vasp.5.2安装 虫帖

Vasp.5.2安装

五一这两天闲着没事，摆弄了一下vasp5.2编译，经测试，并行编译获得成功，现把我的编译过程与大家分享。

1.安装linux系统，我现在用的系统是fedora 12。

2.配置并行环境

a.配置ssh环境

修改/etc/hosts文件

在127.0.0.1 local..........

下面加入

127.0.0.1 node0！左边一串数字是机子的ip，右边是取的hostname，由于我是单机多核环境，所以ip地址都是一样的。

127.0.0.1 node2

可以通过ping hostname 或ssh hostname测试设置是否成功

b.实现无密码远程访问

打开一个终端

#ssh-keygen -d

回车

回车

在~/.ssh下生成id_dsa （存放私人密匙）和id_dsa_pub（存放公用密匙）

#cp id_dsa_pub authorized_keys

#ssh hostname(无需输入密码)

安装好后，可以庸ping命令和ssh查看node0，node1等等。

3.安装pgi10.0,

按照提示安装即可，只不过在安装过程中要选择mpich，选用ssh，这样就把mpich安装到默认目录/opt/pgi/linux86/2010 /mpi/mpich了，其中编译过程中要用到的数学库被安装到/opt/pgi/linux86/2010/mpi/mpich/lib中，比如并行编译中经常用到的libscalapack.a ，blacsF77init_MPI-LINUX-0.a，blacs_MPI-LINUX-0.a，blacsF77init_MPI-LINUX- 0.a等等。安装完毕后，配置环境变量。

如：gedit ~/.bashrc,在这个文件中加入如下内容：

PGI=/opt/pgi; export PGI

MANPATH=$MANPATH:$PGI/linux86/10.0/man

export MANPATH

LM_LICENSE_FILE=$PGI/license.dat

export LM_LICENSE_FILE

PATH=$PGI/linux86/10.0/bin:$PATH

source /opt/pgi/linux86/10.0/mpi.sh

export PATH

其中，source /opt/pgi/linux86/10.0/mpi.sh配置mpi环境。

4. 编译vasp

5.2

a.编译程序自带的数学库。进入数学库所在的目录～/vasp.5.lib。在终端中敲如命令

cp makefile.linux_pgi_opt makefile

make

我的makefile文件如下：

.SUFFIXES: .inc .f .F

#-----------------------------------------------------------------------

# Makefile for Portland Group F90/HPF compiler

# the makefile was tested only under Linux on Intel platforms

# however it might work on other platforms as well

#

# this release of vasp.4.lib contains lapack v2.0

# this can be compiled with pgf90 compiler if the option -O1 is used

#

# Mind: one user reported that he had to copy preclib.F diolib.F

# dlexlib.F and drdatab.F to the directory vasp.4.4, compile the files # there and link them directly into vasp

# for no obvious reason these files could not be linked from the library #

#-----------------------------------------------------------------------

# C-preprocessor

CPP = mpicc -E -P -C $*.F >$*.f

FC=mpif90 -Mx,119,0x200000

CFLAGS = -O

FFLAGS = -O0

FREE = -Mfree

DOBJ = preclib.o timing_.o derrf_.o dclock_.o diolib.o dlexlib.o drdatab.o

#-----------------------------------------------------------------------

# general rules

#-----------------------------------------------------------------------

libdmy.a: $(DOBJ) lapack_double.o linpack_double.o lapack_atlas.o -rm libdmy.a

ar vq libdmy.a $(DOBJ)

# files which do not require autodouble

lapack_double.o: lapack_double.f

$(FC) $(FFLAGS) $(NOFREE) -c lapack_double.f

lapack_single.o: lapack_single.f

$(FC) $(FFLAGS) $(NOFREE) -c lapack_single.f

lapack_atlas.o: lapack_atlas.f

$(FC) $(FFLAGS) $(NOFREE) -c lapack_atlas.f

linpack_double.o: linpack_double.f

$(FC) $(FFLAGS) $(NOFREE) -c linpack_double.f

linpack_single.o: linpack_single.f

$(FC) $(FFLAGS) $(NOFREE) -c linpack_single.f

.c.o:

