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使用gfortran和openmpi并行编译SIESTA(原创)
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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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