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piaoxue001

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[交流] 【求助】vasp编译问题请高手指教

各位VASPer：
   大家好。
      近几日修改makefile文件之后make
rm -f vasp
mpiifort -o vasp  main.o  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  symmetry.o symlib.o lattlib.o  random.o 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  dimer.o  dynmat.o  neb.o  lanczos.o instanton.o sd.o    cg.o qm.o lbfgs.o bfgs.o fire.o opt.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 fftmpiw.o fftmpi_map.o  fft3dlib.o  /opt/intel/mkl/10.1.1.019/lib/em64t/libfftw3xf_intel.a -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o -L/opt/intel/mkl/10.1.1.019/lib/em64t -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread  -L/opt/intel/mkl/10.1.1.019/lib/em64t -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread

应该是编译成功吧。我已经在用户.bashrc中修改环境变量，但是运行时problem with execution of vasp.tst on localhost localdomain [Erron 2]  No such  file or directory
现在这个问体已经解决，谢谢各位。但是运行文件的时候又出现running on 4 nodes
distr:  one band on 1 nodes, 4 groups
vasp.4.6.28 25Jul05 complex
POSCAR found :  2 types and 5 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ...          1
rank 0 in job 6  localhost.localdomain_57664 caused collective abort of all ranks
  exit status of rank 0: killed by signal 7

[ Last edited by piaoxue001 on 2010-11-26 at 16:16 ]

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