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

雁儿霏霏

木虫 (正式写手)

应助: 2 (幼儿园)
金币: 2645.4
散金: 90
红花: 7
帖子: 883
在线: 160.1小时
虫号: 934537
注册: 2009-12-28
性别: MM
专业: 无机纳米化学

[求助] vasp编译，编译结尾出现错误，请各位大师指教！谢谢！

vasp编译，严格按照http://muchong.com/bbs/viewthread.php?tid=10728477的方法，今编译结尾出现错误如下：
请各位大师指教！谢谢！（另外工作站中同时存在ifort 2011版和2013版，不知道是否跟着有关系）

rm -f vasp
mpif90 -mkl -o vasp 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 mgrid.o xclib.o vdw_nl.o xclib_grad.o radial.o pseudo.o gridq.o ebs.o mkpoints.o wave.o wave_mpi.o wave_high.o spinsym.o symmetry.o symlib.o lattlib.o random.o nonl.o nonlr.o nonl_high.o dfast.o choleski2.o mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o constrmag.o cl_shift.o relativistic.o LDApU.o paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o rhfatm.o hyperfine.o paw.o mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o solvation.o pot.o dos.o elf.o tet.o tetweight.o hamil_rot.o chain.o dyna.o k-proj.o sphpro.o us.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.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_multipole.o fock.o mkpoints_change.o subrot_cluster.o sym_grad.o mymath.o npt_dynamics.o subdftd3.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o hamil_high.o nmr.o pead.o subrot.o subrot_scf.o paircorrection.o force.o pwlhf.o gw_model.o optreal.o steep.o rmm-diis.o davidson.o david_inner.o electron.o rot.o electron_all.o shm.o pardens.o optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o hamil_lr.o rmm-diis_lr.o subrot_lr.o lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o linear_optics.o setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o gauss_quad.o m_unirnk.o varpro.o minimax.o mlwf.o ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o bse_te.o bse.o acfdt.o chi.o sydmat.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o linear_response.o lcao_bare.o wnpr.o dmft.o auger.o dmatrix.o fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/fftw/lib/libfftw3_mpi.a main.o  -Llib -ldmy /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_scalapack_lp64.a /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_scalapack_ilp64.a -L/opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64 -lmkl_blacs_openmpi_lp64 -L/opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -L/opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread
mpi.o: In function `mpimy_mp_m_divide_shmem_':
mpi.f90:(.text+0x677): undefined reference to `getshmem_'
mpi.f90:(.text+0x69e): undefined reference to `attachshmem_'
mpi.f90:(.text+0x809): undefined reference to `detachshmem_'
mpi.f90:(.text+0x81e): undefined reference to `destroyshmem_'
wave.o: In function `wave_mp_newwav_shmem_':
wave.f90:(.text+0x6fd7): undefined reference to `attachshmem_'
wave.f90:(.text+0x710d): undefined reference to `attachshmem_'
wave.f90:(.text+0x725e): undefined reference to `getshmem_'
wave.f90:(.text+0x728c): undefined reference to `getshmem_'
wave.o: In function `wave_mp_delwav_shmem_':
wave.f90:(.text+0x7847): undefined reference to `detachshmem_'
wave.f90:(.text+0x78ad): undefined reference to `destroyshmem_'
pead.o: In function `pead_mp_dpsi_dk_berry_':
pead.f90:(.text+0xff56): undefined reference to `zgeco_'
pead.f90:(.text+0xffc5): undefined reference to `zgedi_'
pead.o: In function `pead_mp_imlndet_':
pead.f90:(.text+0x17ee5): undefined reference to `zgeco_'
pead.f90:(.text+0x17f47): undefined reference to `zgedi_'
pead.o: In function `pead_mp_dets_':
pead.f90:(.text+0x1846b): undefined reference to `zgeco_'
pead.f90:(.text+0x184c5): undefined reference to `zgedi_'
elpol.o: In function `elpol_mp_berry_':
elpol.f90:(.text+0x7443): undefined reference to `zgeco_'
elpol.f90:(.text+0x748f): undefined reference to `zgedi_'
chi_base.o: In function `chi_base_mp_add_xi_':
chi_base.f90:(.text+0x3272): undefined reference to `locksem_'
chi_base.f90:(.text+0x37e2): undefined reference to `unlocksem_'
chi_base.o: In function `chi_base_mp_allocate_responsefun_shmem_':
chi_base.f90:(.text+0x14ee0): undefined reference to `getsem_'
chi_base.f90:(.text+0x14f46): undefined reference to `getshmem_error_'
chi_base.f90:(.text+0x15053): undefined reference to `attachshmem_'
chi_base.f90:(.text+0x1513a): undefined reference to `destroyshmem_'
chi_base.o: In function `chi_base_mp_deallocate_responsefun_':
chi_base.f90:(.text+0x1605e): undefined reference to `detachshmem_'
chi_base.f90:(.text+0x1608c): undefined reference to `destroysem_'
chi_base.o: In function `chi_base_mp_clean_responsefunction_cache_':
chi_base.f90:(.text+0x16c52): undefined reference to `locksem_'
chi_base.f90:(.text+0x170ba): undefined reference to `unlocksem_'
chi_base.o: In function `chi_base_mp_do_pot_hilbert_table_':
chi_base.f90:(.text+0x28283): undefined reference to `locksem_'
chi_base.f90:(.text+0x283df): undefined reference to `unlocksem_'
chi_base.o: In function `chi_base_mp_merge_frequ_':
chi_base.f90:(.text+0x286a6): undefined reference to `locksem_'
chi_base.f90:(.text+0x2877b): undefined reference to `unlocksem_'
auger.o: In function `auger_mp_allocate_wavefun_shmem_':
auger.f90:(.text+0xd79): undefined reference to `getshmem_'
auger.f90:(.text+0xe4d): undefined reference to `attachshmem_'
auger.f90:(.text+0xf88): undefined reference to `getshmem_'
auger.f90:(.text+0x1026): undefined reference to `attachshmem_'
auger.o: In function `auger_mp_deallocate_wavefun_shmem_':
auger.f90:(.text+0x122e): undefined reference to `detachshmem_'
auger.f90:(.text+0x1251): undefined reference to `destroyshmem_'
auger.f90:(.text+0x1275): undefined reference to `detachshmem_'
auger.f90:(.text+0x1298): undefined reference to `destroyshmem_'
make[2]: *** [vasp] 错误 1
make[2]: Leaving directory `/root/桌面/vaspcode/vasp.5.4.1/build/std'
cp: 无法获取"vasp" 的文件状态(stat): 没有那个文件或目录
make[1]: *** [all] 错误 1
make[1]: Leaving directory `/root/桌面/vaspcode/vasp.5.4.1/build/std'
make: *** [std] 错误 2

