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北京石油化工学院2026年研究生招生接收调剂公告

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newton3915

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[交流] 【求助】pwscf安装问题

各位高手，我在单机上安装了pwscf，数学库用的自带的，mpi安装了openmpi-1.4.3，我的服务器配置是2个Intel Xeon5520 cpu，每个cpu4个核，可以超线程计算， MS里面设置一般16个cpu，基本上都是100%运行，但是作pwscf计算的时候总是到不了100% ，20% 30% 70% 80% 一直在跳动，而且从计算的结果看，cpu时间要比wall time 小得多，所以我觉得我的并行肯定有问题，但是又不知道怎么解决，搞了一星期了就是搞不定，希望高手救救我阿，下面贴出我的make.sys文件，希望高手指点，小弟不胜感激。
# 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__GFORTRAN -D__STD_F95 -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          = gfortran
CC          = cc
F77          = gfortran

# 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) -x f95-cpp-input $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS       = -O3 -g

# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack

FFLAGS_NOOPT = -O0 -g

# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty

LD          = mpif90
LDFLAGS       = -g
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    = /home/espresso-4.2.1/BLAS/blas.a
BLAS_LIBS_SWITCH = internal

# 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 = /home/espresso-4.2.1/lapack-3.2/lapack.a
LAPACK_LIBS_SWITCH = internal

SCALAPACK_LIBS =

# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)

FFT_LIBS    = /usr/local/fftw/lib/libfftw3.a

# 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/espresso-4.2.1

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