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thelrgbird

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虫号: 597343
注册: 2008-09-09
性别: GG
专业: 理论和计算化学

[求助] 算DOS时出错

请求各位高手帮助：
本人在计算DOS的时候出错，而且出错出的很让人恼火……
其中的log文件时这样的：

Job started at:  Tue Oct 4 19:50:21 CST 2011
yhrun: error: cn180: task 12: Killed
yhrun: error: cn179: task 0: Killed
yhrun: error: cn179: task 11: Killed
yhrun: error: cn181: task 24: Killed
yhrun: error: cn180: task 23: Killed
yhrun: error: cn181: task 35: Killed
yhrun: error: cn180: task 22: Killed
yhrun: error: cn179: task 10: Killed
yhrun: error: cn179: task 1: Killed
yhrun: error: cn181: task 25: Killed
yhrun: error: cn180: task 13: Killed
yhrun: error: cn179: task 8: Killed
yhrun: error: cn181: task 34: Killed
yhrun: error: cn180: task 21: Killed
yhrun: error: cn179: task 2: Killed
yhrun: error: cn181: task 28: Killed
yhrun: error: cn180: task 15: Killed
yhrun: error: cn181: task 27: Killed
yhrun: error: cn179: task 3: Killed
yhrun: error: cn180: task 17: Killed
yhrun: error: cn181: task 29: Killed
yhrun: error: cn179: task 4: Killed
yhrun: error: cn180: task 18: Killed
yhrun: error: cn179: task 5: Killed
yhrun: error: cn181: task 30: Killed
yhrun: First task exited 60s ago
yhrun: tasks 6-7,9,14,16,19-20,26,31-33: running
yhrun: tasks 0-5,8,10-13,15,17-18,21-25,27-30,34-35: exited abnormally
yhrun: Terminating job step 22332.0
yhrun: Job step aborted: Waiting up to 2 seconds for job step to finish.
slurmd[cn179]: *** STEP 22332.0 KILLED AT 2011-10-04T19:51:53 WITH SIGNAL 9 ***
slurmd[cn179]: *** STEP 22332.0 KILLED AT 2011-10-04T19:51:53 WITH SIGNAL 9 ***
slurmd[cn181]: *** STEP 22332.0 KILLED AT 2011-10-04T19:51:53 WITH SIGNAL 9 ***
slurmd[cn181]: *** STEP 22332.0 KILLED AT 2011-10-04T19:51:53 WITH SIGNAL 9 ***
slurmd[cn180]: *** STEP 22332.0 KILLED AT 2011-10-04T19:51:53 WITH SIGNAL 9 ***
slurmd[cn180]: *** STEP 22332.0 KILLED AT 2011-10-04T19:51:53 WITH SIGNAL 9 ***
Job finished at:  Tue Oct 4 19:51:54 CST 2011

我用的是天河1A大系统机型运算的，不知道有没有人在这上面进行计算也出现了类似的错误，很郁闷阿……

我的KPOINTS 设为15 * 15 * 15的
INCAR为：

SYSTEM=Ni2P
  Startparameter for this run:
NWRITE =    2 write-flag & timer
PREC = high
ISTART =    1 job : 0-new  1-cont  2-samecut
ICHARG =    11 charge: 1-file 2-atom 10-const
ISPIN  =    2 spin polarized calculation?
INIWAV =    1 electr: 0-lowe 1-rand  2-diag
VOSKOWN =    0 pp: 0-PBE 1-PW91

  Electronic Relaxation 1
ENCUT  =    400 run the run_encut.sh, found a good velue
NELM =    200; NELMIN= 8; NELMDL= 8    # of ELM steps
EDIFF  =  1E-05 stopping-criterion for ELM
LREAL  =    A real-space projection

  Ionic relaxation
NFREE  =    10
IWAVPR =    11 prediction:  0-non 1-charg 2-wave 3-comb
LCORR  =    T Harris-Foulkes like correction to forces
POTIM  = 0.50 time-step for ionic-motion
NBLOCK =    1

  DOS related values:
ISMEAR =    1; SIGMA  = 0.20  broadening in eV -4-tet -1-fermi 0-gau s
EMIN = -10.00; EMAX =  10.00    NEDOS = 3000

  Electronic relaxation 2 (details)
IALGO  =    48 algorithm
ALGO =    Fast
LDIAG  =    T sub-space diagonalisation

  Parallelisation Sets:
   LPLANE =    .F
   NPAR =    36
   NSIM =    4

  Write flags
LWAVE  =    .F
LCHARG =    .F
LAECHG =    .F
LELF =    .F
LORBIT =    11

麻烦大家看一下，错误在哪里呢？
另：我用同样的INCAR以及KPOINTS算的其他的此体系的近似体系都是没有错误的，然而就是这个出现了错误，在此任务计算之前，已经做过了结构优化以及静态计算，全部都算完了，没有什么问题……
再另：天河一号的工作人员告诉我是这些所涉及的节点可能出现了问题，但是，我算的时候提交过好多别的节点了，也都出错了，难道我提交的几乎所有的节点都坏了吗……郁闷阿……

我的脚本是：
#! /bin/bash

export LD_LIBRARY_PATH=/vol-th/lib:/vol-th/lib/mklem64t/:$LD_LIBRARY_PATH

echo "Job started at: " `date`
yhrun -p TH_NET -n 36 ./vasp > ./out
echo "Job finished at: " `date`

所产生的out文件是：

running on 36 nodes
distr:  one band on 1 nodes, 36 groups
vasp.4.6.36 17Feb09 complex
POSCAR found :  2 types and 71 ions
LDA part: xc-table for Pade appr. of Perdew
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup

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