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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » 其他 » 【其他】在线答疑:VASP的问题
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贺仪

铁杆木虫 (著名写手)
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Originally posted by zzy870720z at 2010-08-13 10:01:46:


对，是em64t里面的文件libmkl_intel_lp64.so等等
你需要指定这些库的链接

我都试过了 提示：
lapack_double.f:(.text+0x385d): undefined reference to `ztrmm_'
lapack_double.f:(.text+0x38fd): undefined reference to `zgemm_'
lapack_double.f:(.text+0x39a1): undefined reference to `ztrmm_'
lapack_double.f:(.text+0x3c69): undefined reference to `zcopy_'
lapack_double.f:(.text+0x3d2d): undefined reference to `ztrmm_'
lapack_double.f:(.text+0x3e07): undefined reference to `zgemm_'
lapack_double.f:(.text+0x3e80): undefined reference to `ztrmm_'
lapack_double.f:(.text+0x3f59): undefined reference to `zgemm_'
lapack_double.f:(.text+0x3fd2): undefined reference to `ztrmm_'
../vasp.5.lib/lapack_double.o: In function `dgghrd_':
lapack_double.f:(.text+0x38f1e): undefined reference to `drot_'
lapack_double.f:(.text+0x38faa): undefined reference to `drot_'
lapack_double.f:(.text+0x3901c): undefined reference to `drot_'
lapack_double.f:(.text+0x39148): undefined reference to `drot_'
lapack_double.f:(.text+0x391bb): undefined reference to `drot_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x3922e): more undefined references to `drot_' follow
../vasp.5.lib/lapack_double.o: In function `dtgevc_':
lapack_double.f:(.text+0x422fd): undefined reference to `dgemv_'
../vasp.5.lib/lapack_double.o: In function `dggbak_':
lapack_double.f:(.text+0x44df6): undefined reference to `dscal_'
lapack_double.f:(.text+0x44e6c): undefined reference to `dscal_'
lapack_double.f:(.text+0x44f85): undefined reference to `dswap_'
lapack_double.f:(.text+0x45043): undefined reference to `dswap_'
lapack_double.f:(.text+0x45100): undefined reference to `dswap_'
lapack_double.f:(.text+0x451be): undefined reference to `dswap_'
../vasp.5.lib/lapack_double.o: In function `dgetf2_':
lapack_double.f:(.text+0x4530e): undefined reference to `idamax_'
lapack_double.f:(.text+0x453c9): undefined reference to `dswap_'
lapack_double.f:(.text+0x45460): undefined reference to `dscal_'
lapack_double.f:(.text+0x4554e): undefined reference to `dger_'
../vasp.5.lib/lapack_double.o: In function `zstein_':
lapack_double.f:(.text+0x46226): undefined reference to `dcopy_'
lapack_double.f:(.text+0x4626d): undefined reference to `dcopy_'
lapack_double.f:(.text+0x462b3): undefined reference to `dcopy_'
lapack_double.f:(.text+0x4635f): undefined reference to `dasum_'
lapack_double.f:(.text+0x463f0): undefined reference to `dscal_'
lapack_double.f:(.text+0x46640): undefined reference to `idamax_'
lapack_double.f:(.text+0x466e5): undefined reference to `dnrm2_'
lapack_double.f:(.text+0x4673d): undefined reference to `idamax_'
lapack_double.f:(.text+0x467b3): undefined reference to `dscal_'
../vasp.5.lib/lapack_double.o: In function `zgetf2_':
lapack_double.f:(.text+0x4740f): undefined reference to `izamax_'
lapack_double.f:(.text+0x4752b): undefined reference to `zswap_'
lapack_double.f:(.text+0x4766b): undefined reference to `zscal_'
lapack_double.f:(.text+0x47766): undefined reference to `zgeru_'
../vasp.5.lib/lapack_double.o: In function `ztrtri_':
lapack_double.f:(.text+0x4816f): undefined reference to `ztrmm_'
lapack_double.f:(.text+0x48226): undefined reference to `ztrsm_'
lapack_double.f:(.text+0x4842d): undefined reference to `ztrmm_'
lapack_double.f:(.text+0x48506): undefined reference to `ztrsm_'
../vasp.5.lib/lapack_double.o: In function `zggbal_':
lapack_double.f:(.text+0x491ff): undefined reference to `zswap_'
lapack_double.f:(.text+0x49285): undefined reference to `zswap_'
lapack_double.f:(.text+0x49301): undefined reference to `zswap_'
lapack_double.f:(.text+0x4935c): undefined reference to `zswap_'
lapack_double.f:(.text+0x4998c): undefined reference to `ddot_'
lapack_double.f:(.text+0x499f0): undefined reference to `ddot_'
lapack_double.f:(.text+0x49bfd): undefined reference to `dscal_'
lapack_double.f:(.text+0x49c35): undefined reference to `dscal_'
