版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

ddr6021023

至尊木虫 (著名写手)

应助: 33 (小学生)
金币: 18782.1
散金: 1880
红花: 10
帖子: 2788
在线: 1250.1小时
虫号: 1400276
注册: 2011-09-13
性别: GG
专业: 电化学

[求助] vasp并行编译后出现错误，请大家指教

本人新手，在编译vasp后，然后运行mpdroot和mpirun -np 4 vasp ,出现以下结果

[root@localhost precell]# mpirun -np 4 vasp
vasp.4.6.28 25Jul05 complex
vasp.4.6.28 25Jul05 complex
POSCAR found :  1 types and 1 ions
POSCAR found :  1 types and 1 ions
vasp.4.6.28 25Jul05 complex
POSCAR found :  1 types and 1 ions
vasp.4.6.28 25Jul05 complex
POSCAR found :  1 types and 1 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
LDA part: xc-table for Ceperly-Alder, standard interpolation
LDA part: xc-table for Ceperly-Alder, standard interpolation
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
POSCAR, INCAR and KPOINTS ok, starting setup
POSCAR, INCAR and KPOINTS ok, starting setup
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...          1
reading WAVECAR
FFT: planning ...          1
reading WAVECAR
FFT: planning ...          1
reading WAVECAR
FFT: planning ...          1
reading WAVECAR
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
vasp: symbol lookup error: vasp: undefined symbol: zpotrf_
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
vasp: symbol lookup error: vasp: undefined symbol: zpotrf_
vasp: symbol lookup error: vasp: undefined symbol: zpotrf_
vasp: symbol lookup error: vasp: undefined symbol: zpotrf_

请问是怎么一回事呢？？

回复此楼

» 猜你喜欢

垃圾破二本职称评审标准已经有18人回复
职称评审没过，求安慰已经有53人回复
毕业后当辅导员了，天天各种学生超烦已经有5人回复
26申博自荐已经有3人回复
A期刊撤稿已经有4人回复
EST投稿状态问题已经有7人回复

1楼 2011-11-13 16:34:25

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

panjinbo87

木虫 (正式写手)

应助: 2 (幼儿园)
金币: 2819.8
散金: 2562
沙发: 5
帖子: 851
在线: 216.3小时
虫号: 794524
注册: 2009-06-15
性别: GG
专业: 凝聚态物性 II ：电子结构

【答案】应助回帖

ddr6021023(金币+6): 谢谢 2011-11-17 18:45:22

,哈哈，听我的吧，我的方法肯定正确，因为我遇见过~
这是因为你编译的vasp是串行的，你要改成并行。具体做法是Makefile文件中，将并行的命令打开、串行的注释掉，再重编。顺便贴上我的Makefile
.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for P4 systems
#
# The makefile was tested only under Linux on Intel platforms
# (Suse 5.3- Suse 9.0)
# the followin compiler versions have been tested
# 5.0, 6.0, 7.0 and 7.1 (some 8.0 versions seem to fail compiling the code)
# presently we recommend version 7.1 or 7.0, since these
# releases have been used to compile the present code versions
#
# it might be required to change some of library pathes, since
# LINUX installation vary a lot
# Hence check ***ALL**** options in this makefile very carefully
#-----------------------------------------------------------------------
#
# BLAS must be installed on the machine
# there are several options:
# 1) very slow but works:
# retrieve the lapackage from ftp.netlib.org
# and compile the blas routines (BLAS/SRC directory)
# please use g77 or f77 for the compilation. When I tried to
# use pgf77 or pgf90 for BLAS, VASP hang up when calling
# ZHEEV  (however this was with lapack 1.1 now I use lapack 2.0)
# 2) most desirable: get an optimized BLAS
#
# the two most reliable packages around are presently:
# 3a) Intels own optimised BLAS (PIII, P4, Itanium)
#    http://developer.intel.com/software/products/mkl/
# this is really excellent when you use Intel CPU's
#
# 3b) or obtain the atlas based BLAS routines
#    http://math-atlas.sourceforge.net/
# you certainly need atlas on the Athlon, since the  mkl
# routines are not optimal on the Athlon.
# If you want to use atlas based BLAS, check the lines around LIB=
#
# 3c) mindblowing fast SSE2 (4 GFlops on P4, 2.53 GHz)
# Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
#
#-----------------------------------------------------------------------

