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[资源] 使用gfortran和openmpi并行编译SIESTA(原创)

使用gfortran和openmpi并行编译SIESTA

Openmpi安装
1.  ./configure --prefix=/home/chengxl/sourcecode/openmpi-gnu CC=gcc CXX=g++ F77=gfortran FC=gfortran
2.  make all 3.  make install4. 打开～/.bashrc 添加环境变量    export PATH=/usr/local/openmpi-1.4.3/bin:$PATH export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/openmpi-1.4.3/lib5. source ~/.bashrc（重新打开终）并验证 which mpicc                         which  mpic＋＋                         which mpif77                         which mpif90
安装 lapack
下载：http://www.netlib.org/lapack

cp make.example.inc make.inc
并修改以下几行：
BLASLIB    =  /your/path/to/lapack-3.4.2/librefblas.a # 将要创建一个librefblas.a
LAPACKLIB =  liblapack.a
TMGLIB    =  libtmglib.a
LAPACKELIB =  liblapacke.a

Make
安装 BLACS
http://www.netlib.org/blacs下载MPIBLACS
在BMAKES文件夹中拷出Bmake.MPI-LINUX Bmake.inc

参见：How do I build BLACS with Open MPI http://www.open-mpi.org/faq/?category=mpi-apps
修改Bmake.inc
# Section 1:
# Ensure to use MPI for the communication layer
COMMLIB = MPI
# The MPIINCdir macro is used to link in mpif.h and
# must contain the location of Open MPI's mpif.h.
# The MPILIBdir and MPILIB macros are irrelevant
# and should be left empty.
MPIdir = /path/to/openmpi-1.6.5
MPILIBdir =
MPIINCdir = $(MPIdir)/include
MPILIB =

# Section 2:
# Set these values:
SYSINC =
INTFACE = -Df77IsF2C
SENDIS =
BUFF =
TRANSCOMM = -DUseMpi2
WHATMPI =
SYSERRORS =
# Section 3:
# You may need to specify the full path to
# mpif77 / mpicc if they aren't already in
# your path.
F77          = mpif77
F77LOADFLAGS =
CC          = mpicc
CCLOADFLAGS =
Make mpi
安装 scalapack
参见：http://www.open-mpi.org/faq/?category=mpi-apps

# Make sure you follow the instructions to build BLACS with Open MPI,
# and put its location in the following.

BLACSdir    = <path where you installed BLACS>

# The MPI section is commented out.  Uncomment it. The wrapper
# compiler will handle SMPLIB, so make it blank. The rest are correct
# as is.

USEMPI       = -DUsingMpiBlacs
SMPLIB       =
BLACSFINIT = $(BLACSdir)/blacsF77init_MPI-$(PLAT)-$(BLACSDBGLVL).a
BLACSCINIT = $(BLACSdir)/blacsCinit_MPI-$(PLAT)-$(BLACSDBGLVL).a
BLACSLIB    = $(BLACSdir)/blacs_MPI-$(PLAT)-$(BLACSDBGLVL).a
TESTINGdir = $(home)/TESTING

# The PVMBLACS setup needs to be commented out.

#USEMPI       =
#SMPLIB       = $(PVM_ROOT)/lib/$(PLAT)/libpvm3.a -lnsl -lsocket
#BLACSFINIT =
#BLACSCINIT =
#BLACSLIB    = $(BLACSdir)/blacs_PVM-$(PLAT)-$(BLACSDBGLVL).a
#TESTINGdir = $(HOME)/pvm3/bin/$(PLAT)

# Make sure that the BLASLIB points to the right place.  We built this
# example on Solaris, hence the name below.  The Linux version of the
# library (as of this writing) is blas_LINUX.a.

BLASLIB    = $(LAPACKdir)/blas_solaris.a

# You may need to specify the full path to mpif77 / mpicc if they
# aren't already in your path.
我改的：
BLACSdir    = /path to/BLACS/LIB
BLASLIB    = -L/path to/lapack-3.4.2 -lrefblas
LAPACKLIB    = -L/path to/lapack-3.4.2 -llapack
LIBS       = $(LAPACKLIB) $(BLASLIB)

USEMPI       = -DUsingMpiBlacs
SMPLIB       =
BLACSFINIT = $(BLACSdir)/blacsF77init_MPI-LINUX-0.a
BLACSCINIT = $(BLACSdir)/blacsCinit_MPI-LINUX-0.a
BLACSLIB    = $(BLACSdir)/blacs_MPI-LINUX-0.a
#TESTINGdir = $(home)/TESTING
编译siesta
将Src/MPI中全部拷到 Obj/MPI中，make
在Obj文件夹中执行：
sh ../Src/obj_setup.sh
../Src/configure --enable-mpi(详见--help)
修改 arch.make, 我的：
FC=mpif90
FPPFLAGS= -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI

BLAS_LIBS=    -L/path/lapack-3.4.2/ -lrefblas
LAPACK_LIBS=    -L/path/lapack-3.4.2/ -llapack -ltmglib
BLACS_LIBS=    -L/path/BLACS/LIB/blacs_MPI-LINUX-0.a
SCALAPACK_LIBS= -L/path/scalapack-2.0.2/ -lscalapack

COMP_LIBS= dc_lapack.a linalg.a

MPI_INTERFACE=libmpi_f90.a
MPI_INCLUDE=/home/feng/scisoft/openmpi-gnu/include
测试：
mpirun -np <nproc> siesta < input.fdf > output

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