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[交流]
【求助】求詳細的PWscf并行編譯過程（越詳細越好，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并行編譯的過程在機群上并行編譯了PWscf，沒有出現(xiàn)錯誤，并行環(huán)境也檢測沒問題。但計算的時候發(fā)現(xiàn)并沒有并行。我不懂這個，發(fā)現(xiàn)不了到底錯在哪里了。想求教一個詳細的編譯過程，越詳細越好，請各位幫幫我，謝謝了。。。 |
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zzy870720z
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2樓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 請各位看看，這是什么原因？ |
3樓2010-12-06 10:53:52
zzy870720z
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4樓2010-12-06 10:55:57
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下面是configure的過程，麻煩各位牛人幫我看看，是哪里出了問題。萬分感謝�。� [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 |
5樓2010-12-06 16:34:33
zzy870720z
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6樓2010-12-06 16:41:19
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請您幫忙看看，謝謝。。。 # 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 = 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 # 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 # Linker, linker-specific flags (if any) # Typically LD coincides with F90 or MPIF90, LD_LIBS is empty LD = mpif90 LDFLAGS = 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/home/software/intel/mkl/8.0/lib/em64t/ -lguide -lmkl -llapack -lvml BLAS_LIBS_SWITCH = external # If you have nothing better, use the local copy : # LAPACK_LIBS = /your/path/to/espresso/LAPACK/lapack.a # LAPACK_LIBS_SWITCH = internal # The following lapack libraries will be available in flib/ : # ../flib/lapack.a : contains all needed routines # ../flib/lapack_atlas.a: only routines not present in the Atlas library # For IBM machines with essl (-D__ESSL): load essl BEFORE lapack ! # remember that LAPACK_LIBS precedes BLAS_LIBS in loading order LAPACK_LIBS = -lmkl_lapack LAPACK_LIBS_SWITCH = external SCALAPACK_LIBS = # 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 = # pgplot libraries (used by some post-processing tools) PGPLOT_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 ../Multigrid/mglib.a LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(PGPLOT_LIBS) $(LD_LIBS) # topdir for linking espresso libs with plugins TOPDIR = /home/software/PW/espresso-4.2 |
7樓2010-12-06 18:36:38
8樓2010-12-06 18:57:38
zzy870720z
榮譽版主 (文壇精英)
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9樓2010-12-06 19:56:13
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你好！麻煩你再看一下，這下可以檢測到并行環(huán)境了，可是make all 之后還是不能并行，你能幫我看看是什么原因嗎？ ./configure checking build system type... x86_64-unknown-linux-gnu checking architecture... x86_64 checking for ifort... ifort 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... no checking whether ifort accepts -g... yes checking for mpif90... mpif90 checking whether we are using the GNU Fortran 77 compiler... no checking whether mpif90 accepts -g... yes checking version of mpif90... ifort 9.0 setting F90... ifort setting MPIF90... mpif90 checking for icc... icc checking whether we are using the GNU C compiler... yes checking whether icc accepts -g... yes checking for icc option to accept ISO C89... none needed setting CC... icc checking how to run the C preprocessor... icc -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 ifort... ifort checking whether we are using the GNU Fortran 77 compiler... no checking whether ifort accepts -g... yes setting F77... ifort using F90... ifort setting FFLAGS... -O2 -assume byterecl -g -traceback setting F90FLAGS... $(FFLAGS) -nomodule setting FFLAGS_NOOPT... -O0 -assume byterecl -g -traceback setting CFLAGS... -O3 setting CPP... cpp setting CPPFLAGS... -P -traditional setting LD... mpif90 setting LDFLAGS... 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 ifort... -v checking for Fortran 77 libraries of ifort... -L/home/software/intel/fce/9.0/lib -L/usr/lib/gcc/x86_64-redhat-linux/3.4.6/ -L/usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../lib64 -lsvml -lifport -lifcore -limf -lm -lirc -lirc_s 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/8.0/lib/em64t: checking for library containing dgemm... no in /opt/intel/mkl/9.0/lib/em64t: checking for library containing dgemm... no in /opt/intel/mkl*/lib/em64t: checking for library containing dgemm... no in /home/software/intel/fce/9.0/lib: checking for library containing dgemm... no in /home/software/intel/cce/9.0/lib: checking for library containing dgemm... no in /home/software/intel/mkl/8.0/lib/em64t: checking for library containing dgemm... no in /home/software/tclsh8.4.16/lib: checking for library containing dgemm... no in /home/software/mpich-1.2.7-intel9//lib: checking for library containing dgemm... no checking for library containing dgemm... no in /usr/local/lib: checking for library containing dgemm... no