# all CPP processed fortran files have the extension .f90
SUFFIX=.f90

#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
#FC=ifc
# fortran linker
#FCL=$(FC)

#-----------------------------------------------------------------------
# whereis CPP ?? (I need CPP, can't use gcc with proper options)
# that's the location of gcc for SUSE 5.3
#
#  CPP_ =  /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C
#
# that's probably the right line for some Red Hat distribution:
#
#  CPP_ =  /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C
#
#  SUSE X.X, maybe some Red Hat distributions:

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

#-----------------------------------------------------------------------
# possible options for CPP:
# NGXhalf          charge density reduced in X direction
# wNGXhalf          gamma point only reduced in X direction
# avoidalloc       avoid ALLOCATE if possible
# IFC                work around some IFC bugs
# CACHE_SIZE       1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4
# RPROMU_DGEMV       use DGEMV instead of DGEMM in RPRO (depends on used BLAS)
# RACCMU_DGEMV       use DGEMV instead of DGEMM in RACC (depends on used BLAS)
#-----------------------------------------------------------------------

#CPP    = $(CPP_)  -DHOST=\"LinuxIFC\" \
#       -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc \
#       -DRPROMU_DGEMV  -DRACCMU_DGEMV

#-----------------------------------------------------------------------
# general fortran flags  (there must a trailing blank on this line)
#-----------------------------------------------------------------------

FFLAGS =  -FR -lowercase

#-----------------------------------------------------------------------
# optimization
# we have tested whether higher optimisation improves performance
# -axK  SSE1 optimization,  but also generate code executable on all mach.
#    xK improves performance somewhat on XP, and a is required in order
#    to run the code on older Athlons as well
# -xW SSE2 optimization
# -axW  SSE2 optimization,  but also generate code executable on all mach.
# -tpp6 P3 optimization
# -tpp7 P4 optimization
#-----------------------------------------------------------------------

OFLAG=-O3 -xW -tpp7

OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =

OBJ_NOOPT =
DEBUG  = -FR -O0
INLINE = $(OFLAG)

#-----------------------------------------------------------------------
# the following lines specify the position of BLAS  and LAPACK
# on P4, VASP works fastest with the libgoto library
# so that's what I recommend
#-----------------------------------------------------------------------

# Atlas based libraries
#ATLASHOME= $(HOME)/archives/BLAS_OPT/ATLAS/lib/Linux_P4SSE2/
#BLAS= -L$(ATLASHOME)  -lf77blas -latlas

# use specific libraries (default library path might point to other libraries)
#BLAS= $(ATLASHOME)/libf77blas.a $(ATLASHOME)/libatlas.a

# use the mkl Intel libraries for p4 (www.intel.com)
# mkl.5.1
# set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines
#BLAS=-L/opt/intel/mkl/lib/32 -lmkl_p4  -lpthread

# mkl.5.2 requires also to -lguide library
# set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines
#BLAS=-L/opt/intel/mkl/lib/32 -lmkl_p4 -lguide -lpthread

# even faster Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
BLAS=  /opt/goto/pgi/libgoto_core2p-r1.19.so

# LAPACK, simplest use vasp.4.lib/lapack_double
LAPACK= ../vasp.4.lib/lapack_double.o

# use atlas optimized part of lapack
#LAPACK= ../vasp.4.lib/lapack_atlas.o  -llapack -lcblas

# use the mkl Intel lapack
#LAPACK= -lmkl_lapack

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

#LIB  = -L../vasp.4.lib -ldmy \
   ../vasp.4.lib/linpack_double.o $(LAPACK) \
   $(BLAS)

