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暖秋

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[交流] 【求助】求詳細(xì)的PWscf并行編譯過(guò)程（越詳細(xì)越好，包括各種環(huán)境和參數(shù)的設(shè)置，及軟件?

大家好，我按照有關(guān)PWscf并行編譯的過(guò)程在機(jī)群上并行編譯了PWscf，沒(méi)有出現(xiàn)錯(cuò)誤，并行環(huán)境也檢測(cè)沒(méi)問(wèn)題。但計(jì)算的時(shí)候發(fā)現(xiàn)并沒(méi)有并行。我不懂這個(gè)，發(fā)現(xiàn)不了到底錯(cuò)在哪里了。想求教一個(gè)詳細(xì)的編譯過(guò)程，越詳細(xì)越好，請(qǐng)各位幫幫我，謝謝了。。。

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1樓 2010-12-04 20:51:42

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暖秋

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引用回帖:

Originally posted by zzy870720z at 2010-12-05 23:03:08:
pwscf編譯應(yīng)該很簡(jiǎn)單
既然已經(jīng)編譯上去了
可以說(shuō)一下你的錯(cuò)誤
大家?guī)湍憧匆幌洛e(cuò)誤

mpif90  -o gww.x \
gww.o basic_structures.o compact_product.o create_hf.o create_quasi_particle.o energies_gww.o expansion.o fft_gw.o fit_multipole.o fit_polynomial.o go_dressed_w.o go_exchange.o go_fft.o go_green.o go_polarization.o green_function.o gv_time.o input_gw.o para_gww.o polarization.o read_data_pw.o remainder.o self_energy.o self_energy_storage.o start_end.o times_gw.o vcprim.o  ../../Modules/libqemod.a ../../iotk/src/libiotk.a ../../flib/flib.a ../../clib/clib.a ../../flib/ptools.a ../../Multigrid/mglib.a  -lmkl_lapack  -L/home/software/intel/mkl/8.0/lib/em64t/ -lguide -lmkl -llapack -lvml    ../minpack/minpacklib.a
( cd ../../bin; ln -fs ../GWW/gww/gww.x . )
mpif90 -O2 -assume byterecl -g -traceback -nomodule -fpp -D__INTEL -D__FFTW -D__MPI -D__PARA -I../../include -I../../iotk/src -I../../Modules -I../../EE -I../pw4gww -I. -c gww_fit.f90
mpif90  -o gww_fit.x \
gww_fit.o basic_structures.o compact_product.o create_hf.o create_quasi_particle.o energies_gww.o expansion.o fft_gw.o fit_multipole.o fit_polynomial.o go_dressed_w.o go_exchange.o go_fft.o go_green.o go_polarization.o green_function.o gv_time.o input_gw.o para_gww.o polarization.o read_data_pw.o remainder.o self_energy.o self_energy_storage.o start_end.o times_gw.o vcprim.o  ../../Modules/libqemod.a ../../iotk/src/libiotk.a ../../flib/flib.a ../../clib/clib.a ../../flib/ptools.a ../../Multigrid/mglib.a  -lmkl_lapack  -L/home/software/intel/mkl/8.0/lib/em64t/ -lguide -lmkl -llapack -lvml    ../minpack/minpacklib.a
( cd ../../bin; ln -fs ../GWW/gww/gww_fit.x . )
make[2]: Leaving directory `/home/software/PW/PW1/espresso-4.2/GWW/gww'
make[1]: Leaving directory `/home/software/PW/PW1/espresso-4.2/GWW'
if test -d TDDFPT ; then \
( cd TDDFPT ; if test "make" = "" ; then make  TLDEPS= all ; \
else make  TLDEPS= all ; fi ) ; fi
請(qǐng)各位看看，這是什么原因？

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3樓2010-12-06 10:53:52

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zzy870720z

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★
暖秋(金幣+1): 2010-12-06 10:54:03
youzhizhe(金幣+1): 謝謝交流。 2011-05-11 20:45:37

pwscf編譯應(yīng)該很簡(jiǎn)單
既然已經(jīng)編譯上去了
可以說(shuō)一下你的錯(cuò)誤
大家?guī)湍憧匆幌洛e(cuò)誤

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2樓2010-12-05 23:03:08

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zzy870720z

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暖秋(金幣+1): 2010-12-06 16:35:02

引用回帖:

Originally posted by 暖秋 at 2010-12-06 10:53:52:

mpif90 -o gww.x \
gww.o basic_structures.o compact_product.o create_hf.o create_quasi_particle.o energies_gww.o expansion.o fft_gw.o fit_multipole.o fit_polynomial.o go_dressed_w.o go_exchange ...

