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zhangkun7581

金虫 (正式写手)

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虫号: 705678
注册: 2009-02-21
专业: 胶体与界面化学

[交流] 【求助】vasp单机并行安装

我用的是pgf90
mpich 并行编译出现错误
PGF90-S-0142-node_me is not a member of this RECORD (mgrid.f: 645)
PGF90-S-0142-ncpu is not a member of this RECORD (mgrid.f: 645)
  0 inform, 0 warnings, 2 severes, 0 fatal for set_rl_grid
PGF90-S-0142-node_me is not a member of this RECORD (mgrid.f: 1363)
PGF90-S-0142-ionode is not a member of this RECORD (mgrid.f: 1364)
  0 inform, 0 warnings, 2 severes, 0 fatal for sum_rc
PGF90-S-0142-node_me is not a member of this RECORD (mgrid.f: 1397)
PGF90-S-0142-ionode is not a member of this RECORD (mgrid.f: 1398)
  0 inform, 0 warnings, 2 severes, 0 fatal for sum_in
PGF90-S-0142-node_me is not a member of this RECORD (mgrid.f: 1431)
PGF90-S-0142-ionode is not a member of this RECORD (mgrid.f: 1432)
  0 inform, 0 warnings, 2 severes, 0 fatal for sum_rl
是怎么回事呢望高人指导

[ Last edited by zhangkun7581 on 2009-6-19 at 18:05 ]

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1楼2009-06-19 17:10:07

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zhangkun7581

金虫 (正式写手)

应助: 0 (幼儿园)
金币: 156.5
散金: 698
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在线: 287.2小时
虫号: 705678
注册: 2009-02-21
专业: 胶体与界面化学

我的makeffile

.SUFFIXES: .inc .f .f90 .F

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

  # Makefile for Portland Group F90/HPF compiler release 3.0-1, 3.1

  # and release 1.7

  # (http://www.pgroup.com/ & ftp://ftp.pgroup.com/x86/, you need

  # to order the HPF/F90 suite)

  # we have found no noticable performance differences between

  # any of the releases, even Athlon or PIII optimisation does

  # not seem to improve performance

  #

  # The makefile was tested only under Linux on Intel platforms

  # (Suse X,X)

  #

  # 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

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

  #

  # Mind that some Linux distributions (Suse 6.1) have a bug in

  # libm causing small errors in the error-function (total energy

  # is therefore wrong by about 1meV/atom). The recommended

  # solution is to update libc.

  #

  # Mind that some Linux distributions (Suse 6.1) have a bug in

  # libm causing small errors in the error-function (total energy

  # is therefore wrong by about 1meV/atom). The recommended

  # solution is to update libc.

  #

  # 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

  # for a list of optimized BLAS try

  # http://www.kachinatech.com/~hjjou/scilib/opt_blas.html

  #

  # 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.

  #

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

  # all CPP processed fortran files have the extension .f

  SUFFIX=.f

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

  # fortran compiler and linker

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

  #FC=pgf90

  # 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 6.X, maybe some Red Hat distributions:

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

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

  # possible options for CPP:

  # 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 P4

  # RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (usually faster)

  # RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (faster on P4)

  # **** definitely use -DRACCMU_DGEMV if you use the mkl library

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

  #CPP = $(CPP_) -DHOST=\"LinuxPgi\" \

  # -Dkind8 -DNGXhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc \

  # -DRPROMU_DGEMV

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

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

  # the -Mx,119,0x200000 is required if you use older pgf90 versions

  # on a more recent LINUX installation

  # the option will not do any harm on other 3.X pgf90 distributions

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

  FFLAGS = -Mfree -Mx,119,0x200000

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

  # optimization,

  # we have tested whether higher optimisation improves

  # the performance, and found no improvements with -O3-5 or -fast

  # (even on Athlon system, Athlon specific optimistation worsens performance)

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

  OFLAG = -O2 -tp p6

  OFLAG_HIGH = $(OFLAG)

  OBJ_HIGH =

  OBJ_NOOPT =

  DEBUG = -g -O0

  INLINE = $(OFLAG)



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

  # the following lines specify the position of BLAS and LAPACK

  # what you chose is very system dependent

  # P4: VASP works fastest with Intels mkl performance library

  # Athlon: Atlas based BLAS are presently the fastest

  # P3: no clue

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

  # Atlas based libraries

  ATLASHOME=/home/zhangkun/Linux_P4SSE2/lib

  BLAS= -L$(ATLASHOME) -lf77blas -latlas

  # use specific libraries (default library path points to other libraries)

  #BLAS= $(ATLASHOME)/libf77blas.a $(ATLASHOME)/libatlas.a

  # use the mkl Intel libraries for p4 (www.intel.com)

  #BLAS=-L/home/bshan/SRC/VASP/mkl/8.0.1/lib/32 -lmkl_p4 -lpthread

  # 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=-L/home/bshan/SRC/VASP/mkl/8.0.1/lib/32 -lmkl_lapack



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

  LIB = -L../vasp.4.lib -ldmy \

../vasp.4.lib/linpack_double.o $(LAPACK) \

$(BLAS)

  # options for linking (none required)

  LINK =

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

  # fft libraries:

  # VASP.4.5 can use FFTW (http://www.fftw.org)

  # since the FFTW is very slow for radices 2^n the fft3dlib is used

  # in these cases

  # if you use fftw3d you need to insert -lfftw in the LIB line as well

  # please do not send us any querries reltated to FFTW (no support)

  # if it fails, use fft3dlib

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

  #FFT3D = fft3dfurth.o fft3dlib.o

  #FFT3D = fftw3d+furth.o fft3dlib.o



  #=======================================================================

  # 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

  # compiler however appends only one underscore.

  # Precompiled mpi version will also not work !!!

  #

  # We found that mpich.1.2.1 and lam-6.5.X are stable

  # mpich.1.2.1 was configured with

  # ./configure -prefix=/usr/local/mpich_nodvdbg -fc="pgf77 -Mx,119,0x200000" \

  # -f90="pgf90 -Mx,119,0x200000" \

  # --without-romio --without-mpe -opt=-O \

  #

  # lam was configured with the line

  # ./configure -prefix /usr/local/lam-6.5.X --with-cflags=-O -with-fc=pgf90 \

  # --with-f77flags=-O --without-romio

  #

  # lam was generally faster and we found an average communication

  # band with of roughly 160 MBit/s (full duplex)

  #

  # 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 lines

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



  FC=pgf90

  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=\"LinuxPgi\" \

-Dkind8 -DNGZhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc -DRPROMU_DGEMV

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

  # location of SCALAPACK

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

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

  BLACS=/usr/local/BLACS_lam

  SCA_= /usr/local/SCALAPACK_lam

  #SCA= $(SCA_)/scalapack_LINUX.a $(SCA_)/pblas_LINUX.a $(SCA_)/tools_LINUX.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: only option fftmpi.o with fft3dlib of Juergen Furthmueller

  FFT3D = fftmpi.o fftmpi_map.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 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

  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)

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2楼2009-06-19 17:12:49

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