求助Quantum-ESPRESSO5.0 安裝問題
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都說QE是最容易編譯的，我咋就那么笨，折騰不出來(lái)呢？ 求助大家了！謝謝！ 先安裝了 ifort 12.1 icc 12.1 MKL（ifort附帶的） 然后是安裝了MPICH2 安裝過程設(shè)置了./configure --prefix=/opt/mpich/ F90=ifort F77=ifort FC=ifort CC=icc 然后是安裝QE ./configure F90=ifort F77=ifort FC=ifort MPIF90=mpif90 CC=icc –enable-shared 下面是make.sys 【紅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 下面是出錯(cuò)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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【答案】應(yīng)助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
xueht987: 金幣+1, 鼓勵(lì)交流！ 2012-07-09 08:53:53
花無(wú)刺: 金幣+40, ★★★★★最佳答案 2012-07-09 10:10:30
感謝參與，應(yīng)助指數(shù) +1
xueht987: 金幣+1, 鼓勵(lì)交流！ 2012-07-09 08:53:53
花無(wú)刺: 金幣+40, ★★★★★最佳答案 2012-07-09 10:10:30
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-lmkl_blacs_openmpi_lp64 這一個(gè)版本不對(duì)，使用的明明是MPICH2，干嘛改用openmpi的。 如果不用集群計(jì)算，把ScaLapack那一句注釋起來(lái)就可以。 |
2樓2012-07-08 23:23:09
花無(wú)刺
木蟲 (著名寫手)
二師兄
- 應(yīng)助: 24 (小學(xué)生)
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- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
3樓2012-07-09 10:17:20
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