lapack_double.f:(.text+0x49c8a): undefined reference to `daxpy_'
lapack_double.f:(.text+0x49cda): undefined reference to `daxpy_'
lapack_double.f:(.text+0x4a228): undefined reference to `ddot_'
lapack_double.f:(.text+0x4a284): undefined reference to `ddot_'
lapack_double.f:(.text+0x4a49b): undefined reference to `daxpy_'
lapack_double.f:(.text+0x4a50b): undefined reference to `daxpy_'
lapack_double.f:(.text+0x4a6a2): undefined reference to `izamax_'
lapack_double.f:(.text+0x4a7a1): undefined reference to `izamax_'
lapack_double.f:(.text+0x4aa01): undefined reference to `izamax_'
lapack_double.f:(.text+0x4aabf): undefined reference to `izamax_'
lapack_double.f:(.text+0x4ad62): undefined reference to `zdscal_'
lapack_double.f:(.text+0x4adcb): undefined reference to `zdscal_'
lapack_double.f:(.text+0x4ae4a): undefined reference to `zdscal_'
lapack_double.f:(.text+0x4ae8f): undefined reference to `zdscal_'
../vasp.5.lib/lapack_double.o: In function `zhgeqz_':
lapack_double.f:(.text+0x4ca4d): undefined reference to `zscal_'
lapack_double.f:(.text+0x4ca8e): undefined reference to `zscal_'
lapack_double.f:(.text+0x4cbef): undefined reference to `zscal_'
lapack_double.f:(.text+0x4ea4d): undefined reference to `zscal_'
lapack_double.f:(.text+0x4eab9): undefined reference to `zscal_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x4ec35): more undefined references to `zscal_' follow
../vasp.5.lib/lapack_double.o: In function `ztgevc_':
lapack_double.f:(.text+0x559cc): undefined reference to `zgemv_'
lapack_double.f:(.text+0x57a4c): undefined reference to `zgemv_'
../vasp.5.lib/lapack_double.o: In function `zggbak_':
lapack_double.f:(.text+0x58149): undefined reference to `zdscal_'
lapack_double.f:(.text+0x581c4): undefined reference to `zdscal_'
lapack_double.f:(.text+0x582e7): undefined reference to `zswap_'
lapack_double.f:(.text+0x583af): undefined reference to `zswap_'
lapack_double.f:(.text+0x58476): undefined reference to `zswap_'
lapack_double.f:(.text+0x5853e): undefined reference to `zswap_'
../vasp.5.lib/lapack_double.o: In function `zhegv_':
lapack_double.f:(.text+0x58cba): undefined reference to `ztrsm_'
lapack_double.f:(.text+0x58d66): undefined reference to `ztrmm_'
../vasp.5.lib/lapack_double.o: In function `dsyevx_':
lapack_double.f:(.text+0x595ea): undefined reference to `dscal_'
lapack_double.f:(.text+0x59668): undefined reference to `dscal_'
lapack_double.f:(.text+0x5982e): undefined reference to `dcopy_'
lapack_double.f:(.text+0x59896): undefined reference to `dcopy_'
lapack_double.f:(.text+0x599b3): undefined reference to `dcopy_'
lapack_double.f:(.text+0x59d3a): undefined reference to `dscal_'
lapack_double.f:(.text+0x59ef9): undefined reference to `dswap_'
../vasp.5.lib/lapack_double.o: In function `dsygv_':
lapack_double.f:(.text+0x5a3d2): undefined reference to `dtrsm_'
lapack_double.f:(.text+0x5a47e): undefined reference to `dtrmm_'
../vasp.5.lib/lapack_double.o: In function `dtrtri_':
lapack_double.f:(.text+0x5a8a6): undefined reference to `dtrmm_'
lapack_double.f:(.text+0x5a95a): undefined reference to `dtrsm_'
lapack_double.f:(.text+0x5ab52): undefined reference to `dtrmm_'
lapack_double.f:(.text+0x5ac25): undefined reference to `dtrsm_'
../vasp.5.lib/lapack_double.o: In function `dgetrf_':
lapack_double.f:(.text+0x5d14e): undefined reference to `dtrsm_'
lapack_double.f:(.text+0x5d26b): undefined reference to `dgemm_'
../vasp.5.lib/lapack_double.o: In function `dgetrs_':
lapack_double.f:(.text+0x5d4c5): undefined reference to `dtrsm_'
lapack_double.f:(.text+0x5d541): undefined reference to `dtrsm_'
lapack_double.f:(.text+0x5d5c2): undefined reference to `dtrsm_'
lapack_double.f:(.text+0x5d63b): undefined reference to `dtrsm_'
../vasp.5.lib/lapack_double.o: In function `zheevx_':
lapack_double.f:(.text+0x5dfad): undefined reference to `zdscal_'
lapack_double.f:(.text+0x5e02f): undefined reference to `zdscal_'
lapack_double.f:(.text+0x5e1fe): undefined reference to `dcopy_'
lapack_double.f:(.text+0x5e266): undefined reference to `dcopy_'
lapack_double.f:(.text+0x5e389): undefined reference to `dcopy_'
lapack_double.f:(.text+0x5e717): undefined reference to `dscal_'
lapack_double.f:(.text+0x5e8e2): undefined reference to `zswap_'