# options for linking (for compiler version 6.X, 7.1) nothing is required
LINK =-L/opt/intel/fce/9.1.036/lib/ -lsvml
# compiler version 7.0 generates some vector statments which are located
# in the svml library, add the LIBPATH and the library (just in case)
#LINK =  -L/opt/intel/compiler70/ia32/lib/ -lsvml

#-----------------------------------------------------------------------
# fft libraries:
# VASP.4.6 can use fftw.3.0.X (http://www.fftw.org)
# since this version is faster on P4 machines, we recommend to use it
#-----------------------------------------------------------------------

FFT3D = fft3dfurth.o fft3dlib.o
#FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.0.1/lib/libfftw3.a

#=======================================================================
# MPI section, uncomment the following lines
#
# one comment for users of mpich or lam:
# You must *not* compile mpi with g77/f77, because f77/g77
# appends *two* underscores to symbols that contain already an
# underscore (i.e. MPI_SEND becomes mpi_send__).  The pgf90/ifc
# compilers however append only one underscore.
# Precompiled mpi version will also not work !!!
#
# We found that mpich.1.2.1 and lam-6.5.X to lam-7.0.4 are stable
# mpich.1.2.1 was configured with
#  ./configure -prefix=/usr/local/mpich_nodvdbg -fc="pgf77 -Mx,119,0x200000"  \
# -f90="pgf90 " \
# --without-romio --without-mpe -opt=-O \
#
# lam was configured with the line
#  ./configure  -prefix /opt/libs/lam-7.0.4 --with-cflags=-O -with-fc=ifc \
# --with-f77flags=-O --without-romio
#
# please note that you might be able to use a lam or mpich version
# compiled with f77/g77, but then you need to add the following
# options: -Msecond_underscore (compilation) and -g77libs (linking)
#
# !!! Please do not send me any queries on how to install MPI, I will
# certainly not answer them !!!!
#=======================================================================
#-----------------------------------------------------------------------
# fortran linker for mpi: if you use LAM and compiled it with the options
# suggested above,  you can use the following line
#-----------------------------------------------------------------------

FC=mpif90
FCL=$(FC)

#-----------------------------------------------------------------------
# additional options for CPP in parallel version (see also above):
# NGZhalf             charge density reduced in Z direction
# wNGZhalf             gamma point only reduced in Z direction
# scaLAPACK          use scaLAPACK (usually slower on 100 Mbit Net)
#-----------------------------------------------------------------------

CPP = $(CPP_) -DMPI  -DHOST=\"LinuxIFC\" -DIFC \
   -Dkind8 -DNGZhalf -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
   -DMPI_BLOCK=500  \
# -DRPROMU_DGEMV  -DRACCMU_DGEMV

#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply uncomment the line SCA
#-----------------------------------------------------------------------

BLACS=$(HOME)/archives/SCALAPACK/BLACS/
SCA_=$(HOME)/archives/SCALAPACK/SCALAPACK

SCA= $(SCA_)/libscalapack.a  \
$(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a

SCA=

#-----------------------------------------------------------------------
# libraries for mpi
#-----------------------------------------------------------------------

LIB    = -L../vasp.4.lib -ldmy  \
   ../vasp.4.lib/linpack_double.o $(LAPACK) \
   $(SCA) $(BLAS)

# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller
FFT3D = fftmpi.o fftmpi_map.o fft3dlib.o

# fftw.3.0.1 is slighly faster and should be used if available
#FFT3D = fftmpiw.o fftmpi_map.o fft3dlib.o /opt/libs/fftw-3.0.1/lib/libfftw3.a

#-----------------------------------------------------------------------
# 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    setex.o    radial.o  \
      pseudo.o mgrid.o mkpoints.o wave.o    wave_mpi.o  $(BASIC) \
      nonl.o    nonlr.o dfast.o choleski2.o \
      mix.o    charge.o xcgrad.o xcspin.o potex1.o potex2.o  \
      metagga.o  constrmag.o pot.o    cl_shift.o force.o dos.o    elf.o    \
      tet.o    hamil.o steep.o \
      chain.o dyna.o    relativistic.o LDApU.o sphpro.o  paw.o us.o \
      ebs.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  \
      dipol.o xclib.o chgloc.o subrot.o optreal.o davidson.o \
      edtest.o electron.o shm.o    pardens.o  paircorrection.o \
      optics.o constr_cell_relax.o stm.o finite_diff.o \
      elpol.o setlocalpp.o aedens.o

