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【求助】求详细的PWscf并行编译过程（越详细越好，包括各种环境和参数的设置，及软件�
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| 大家好，我按照有关PWscf并行编译的过程在机群上并行编译了PWscf，没有出现错误，并行环境也检测没问题。但计算的时候发现并没有并行。我不懂这个，发现不了到底错在哪里了。想求教一个详细的编译过程，越详细越好，请各位帮帮我，谢谢了。。。 |
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下面是configure的过程，麻烦各位牛人帮我看看，是哪里出了问题。万分感谢啊！ [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 |
5楼2010-12-06 16:34:33
2楼2010-12-05 23:03:08
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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 请各位看看，这是什么原因？ |
3楼2010-12-06 10:53:52
4楼2010-12-06 10:55:57