../vasp.5.lib/lapack_double.o: In function `zgetrf_':
lapack_double.f:(.text+0x5ee13): undefined reference to `ztrsm_'
lapack_double.f:(.text+0x5ef39): undefined reference to `zgemm_'
../vasp.5.lib/lapack_double.o: In function `zgetri_':
lapack_double.f:(.text+0x5f42d): undefined reference to `zgemv_'
lapack_double.f:(.text+0x5f732): undefined reference to `zgemm_'
lapack_double.f:(.text+0x5f7cc): undefined reference to `ztrsm_'
lapack_double.f:(.text+0x5f868): undefined reference to `zswap_'
../vasp.5.lib/lapack_double.o: In function `zgetrs_':
lapack_double.f:(.text+0x5fae3): undefined reference to `ztrsm_'
lapack_double.f:(.text+0x5fb5f): undefined reference to `ztrsm_'
lapack_double.f:(.text+0x5fbdf): undefined reference to `ztrsm_'
lapack_double.f:(.text+0x5fc57): undefined reference to `ztrsm_'
../vasp.5.lib/lapack_double.o: In function `dbdsqr_':
lapack_double.f:(.text+0x6ae66): undefined reference to `drot_'
lapack_double.f:(.text+0x6aee0): undefined reference to `drot_'
lapack_double.f:(.text+0x6af5c): undefined reference to `drot_'
lapack_double.f:(.text+0x6cac0): undefined reference to `dscal_'
lapack_double.f:(.text+0x6cc25): undefined reference to `dswap_'
lapack_double.f:(.text+0x6cc96): undefined reference to `dswap_'
lapack_double.f:(.text+0x6cd09): undefined reference to `dswap_'
../vasp.5.lib/lapack_double.o: In function `dgebrd_':
lapack_double.f:(.text+0x6dba4): undefined reference to `dgemm_'
lapack_double.f:(.text+0x6dc93): undefined reference to `dgemm_'
../vasp.5.lib/lapack_double.o: In function `dlabrd_':
lapack_double.f:(.text+0x6dfdc): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6e0a4): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6e286): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6e35a): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6e428): undefined reference to `dgemv_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x6e4fc): more undefined references to `dgemv_' follow
../vasp.5.lib/lapack_double.o: In function `dlabrd_':
lapack_double.f:(.text+0x6e629): undefined reference to `dscal_'
lapack_double.f:(.text+0x6e6ef): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6e7c3): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6e991): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6ea50): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6eb0b): undefined reference to `dgemv_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x6ebd2): more undefined references to `dgemv_' follow
../vasp.5.lib/lapack_double.o: In function `dlabrd_':
lapack_double.f:(.text+0x6ecec): undefined reference to `dscal_'
lapack_double.f:(.text+0x6ede6): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6eeae): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6f08e): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6f163): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6f231): undefined reference to `dgemv_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x6f304): more undefined references to `dgemv_' follow
../vasp.5.lib/lapack_double.o: In function `dlabrd_':
lapack_double.f:(.text+0x6f430): undefined reference to `dscal_'
lapack_double.f:(.text+0x6f501): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6f5c2): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6f783): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6f845): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6f907): undefined reference to `dgemv_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x6f9c2): more undefined references to `dgemv_' follow
../vasp.5.lib/lapack_double.o: In function `dlabrd_':
lapack_double.f:(.text+0x6fad6): undefined reference to `dscal_'
../vasp.5.lib/lapack_double.o: In function `dlasq1_':
lapack_double.f:(.text+0x7012d): undefined reference to `dcopy_'
lapack_double.f:(.text+0x70168): undefined reference to `dcopy_'
../vasp.5.lib/lapack_double.o: In function `dorgl2_':
lapack_double.f:(.text+0x75223): undefined reference to `dscal_'
make: *** [vasp] 错误 1
那再怎么弄呢？
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71楼2010-08-13 11:16:39
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贺仪

