版塊導(dǎo)航: 正在加載中...

應(yīng)《網(wǎng)絡(luò)安全法》要求，自2017年10月1日起，未進(jìn)行實(shí)名認(rèn)證將不得使用互聯(lián)網(wǎng)跟帖服務(wù)。為保障您的帳號(hào)能夠正常使用，請(qǐng)盡快對(duì)帳號(hào)進(jìn)行手機(jī)號(hào)驗(yàn)證，感謝您的理解與支持！

24小時(shí)熱門版塊排行榜

返回列表

victemww

木蟲 (小有名氣)

應(yīng)助: 0 (幼兒園)
金幣: 1933.1
散金: 100
紅花: 2
帖子: 107
在線: 198.7小時(shí)
蟲號(hào): 2143179
注冊(cè): 2012-11-23
專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)

[求助] vasp5.2編譯出錯(cuò):compilation aborted for xcgrad.f90 (code 1)

蟲友好：
我在編譯vasp5.2時(shí)遇到問(wèn)題，向大家請(qǐng)教！
系統(tǒng)：
--Gnome 2.28.2
--Intel Fortran and MKL (composer_xe_2011_sp1.7.256)
--Openmpi 1.5.4
--vasp 5.2

Error messages:

CODE:

mpif90 -FR -lowercase -assume byterecl -I/opt/intel/composer_xe_2011_sp1.7.256/mkl/include/fftw -i_dynamic -O3   -c xcgrad.f90

ifort: command line remark #10010: option '-lowercase' is deprecated and will be removed in a future release. See '-help deprecated'

xcgrad.f90(169): error #6460: This is not a field name that is defined in the encompassing structure.   [NODE_ME]

      NODE_ME=GRIDC%COMM%NODE_ME

-------------------------^

xcgrad.f90(170): error #6460: This is not a field name that is defined in the encompassing structure.   [IONODE]

      IONODE =GRIDC%COMM%IONODE

-------------------------^

compilation aborted for xcgrad.f90 (code 1)

make: *** [xcgrad.o] Error 1

Makefile content:

CODE:

.SUFFIXES: .inc .f .f90 .F

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

# all CPP processed fortran files have the extension .f90

SUFFIX=.f90

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

# fortran compiler and linker

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

FC=mpif90

# 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)

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

                                      -Dkind8 -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \

                                                             -DMPI_BLOCK=8000 \

                                                                              -DRPROMU_DGEMV  -DRACCMU_DGEMV  -DscaLAPACK

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

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

# byterecl is strictly required for ifc, since otherwise

# the WAVECAR file becomes huge

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

FFLAGS =  -FR -lowercase -assume byterecl -I/opt/intel/composer_xe_2011_sp1.7.256/mkl/include/fftw -i_dynamic

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

# 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

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

# ifc.9.1, ifc.10.1 recommended

OFLAG=-O3

OFLAG_HIGH = $(OFLAG)

OBJ_HIGH = 

OBJ_NOOPT = 

DEBUG  = -FR -O0

INLINE = $(OFLAG)

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

# the following lines specify the position of BLAS  and LAPACK

# VASP works fastest with the libgoto library

# so that's what we recommend

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

# mkl.10.0

# set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines

MKLINCLUDE=/opt/intel/composer_xe_2011_sp1.7.256/mkl/include/intel64/lp64

MKLPATH=/opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64

BLAS=-L${MKLPATH} -I${MKLINCLUDE} -L${MKLPATH} -lmkl_blas95_lp64 -Wl,--start-group ${MKLPATH}/libmkl_intel_lp64.a ${MKLPATH}/libmkl_blacs_openmpi_lp64.a ${MKLPATH}/libmkl_sequential.a ${MKLPATH}/libmkl_core.a -Wl,--end-group -lpthread

LAPACK= -L${MKLPATH} -lmkl_intel_lp64  -lmkl_sequential -lmkl_core -lpthread

# even faster for VASP Kazushige Goto's BLAS

# http://www.cs.utexas.edu/users/kgoto/signup_first.html

# parallel goto version requires sometimes -libverbs

#BLAS=  /opt/libs/libgoto/libgoto.so

# LAPACK, simplest use vasp.5.lib/lapack_double

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

# use the mkl Intel lapack

#LAPACK= -lmkl_lapack

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

#LIB  = -L../vasp.5.lib -ldmy \

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

#     $(BLAS)

# options for linking, nothing is required (usually)

LINK    = 

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

SCA=${MKLPATH}/libmkl_scalapack_lp64.a ${MKLPATH}/libmkl_solver_lp64_sequential.a -Wl,--start-group ${MKLPATH}/libmkl_intel_lp64.a ${MKLPATH}/libmkl_sequential.a ${MKLPATH}/libmkl_core.a ${MKLPATH}/libmkl_blacs_openmpi_lp64.a -Wl,--end-group -lpthread

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

# libraries for mpi

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

LIB     = -L../vasp.5.lib -ldmy  \

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

      $(SCA) $(BLAS)

# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller

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

# alternatively: fftw.3.1.X is slighly faster and should be used if available

FFT3D   = fftmpi.o fftmpi_map.o fftw3d.o fft3dlib.o  opt/intel/mkl/interfaces/fftw3xf/libfftw3xf_intel.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       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)

# 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 -O2 -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)

wave_mpi.o : wave_mpi.F

        $(CPP)

        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

wave.o : wave.F

        $(CPP)

        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

dynbr.o : dynbr.F

        $(CPP)

        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

asa.o : asa.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)

LDApU.o : LDApU.F

        $(CPP)

        $(FC) -FR -lowercase -O2 -c $*$(SUFFIX)

我自己查詢過(guò)問(wèn)題，很多給出的可能原因是Openmpi沒有安裝好，或者路徑不對(duì)，但是我which ifort, mpif90都有路徑，profile里也export了openmpi路徑，不知到怎么去解決這個(gè)問(wèn)題，感謝回復(fù)！

[ Last edited by victemww on 2013-8-13 at 13:52 ]

回復(fù)此樓

» 猜你喜歡

一志愿河北工業(yè)大學(xué)0817化工278分求調(diào)劑已經(jīng)有3人回復(fù)
化學(xué)308分求調(diào)劑已經(jīng)有3人回復(fù)
085600材料與化工調(diào)劑已經(jīng)有11人回復(fù)
335分 | 材料與化工專碩 | GPA 4.07 | 有科研經(jīng)歷已經(jīng)有3人回復(fù)
一志愿武理材料工程348求調(diào)劑已經(jīng)有9人回復(fù)
279分求調(diào)劑一志愿211 已經(jīng)有18人回復(fù)
0703化學(xué)求調(diào)劑已經(jīng)有5人回復(fù)
材料292調(diào)劑已經(jīng)有3人回復(fù)
一志愿陜師大生物學(xué)071000，298分，求調(diào)劑已經(jīng)有3人回復(fù)
306求0703調(diào)劑一志愿華中師范已經(jīng)有7人回復(fù)

1樓 2013-08-13 13:50:48

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

智能機(jī)器人

Robot (super robot)

我們都愛小木蟲

找到一些相關(guān)的精華帖子，希望有用哦~

新手vasp編譯不過(guò)，請(qǐng)指教～已經(jīng)有17人回復(fù)
vasp5.2.2計(jì)算大體系出錯(cuò) 已經(jīng)有9人回復(fù)
關(guān)于超級(jí)計(jì)算機(jī)的安裝權(quán)限問(wèn)題：不能用sudo命令，該如何是好？已經(jīng)有18人回復(fù)
[VASP編譯]五 Makefile中fortran Flags的解釋已經(jīng)有18人回復(fù)
VASP 4.6 安裝出錯(cuò)？？？？？在線等已經(jīng)有20人回復(fù)
vasp 4.6 并行安裝問(wèn)題已經(jīng)有15人回復(fù)
編譯vasp的lib時(shí)就出錯(cuò)，求指點(diǎn) 已經(jīng)有22人回復(fù)
vasp5.2 openmpi+intel+mkl編譯，能量正值問(wèn)題已經(jīng)有7人回復(fù)
cp2k并行編譯出錯(cuò) 已經(jīng)有3人回復(fù)
VASP 5.2 集群編譯錯(cuò)誤 undefined reference to `MAIN__' 已經(jīng)有8人回復(fù)
vasp 編譯出錯(cuò) （求助）已經(jīng)有9人回復(fù)
vasp5.2編譯完成沒有問(wèn)題，但是在運(yùn)行時(shí)出現(xiàn)killed by signal 11，請(qǐng)問(wèn)是什么原因？已經(jīng)有4人回復(fù)
vasp5.2 并行編譯如何修改makefile 已經(jīng)有5人回復(fù)
編譯VASP報(bào)錯(cuò)，求解釋！已經(jīng)有16人回復(fù)
【求助】vasp安裝編譯錯(cuò)誤，請(qǐng)大家?guī)兔聪履抢锍鲥e(cuò)了。已經(jīng)有6人回復(fù)
【求助成功】Vasp 5.2.11編譯出錯(cuò) 已經(jīng)有10人回復(fù)
【求助】VASP5.2 編譯出錯(cuò)make: *** [vasp] 錯(cuò)誤 1,請(qǐng)大家?guī)兔Ψ治龇治?謝謝已經(jīng)有7人回復(fù)
【求助成功】vasp5.2并行安裝不上已經(jīng)有18人回復(fù)
【分享】vasp2cif.f90 for vasp5.2 已經(jīng)有4人回復(fù)
【求助】求助 vasp.4.6安裝問(wèn)題已經(jīng)有4人回復(fù)

點(diǎn)擊這里搜索更多相關(guān)資源

科研從小木蟲開始，人人為我，我為人人

相關(guān)版塊跳轉(zhuǎn) 我要訂閱樓主 victemww 的主題更新