$(CC) $(CFLAGS) -c $*.c

.F.o:

$(CPP)

$(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f

.F.f:

$(CPP)

.f.o:

$(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f

b. 编译主程序vasp5.2

这一步是整个编译成功的关键，主要的问题是库文件的调用，CPP参数的选择...... 下面贴出我的makefile文件：

.SUFFIXES: .inc .f .f90 .F

#-----------------------------------------------------------------------

# all CPP processed fortran files have the extension .f

SUFFIX=.f

#-----------------------------------------------------------------------

# fortran compiler and linker

#-----------------------------------------------------------------------

FC=mpif90

# fortran linker

FCL=$(FC)

CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX) #-----------------------------------------------------------------------

CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \

-Dkind8 -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc \

-DMPI_BLOCK=500 -DPROC_GROUP=8 \

-DRPROMU_DGEMV -DRACCMU_DGEMV \

# -DNGZhalf

#-DwNGZhalf \

#-----------------------------------------------------------------------

FFLAGS = -O0 -Mfree -g #-Mx,119,0x200000

#-----------------------------------------------------------------------

OFLAG = -O0

OFLAG_HIGH = $(OFLAG)

OBJ_HIGH =

OBJ_NOOPT =

DEBUG = -g -O0

INLINE = $(OFLAG)

#-----------------------------------------------------------------------

LAPACK= ../vasp.5.lib/lapack_double.o

BLAS=-L/opt/pgi/linux86/10.0/lib -lblas

#-----------------------------------------------------------------------

LIB = -L../vasp.5.lib -ldmy \

../vasp.5.lib/linpack_double.o $(LAPACK) \

$(BLAS)

# options for linking (none required)

LINK =

#-----------------------------------------------------------------------

BLACS=/opt/pgi/linux86/2010/mpi/mpich/lib

SCA_=/opt/pgi/linux86/2010/mpi/mpich/lib

SCA= $(SCA_)/libscalapack.a \

$(BLACS)/blacsF77init_MPI-LINUX-0.a $(BLACS)/blacs_MPI-LINUX-0.a $(BLACS)/blacsF77init_MPI-LINUX-0.a

#-----------------------------------------------------------------------

# libraries for mpi

#-----------------------------------------------------------------------

FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o

#-----------------------------------------------------------------------

# general rules and compile lines

#-----------------------------------------------------------------------

BASIC= symmetry.o symlib.o lattlib.o random.o

SOURCE= base.o mpi.o smart_allocate.o xml.o \

constant.o jacobi.o main_mpi.o scala.o \

asa.o lattice.o poscar.o ini.o xclib.o xclib_grad.o \

radial.o pseudo.o mgrid.o gridq.o ebs.o \

mkpoints.o wave.o wave_mpi.o wave_high.o \

$(BASIC) nonl.o nonlr.o nonl_high.o dfast.o choleski2.o \

mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o \

metagga.o constrmag.o cl_shift.o relativistic.o LDApU.o \

paw_base.o egrad.o pawsym.o pawfock.o pawlhf.o paw.o \

mkpoints_full.o charge.o dipol.o pot.o \

dos.o elf.o tet.o tetweight.o hamil_rot.o \

steep.o chain.o dyna.o sphpro.o us.o core_rel.o \

aedens.o wavpre.o wavpre_noio.o broyden.o \

dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o \

brent.o stufak.o fileio.o opergrid.o stepver.o \

chgloc.o fast_aug.o fock.o mkpoints_change.o sym_grad.o \

mymath.o internals.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \

hamil_high.o nmr.o force.o \

pead.o subrot.o subrot_scf.o pwlhf.o gw_model.o optreal.o davidson.o \

electron.o rot.o electron_all.o shm.o pardens.o paircorrection.o \

optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o \

hamil_lr.o rmm-diis_lr.o subrot_cluster.o subrot_lr.o \

lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o \

linear_optics.o linear_response.o \

setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \

ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o \

ump2.o bse.o acfdt.o chi.o sydmat.o

INC=

vasp: $(SOURCE) $(FFT3D) $(INC) main.o

rm -f vasp

$(FCL) -o vasp main.o $(SOURCE) $(FFT3D) $(LIB) $(LINK)

makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC)