INC=

vasp: $(SOURCE) $(FFT3D) $(INC) main.o
      rm -f vasp
      $(FCL) -o vasp $(LINK) main.o  $(SOURCE) $(FFT3D) $(LIB)
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)

# special rules
#-----------------------------------------------------------------------
# these special rules are cummulative (that is once failed
# in one compiler version, stays in the list forever)
# -tpp5|6|7 P, PII-PIII, PIV
# -xW use SIMD (does not pay of on PII, since fft3d uses double prec)
# all other options do no affect the code performance since -O1 is used
#-----------------------------------------------------------------------

fft3dlib.o : fft3dlib.F
      $(CPP)
      $(FC) -FR -lowercase -O1 -tpp7 -xW -unroll0 -e95 -vec_report3 -c $*$(SUFFIX)
fft3dfurth.o : fft3dfurth.F
      $(CPP)
      $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

radial.o : radial.F
      $(CPP)
      $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

symlib.o : symlib.F
      $(CPP)
      $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

symmetry.o : symmetry.F
      $(CPP)
      $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

dynbr.o : dynbr.F
      $(CPP)
      $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

broyden.o : broyden.F
      $(CPP)
      $(FC) -FR -lowercase -O2 -c $*$(SUFFIX)

us.o : us.F
      $(CPP)
      $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

wave.o : wave.F
      $(CPP)
      $(FC) -FR -lowercase -O0 -c $*$(SUFFIX)

LDApU.o : LDApU.F
      $(CPP)
      $(FC) -FR -lowercase -O2 -c $*$(SUFFIX)

赞一下

回复此楼

20楼2011-11-15 17:58:32

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

查看全部 24 个回答

cenwanglai

荣誉版主 (知名作家)

老和山猥琐派九段

1ST强帖: 5
应助: 46 (小学生)
贵宾: 8.842
金币: 7440.4
散金: 9654
红花: 118
沙发: 23
帖子: 5306
在线: 1961.4小时
虫号: 537452
注册: 2008-04-01
性别: GG
专业: 理论和计算化学
管辖: 仿真模拟

【答案】应助回帖

★
mazuju028(金币+1): 谢谢交流 2011-11-13 21:59:58

似乎运行的是串行的。运行了四个

赞一下(1人)

回复此楼

2楼2011-11-13 17:04:04

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

ddr6021023

至尊木虫 (著名写手)

应助: 33 (小学生)
金币: 18782.1
散金: 1880
红花: 10
帖子: 2788
在线: 1250.1小时
虫号: 1400276
注册: 2011-09-13
性别: GG
专业: 电化学

引用回帖:

2楼: Originally posted by cenwanglai at 2011-11-13 17:04:04:
似乎运行的是串行的。运行了四个

可是即使是运行。／vasp,也会出现下面
vasp.4.6.28 25Jul05 complex
POSCAR found : 1 types and 1 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... 1
reading WAVECAR
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
vasp: symbol lookup error: vasp: undefined symbol: zpotrf_
这样的错误，请问是为什么呢？？？

赞一下

回复此楼

3楼2011-11-13 17:24:39

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

fzx2008

荣誉版主 (著名写手)

1ST强帖: 9
应助: 272 (大学生)
贵宾: 1.045
金币: 21814.1
散金: 710
红花: 33
沙发: 1
帖子: 1808
在线: 1601小时
虫号: 621341
注册: 2008-10-09
性别: GG
专业: 凝聚态物性 II ：电子结构
管辖: 第一性原理

【答案】应助回帖

★
mazuju028(金币+1): 谢谢交流 2011-11-13 22:00:06

看看INCAR中是否读取波函数了

赞一下(1人)

回复此楼

4楼2011-11-13 17:31:14

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

查看全部 24 个回答