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erghper

铜虫 (小有名气)

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专业: 原子和分子物理

[交流] 【求助】vasp运行等问题，求大家帮个忙

:~/vasp_install/vasptest$ mpirun -n 1 ../vasp.5.2/vasp
../vasp.5.2/vasp: error while loading shared libraries: libmkl_gf.so: cannot open shared object file: No such file or directory
:~/vasp_install/vasptest$ sudo su root

[-f：找不到命令
root:/home//vasp_install/vasptest# mpirun -n 1 ../vasp.5.2/vasp
vasp.5.2.2 15Apr09 complex
POSCAR found :  1 types and 2 ions
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup

WARNING: small aliasing (wrap around) errors must be expected

FFT: planning ...(          1 )
reading WAVECAR
the WAVECAR file was read sucessfully
initial charge from wavefunction
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.106337894075E+02 -0.10634E+02 -0.76106E-13 64 0.297E-06 0.271E-08
DAV: 2 -0.106337894064E+02 0.10738E-08 -0.21171E-12 64 0.103E-06
1 F= -.10633789E+02 E0= -.10633789E+02  d E =0.000000E+00
writing wavefunctions
root:/home/yangbao/vasp_install/vasptest#

1，为什么我的vasp在普通用户不能运行，怎样改？
2.  中间那个警告有没有什么影响阿，怎样改呢？
3.  [-f：找不到命令。怎么的每次调用超级用户都会跑出来？
求大家帮个忙，因才接触linux，很多问题还很不懂，请大家多多指教！！！

[ Last edited by erghper on 2010-11-25 at 15:42 ]

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