in /home/software/intel/fce/9.0/lib: checking for library containing dgemm... no in /home/software/intel/cce/9.0/lib: checking for library containing dgemm... no in /home/software/intel/mkl/8.0/lib/em64t: checking for library containing dgemm... no in /home/software/tclsh8.4.16/lib: checking for library containing dgemm... no in /home/software/mpich-1.2.7-intel9//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 in /home/software/intel/fce/9.0/lib: checking for library containing dfftw_execute_dft... no in /home/software/intel/cce/9.0/lib: checking for library containing dfftw_execute_dft... no in /home/software/intel/mkl/8.0/lib/em64t: checking for library containing dfftw_execute_dft... no in /home/software/tclsh8.4.16/lib: checking for library containing dfftw_execute_dft... no in /home/software/mpich-1.2.7-intel9//lib: checking for library containing dfftw_execute_dft... no setting FFT_LIBS... setting MASS_LIBS... checking for library containing mpi_init... none required setting MPI_LIBS... checking for library containing mpi_init... (cached) none required checking for library containing pdgemr2d... no checking for library containing pdgemr2d... no checking for library containing pdgemr2d... no setting DFLAGS... -D__INTEL -D__FFTW -D__MPI -D__PARA 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 detected successfully.\ Configured for compilation of parallel executables. For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex). -------------------------------------------------------------------- configure: success |
10樓2010-12-07 11:20:17
zzy870720z
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11樓2010-12-07 12:16:00
12樓2010-12-07 12:22:43
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下面是建立任務(wù)后的輸出： 提示是并行的，但是我檢查節(jié)點的時候發(fā)現(xiàn)并沒有并行，只是在一個cpu上算。而且一個cpu的利用率也不高，您看看可能會是什么原因？ Program PHONON v.4.2 starts on 7Dec2010 at 10:21:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/ ... ng_Quantum-ESPRESSO Parallel version (MPI), running on 4 processors R & G space division: proc/pool = 4 Ultrasoft (Vanderbilt) Pseudopotentials file Co.pbe-nd-rrkjus.UPF: wavefunction(s) 4S 3D renormalized file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Planes per process (thick) : nr3 = 120 npp = 30 ncplane = 1024 Planes per process (smooth): nr3s= 75 npps= 19 ncplanes= 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 30 159 12403 19 60 2860 22 634 2 30 160 12408 19 60 2846 21 621 3 30 159 12405 19 61 2859 21 623 4 30 159 12403 18 60 2848 21 625 tot 120 637 49619 75 241 11413 85 2503 |
13樓2010-12-07 12:24:16
zzy870720z
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14樓2010-12-07 12:26:02
15樓2010-12-07 12:28:32
16樓2010-12-07 12:29:30
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17樓2010-12-07 12:36:26
zzy870720z
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18樓2010-12-07 12:53:33
19樓2010-12-07 13:57:27
20樓2010-12-07 14:58:20
goldenfisher
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21樓2010-12-07 15:50:00
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麻煩看看我的make.sys文件，是不是有什么問題？ # 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 = 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 # 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 # Linker, linker-specific flags (if any) # Typically LD coincides with F90 or MPIF90, LD_LIBS is empty LD = mpif90 LDFLAGS = 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 = -lblas BLAS_LIBS_SWITCH = external # If you have nothing better, use the local copy : # LAPACK_LIBS = /your/path/to/espresso/LAPACK/lapack.a # LAPACK_LIBS_SWITCH = internal # The following lapack libraries will be available in flib/ : # ../flib/lapack.a : contains all needed routines # ../flib/lapack_atlas.a: only routines not present in the Atlas library # For IBM machines with essl (-D__ESSL): load essl BEFORE lapack ! # remember that LAPACK_LIBS precedes BLAS_LIBS in loading order LAPACK_LIBS = -llapack LAPACK_LIBS_SWITCH = external SCALAPACK_LIBS = # 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 = # pgplot libraries (used by some post-processing tools) PGPLOT_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 ../Multigrid/mglib.a LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(PGPLOT_LIBS) $(LD_LIBS) # topdir for linking espresso libs with plugins TOPDIR = /home/software/PW/PW1/espresso-4.2 |
22樓2010-12-07 17:24:32
zzy870720z
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23樓2010-12-07 17:36:43
24樓2011-09-23 11:43:10
25樓2014-08-11 16:49:04
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26樓2014-08-12 02:48:30
27樓2014-11-09 15:34:47
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29樓2014-11-09 17:25:16
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