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引用回帖:
Originally posted by zzy870720z at 2010-08-13 10:01:46:


对，是em64t里面的文件libmkl_intel_lp64.so等等
你需要指定这些库的链接

我把blas改成这样了
BLAS= -Wl,--start-group /opt/intel/Compiler/11.1/072/mkl/lib/32/libmkl_intel.a  /opt/intel/Compiler/11.1/072/mkl/lib/32/libmkl_intel_thread.a  /opt/intel/Compiler/11.1/072/mkl/lib/32/libmkl_core.a  -Wl,--end-group  -lguide -lpthread
运行后得到
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 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  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    fft3dfurth.o fft3dlib.o -L../vasp.5.lib -ldmy ../vasp.5.lib/linpack_double.o ../vasp.5.lib/lapack_double.o -Wl,--start-group /opt/intel/Compiler/11.1/072/mkl/lib/32/libmkl_intel.a  /opt/intel/Compiler/11.1/072/mkl/lib/32/libmkl_intel_thread.a  /opt/intel/Compiler/11.1/072/mkl/lib/32/libmkl_core.a  -Wl,--end-group  -lguide -lpthread
heyi@heyi-laptop:~/vasp/vasp.5.2$
没有提示出错，那是不是说明这一步可以了？
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72楼2010-08-13 11:25:47
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zzy870720z

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aylayl08(金币+1):谢谢回复 2010-09-04 09:32:08
引用回帖:
Originally posted by 贺仪 at 2010-08-13 11:25:47:



我把blas改成这样了
BLAS= -Wl,--start-group /opt/intel/Compiler/11.1/072/mkl/lib/32/libmkl_intel.a  /opt/intel/Compiler/11.1/072/mkl/lib/32/libmkl_intel_thread.a  /opt/intel/Compiler/11.1/072 ...

提示这个应该没有问题了
编译完成了
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73楼2010-08-13 13:03:01
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铁杆木虫 (著名写手)
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引用回帖:
Originally posted by zzy870720z at 2010-08-13 13:03:01:


提示这个应该没有问题了
编译完成了

然后按照说明输入
heyi@heyi-laptop:~/vasp$ gunzip INCAR
KPOINTS
POSCAR
POTCAR
OSZICAR.ref
OUTCAR.ref
heyi@heyi-laptop:~/vasp$ /home/heyi/vasp/vasp.5.2/vasp
/home/heyi/vasp/vasp.5.2/vasp: error while loading shared libraries: libguide.so: cannot open shared object file: No such file or directory

出现这样的错误了……
我在电脑里搜到了/opt/intel/Compiler/11.1/072/lib/ia32／libguide，so
是不是得重新编呀？

[ Last edited by 贺仪 on 2010-8-13 at 14:48 ]
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74楼2010-08-13 14:40:53
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aylayl08(金币+2):感谢解答 2010-09-04 09:32:23
引用回帖:
Originally posted by 贺仪 at 2010-08-13 14:40:53:



然后按照说明输入
heyi@heyi-laptop:~/vasp$ gunzip INCAR
KPOINTS
POSCAR
POTCAR
OSZICAR.ref
OUTCAR.ref
heyi@heyi-laptop:~/vasp$ /home/heyi/vasp/vasp.5.2/ ...

不用，你到/opt/intel/Compiler/11.1/072/mkl/lib/32的目录下找到以下libguide.so文件，拷贝到/lib中应该就可以了
最好的方法是你进入/home/heyi/vasp/vasp.5.2文件夹，然后运行下面的命令
ldd vasp
如果发现有not found的so文件就找到拷贝到/lib文件夹中即可
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75楼2010-08-13 16:49:52
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贺仪

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Originally posted by zzy870720z at 2010-08-13 16:49:52:


不用，你到/opt/intel/Compiler/11.1/072/mkl/lib/32的目录下找到以下libguide.so文件，拷贝到/lib中应该就可以了
最好的方法是你进入/home/heyi/vasp/vasp.5.2文件夹，然后运行下面的命令
ldd vasp
如果发 ...