沒(méi)有報(bào)錯(cuò)啊

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4樓2010-12-06 10:55:57

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暖秋

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引用回帖:

Originally posted by zzy870720z at 2010-12-06 10:55:57:

沒(méi)有報(bào)錯(cuò)啊

下面是configure的過(guò)程，麻煩各位牛人幫我看看，是哪里出了問(wèn)題。萬(wàn)分感謝��！

[root@node10 espresso-4.2]# ./configure
checking build system type... x86_64-unknown-linux-gnu
checking architecture... x86_64
checking for ifort... no
checking for pgf90... no
checking for pathf95... no
checking for sunf95... no
checking for openf95... no
checking for g95... no
checking for gfortran... gfortran
configure: WARNING: using cross tools not prefixed with host triplet
checking whether the Fortran 77 compiler works... yes
checking for Fortran 77 compiler default output file name... a.out
checking for suffix of executables...
checking whether we are cross compiling... yes
checking for suffix of object files... o
checking whether we are using the GNU Fortran 77 compiler... yes
checking whether gfortran accepts -g... yes
checking for mpif90... no
checking for gfortran... gfortran
checking whether we are using the GNU Fortran 77 compiler... yes
checking whether gfortran accepts -g... yes
checking version of gfortran... gfortran 4.1.0
setting F90... gfortran
setting MPIF90... gfortran
checking for cc... cc
checking whether we are using the GNU C compiler... yes
checking whether cc accepts -g... yes
checking for cc option to accept ISO C89... none needed
setting CC... cc
checking how to run the C preprocessor... cc -E
checking for grep that handles long lines and -e... /bin/grep
checking for egrep... /bin/grep -E
checking for ANSI C header files... yes
checking for sys/types.h... yes
checking for sys/stat.h... yes
checking for stdlib.h... yes
checking for string.h... yes
checking for memory.h... yes
checking for strings.h... yes
checking for inttypes.h... yes
checking for stdint.h... yes
checking for unistd.h... yes
checking size of int *... 8
checking malloc.h usability... yes
checking malloc.h presence... yes
checking for malloc.h... yes
checking for struct mallinfo.arena... yes
checking for gfortran... gfortran
checking whether we are using the GNU Fortran 77 compiler... yes
checking whether gfortran accepts -g... yes
setting F77... gfortran
using F90... gfortran
setting FFLAGS... -O3 -g
setting F90FLAGS... $(FFLAGS) -x f95-cpp-input
setting FFLAGS_NOOPT... -O0 -g
setting CFLAGS... -O3
setting CPP... cpp
setting CPPFLAGS... -P -traditional
setting LD... gfortran
setting LDFLAGS... -g
setting AR... ar
setting ARFLAGS... ruv
checking whether make sets $(MAKE)... yes
checking whether Fortran files must be preprocessed... no
checking how to get verbose linking output from gfortran... -v
checking for Fortran 77 libraries of gfortran...  -L/usr/lib/gcc/x86_64-redhat-linux/4.1.0 -L/usr/lib/gcc/x86_64-redhat-linux/4.1.0/../../../../lib64 -L/lib/../lib64 -L/usr/lib/../lib64 -lgfortranbegin -lgfortran -lm
checking for dummy main to link with Fortran 77 libraries... none
checking for Fortran 77 name-mangling scheme... lower case, underscore, no extra underscore
checking for library containing dgemm... no
in /opt/intel/Compiler/*/*/mkl/lib/em64t: checking for library containing dgemm... no
in /opt/intel/mkl/*/lib/em64t: checking for library containing dgemm... no
in /opt/intel/mkl*/lib/em64t: checking for library containing dgemm... no
checking for library containing dgemm... no
in /usr/local/lib: checking for library containing dgemm... no
checking for library containing dgemm... -lblas
checking for library containing dspev... -llapack
setting BLAS_LIBS... -lblas
setting LAPACK_LIBS... -llapack
checking for library containing dfftw_execute_dft... no
in /usr/local/lib: checking for library containing dfftw_execute_dft... no
setting FFT_LIBS...
setting MASS_LIBS...
checking for library containing mpi_init... no
setting MPI_LIBS...
checking for library containing mpi_init... (cached) no
setting DFLAGS... -D__GFORTRAN -D__STD_F95 -D__FFTW
setting IFLAGS... -I../include
setting FDFLAGS... $(DFLAGS)
checking for ranlib... ranlib
setting RANLIB... ranlib
configure: creating ./config.status
config.status: creating include/fft_defs.h
config.status: creating make.sys
config.status: creating configure.msg
config.status: creating plugins/install/make_wannier90.sys
config.status: creating extlibs/install/make_blas.inc
config.status: creating extlibs/install/make_lapack.inc
config.status: creating include/c_defs.h
config.status: include/c_defs.h is unchanged
--------------------------------------------------------------------
ESPRESSO can take advantage of several optimized numerical libraries
(essl, fftw, mkl...).  This configure script attempts to find them,
but may fail if they have been installed in non-standard locations.
If a required library is not found, the local copy will be compiled.

The following libraries have been found:
  BLAS_LIBS= -lblas
  LAPACK_LIBS= -llapack
  FFT_LIBS=
Please check if this is what you expect.

If any libraries are missing, you may specify a list of directories
to search and retry, as follows:
  ./configure LIBDIRS="list of directories, separated by spaces"

Parallel environment not detected $is this a parallel machine?$.\
Configured for compilation of serial executables.

For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).
--------------------------------------------------------------------
configure: success

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5樓2010-12-06 16:34:33

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