24小时热门版块排行榜

返回列表

【奖励】本帖被评价10次，作者liangab_234620增加金币 9.25 个

当前主题已经存档。

liangab_234620

木虫 (小有名气)

应助: 0 (幼儿园)
金币: 1341.2
帖子: 131
在线: 145.5小时
虫号: 461188

[资源] 【原创】PWSCF并行编译

刚写了SIESTA的并行经验，相对SIESTA，PWSCF的并行容易的多这里给出PGI+MPICH-1.2.7+ACML并行编译PWSCF的make.sys文件
make.sys文件：
# 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:
.f90.o:
$(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__PGI -D__FFTW -D__USE_INTERNAL_FFTW
FDFLAGS       = $(DFLAGS)

# IFLAGS = how to locate directories where files to be included are
# In most cases, IFLAGS = -I../include
# If loading an external FFTW library, add the location of FFTW include files

IFLAGS       = -I../include

# MODFLAGS = flag used by f90 compiler to locate modules
# You need to search for modules in ./, in ../iotk/src, in ../Modules
# Some applications also need modules in ../PW and ../PH

MODFLAGS    = -I./  -I../Modules  -I../iotk/src \
               -I../PW  -I../PH

# 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          = pgcc
F77          = pgf77

# 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
# FFLAGS -Mfree -tp k8-64e
CFLAGS       = -O3 $(DFLAGS) $(IFLAGS)
F90FLAGS    = $(FFLAGS) -Mfree -Mx,119,0x200000 $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS       = -O2 -fast -r8

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

FFLAGS_NOOPT = -O0 -Mx,119,0x200000

# 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 : ../flib/blas.a

BLAS_LIBS    = -L/your/ACML/lib -lacml

# 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 = -L/your/ACML/lib -lacml

# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW -D__USE_INTERNAL_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    = -L/your/MPICH/lib -lmpich

# 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
# ARFLAGS_DYNAMIC is used in iotk to produce a dynamical library,
# for Mac OS-X with PowerPC and xlf compiler. In all other cases
# ARFLAGS_DYNAMIC = $(ARFLAGS)

AR          = ar
ARFLAGS       = ruv
ARFLAGS_DYNAMIC= 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

LIBOBJS       = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a
LIBS          = $(LAPACK_LIBS) $(BLAS_LIBS) $(FFT_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(PGPLOT_LIBS) $(LD_LIBS)

[ Last edited by liangab_234620 on 2009-6-12 at 00:03 ]

回复此楼

» 收录本帖的淘帖专辑推荐

第一性原理计算经验

» 猜你喜欢

三无产品还有机会吗已经有4人回复
投稿返修后收到这样的回复，还有希望吗已经有7人回复
压汞仪和BET测气凝胶孔隙率已经有4人回复
博士申请都是内定的吗？已经有14人回复
谈谈两天一夜的“延安行” 已经有13人回复
氨基封端PDMS和HDI反应快速固化已经有11人回复
之前让一硕士生水了7个发明专利，现在这7个获批发明专利的维护费可从哪儿支出哈？已经有11人回复
论文投稿求助已经有4人回复
Applied Surface Science 这个期刊。有哪位虫友投过的能把word模板发给我参考一下嘛已经有3人回复
投稿精细化工已经有6人回复

1楼2009-06-11 16:08:24

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

y1ding

铁杆木虫 (著名写手)

★ 一星级,一般

DFLAGS 行忘加了 -D__MPI 吧

赞一下

回复此楼

2楼2009-06-11 19:33:34

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

liangab_234620

木虫 (小有名气)

应助: 0 (幼儿园)
金币: 1341.2
帖子: 131
在线: 145.5小时
虫号: 461188

★ ★
fegg7502(金币+2,VIP+0):thank you very much! 6-14 16:25

谢谢，不用加可以的。如果你看到PWSCF支持PGF编译器的Mfree选项，这代表接受通用的FORTRAN文件，因此不需要对F90文件对MPICH编译器进行预处理，如果编译过VASP你会发现VASP也是没有-DMPI_选项的。

[ Last edited by liangab_234620 on 2009-6-12 at 00:06 ]

赞一下(10人)

回复此楼

3楼2009-06-12 00:01:48

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