我编译好了，在运行vasp是得到一下界面
见图
前面那个warmming是正确但是后面那个error在说明书中不是这样发的而是
-----------------------------------------------------------------------------
file io ok, starting setup
WARNING: wrap around errors must be expected
prediction of wavefunctions initialized
entering main loop
N
E
dE
d eps
ncg
rms
rms(c)
CG : 1 -0.88871893E+04 -0.88872E+04 -0.15902E+04
96 0.914E+02
CG : 2 -0.90140943E+04 -0.12691E+03 -0.93377E+02 126 0.142E+02
CG : 3 -0.90288324E+04 -0.14738E+02 -0.49449E+01 112 0.293E+01 0.175E+01
CG : 4 -0.90228639E+04 0.59686E+01 -0.28031E+01 100 0.264E+01 0.373E+00
CG : 5 -0.90228253E+04 0.38602E-01 -0.64323E-01 100 0.337E+00 0.141E+00
CG : 6 -0.90227973E+04 0.28000E-01 -0.90047E-02
99 0.131E+00 0.643E-01
CG : 7 -0.90227865E+04 0.10730E-01 -0.31225E-02
98 0.677E-01 0.180E-01
CG : 8 -0.90227861E+04 0.43257E-03 -0.13932E-03
98 0.169E-01 0.800E-02
CG : 9 -0.90227859E+04 0.23479E-03 -0.47878E-04
62 0.814E-02 0.362E-02
CG : 10 -0.90227858E+04 0.41776E-04 -0.10154E-04
51 0.514E-02
1 T= 2080. E= -.90209042E+04 F= -.90227859E+04 E0= -.90220337E+04
EK= 0.18817E+01 SP= 0.00E+00 SK= 0.57E-05
bond charge predicted
N
E
dE
d eps
ncg
rms
rms(c)
CG : 1 -0.90226970E+04 -0.90227E+04 -0.32511E+00
96 0.935E+00
CG : 2 -0.90226997E+04 -0.27335E-02 -0.26667E-02 109 0.957E-01
CG : 3 -0.90226998E+04 -0.23857E-04 -0.23704E-04
57 0.741E-02 0.455E-01
CG : 4 -0.90226994E+04 0.34907E-03 -0.15696E-03
97 0.150E-01 0.121E-01
CG : 5 -0.90226992E+04 0.22898E-03 -0.54745E-04
75 0.915E-02 0.327E-02
CG : 6 -0.90226992E+04 0.13733E-04 -0.50646E-05
49 0.395E-02
2 T= 1984. E= -.90209039E+04 F= -.90226992E+04 E0= -.90219455E+04
EK= 0.17948E+01 SP= 0.42E-03 SK= 0.37E-04
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76楼2010-08-13 18:56:26
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aylayl08(金币+1): 2010-09-04 09:32:35
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Originally posted by 贺仪 at 2010-08-13 18:56:26:



我编译好了，在运行vasp是得到一下界面
见图
前面那个warmming是正确但是后面那个error在说明书中不是这样发的而是
------------- ...

错误提示的很明白
应该是你input的问题
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77楼2010-08-13 19:22:56
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贺仪

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Originally posted by zzy870720z at 2010-08-13 19:22:56:


错误提示的很明白
应该是你input的问题

你好！串行的我编译好了现在并行的出了问题，
heyi@heyi-laptop:~/vasp/vasp.5.2$ make
DMPI  -DHOST=\"LinuxIFC\" -DIFC -Dkind8 -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf -DMPI_BLOCK=8000
make: DMPI：命令未找到
make: [pseudo.o] 错误 127 (忽略)
mpif77 -FR -lowercase -assume byterecl  -O3  -c pseudo.f90
f95: byterecl: 没有那个文件或目录
f95: pseudo.f90: 没有那个文件或目录
make: *** [pseudo.o] 错误 1
heyi@heyi-laptop:~/vasp/vasp.5.2$
这在网上也搜不到解决办法，该怎样解决呢？
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78楼2010-08-14 13:48:08
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Originally posted by 贺仪 at 2010-08-14 13:48:08:

你好！串行的我编译好了现在并行的出了问题，
heyi@heyi-laptop:~/vasp/vasp.5.2$ make
DMPI  -DHOST=\"LinuxIFC\" -DIFC -Dkind8 -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf -DMPI_BL ...

你mpi编译器用的什么？
确认mpi安装好了
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79楼2010-08-14 15:11:36
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贺仪

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Originally posted by zzy870720z at 2010-08-14 15:11:36:


你mpi编译器用的什么？
确认mpi安装好了

确定装好了，按照说明今天我重新装了一次openmpi结果还是不行
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80楼2010-08-14 16:59:38
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