暖秋

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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)的設置，及軟件?

大家好，我按照有關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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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 2010-12-06 16:41:19:

這個沒有錯誤，給出你的make.sys看看
好像沒有并行環(huán)境
是不是你的并行環(huán)境沒有設好

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

贊一下

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7樓2010-12-06 18:36:38

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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編譯應該很簡單
既然已經(jīng)編譯上去了
可以說一下你的錯誤
大家?guī)湍憧匆幌洛e誤

贊一下(1人)

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2樓2010-12-05 23:03:08

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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編譯應該很簡單
既然已經(jīng)編譯上去了
可以說一下你的錯誤
大家?guī)湍憧匆幌洛e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 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 ...

沒有報錯啊

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4樓2010-12-06 10:55:57

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