$(FCL) -o makeparam $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(LIB) zgemmtest: zgemmtest.o base.o random.o $(INC)

$(FCL) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIB)

dgemmtest: dgemmtest.o base.o random.o $(INC)

$(FCL) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIB)

ffttest: base.o smart_allocate.o mpi.o mgrid.o random.o ffttest.o $(FFT3D) $(INC) $(FCL) -o ffttest $(LINK) ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o $(FFT3D) $(LIB)

kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC)

$(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIB)

clean:

-rm -f *.g *.f *.o *.L *.mod ; touch *.F

main.o: main$(SUFFIX)

$(FC) $(FFLAGS)$(DEBUG) $(INCS) -c main$(SUFFIX)

xcgrad.o: xcgrad$(SUFFIX)

$(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcgrad$(SUFFIX)

xcspin.o: xcspin$(SUFFIX)

$(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcspin$(SUFFIX)

makeparam.o: makeparam$(SUFFIX)

$(FC) $(FFLAGS)$(DEBUG) $(INCS) -c makeparam$(SUFFIX)

makeparam$(SUFFIX): makeparam.F main.F

#

# MIND: I do not have a full dependency list for the include

# and MODULES: here are only the minimal basic dependencies

# if one strucuture is changed then touch_dep must be called

# with the corresponding name of the structure

#

base.o: base.inc base.F

mgrid.o: mgrid.inc mgrid.F

constant.o: constant.inc constant.F

lattice.o: lattice.inc lattice.F

setex.o: setexm.inc setex.F

pseudo.o: pseudo.inc pseudo.F

poscar.o: poscar.inc poscar.F

mkpoints.o: mkpoints.inc mkpoints.F

wave.o: wave.inc wave.F

nonl.o: nonl.inc nonl.F

nonlr.o: nonlr.inc nonlr.F

$(OBJ_HIGH):

$(CPP)

$(FC) $(FFLAGS) $(OFLAG_HIGH) $(INCS) -c $*$(SUFFIX) $(OBJ_NOOPT):

$(CPP)

$(FC) $(FFLAGS) $(INCS) -c $*$(SUFFIX)

fft3dlib_f77.o: fft3dlib_f77.F

$(CPP)

$(F77) $(FFLAGS_F77) -c $*$(SUFFIX)

.F.o:

$(CPP)

$(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)

.F$(SUFFIX):

$(CPP)

$(SUFFIX).o:

$(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)

现说明一下makefile中参数的选择

编译中用到下列数学库：

LAPACK= ../vasp.5.lib/lapack_double.o

BLAS=-L/opt/pgi/linux86/10.0/lib -lblas

BLACS=/opt/pgi/linux86/2010/mpi/mpich/lib

SCA_=/opt/pgi/linux86/2010/mpi/mpich/lib

SCA= $(SCA_)/libscalapack.a \

$(BLACS)/blacsF77init_MPI-LINUX-0.a $(BLACS)/blacs_MPI-LINUX-0.a $(BLACS)/blacsF77init_MPI-LINUX-0.a

其中，lapack用到vasp自带的库，而blas用到pgi自带的库，用于并行编译的库分别是scalapack和blacs，这两个数学库是pgi自带的。

cpp参数如下：

CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \

-Dkind8 -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc \

-DMPI_BLOCK=500 -DPROC_GROUP=8 \

-DRPROMU_DGEMV -DRACCMU_DGEMV \

# -DNGZhalf

#-DwNGZhalf \

其中-DNGZhalf 和-DwNGZhalf \在编译过程中被注释掉，原因是我发现用上这两个参数后，计算会提示内存不够，而同一计算任务不用这两个参数编译，就不出现内存不够的提示。