附makefile.include

# Precompiler options
#CPP_OPTIONS= -DMPI -DHOST=\"IFC91_ompi\" -DIFC \
         -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
         -DMPI_BLOCK=8000 -DscaLAPACK -Duse_collective \
         -DnoAugXCmeta -Duse_bse_te \
         -Duse_shmem -Dtbdyn
CPP_OPTIONS= -DMPI -DHOST=\"LinuxIFC\" -DIFC \
         -DCACHE_SIZE=8000 -DPGF90 -Davoidalloc \
         -DMPI_BLOCK=8000 -DscaLAPACK -Duse_collective \
         -DnoAugXCmeta -Duse_bse_te \
         -Duse_shmem -Dtbdyn -DRPROMU_DGEMV -DRACCMU_DGEMV

CPP       = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)

FC       = mpif90
FCL       = mpif90 -mkl

FREE    = -free -names lowercase

#FFLAGS    = -assume byterecl
FFLAGS    = -assume byterecl -FR -heap-arrays
#OFLAG    = -O2
OFLAG    = -O1 -ip
OFLAG_IN = $(OFLAG)
#DEBUG    = -O0
DEBUG    = -O0 -FR

MKLROOT =/opt/intel/composer_xe_2011_sp1.6.233/mkl
MKL_PATH = $(MKLROOT)/lib/intel64
BLAS    =-L$(MKL_PATH) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread
LAPACK    =-L$(MKL_PATH) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread
#BLACS    = -lmkl_blacs_openmpi_lp64
BLACS    =-L$(MKL_PATH) -lmkl_blacs_openmpi_lp64
SCALAPACK  = $(MKL_PATH)/libmkl_scalapack_lp64.a $(MKL_PATH)/libmkl_scalapack_ilp64.a $(BLACS)

#OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o \
         $(MKLROOT)/interfaces/fftw3xf/libfftw3xf_gnu.a
OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/fftw/lib/libfftw3_mpi.a
INCS    =-I/opt/fftw/include

LLIBS    = $(SCALAPACK) $(LAPACK) $(BLAS)

OBJECTS_O1 += fft3dfurth.o fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O2 += fft3dlib.o

# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB    = $(FC)
CC_LIB    = icc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)

OBJECTS_LIB= linpack_double.o getshmem.o

# Normally no need to change this
SRCDIR    = ../../src
BINDIR    = ../../bin

回复此楼