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小小鑫000

铁虫 (小有名气)

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虫号: 2648268
注册: 2013-09-11
性别: MM
专业: 理论和计算化学

[求助] vasp计算突然停止了，求助高手！已有2人参与

各位前辈，大家好：
在超算中心提交任务后，经常vasp计算会突然异常停止，出现以下情况：
3 F= -.12797723E+04 E0= -.12797364E+04  d E =-.255208E-01  mag= -0.1622
curvature:  -1.43 expect dE=-0.111E-01 dE for cont linesearch -0.590E-04
trial: gam= 0.49251 g(F)=  0.780E-02 g(S)=  0.000E+00 ort = 0.768E-03 (trialstep = 0.137E+01)
search vector abs. value=  0.120E-01
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.127977960786E+04 -0.72852E-02 -0.15668E+00  4536 0.144E+00 0.340E-01
RMM: 2 -0.127978989414E+04 -0.10286E-01 -0.34719E-02  4476 0.299E-01 0.149E+00
RMM: 3 -0.127978260555E+04 0.72886E-02 -0.92837E-03  4404 0.132E-01 0.314E-01
forrtl: Protocol error
forrtl: severe (38): error during write, unit 8, file /home/export/base/service/service04/vasp_work_dir/TiO2-110/TiO2-Ni4-H2-1-y/OUTCAR
Image             PC             Routine          Line       Source
vasp5.3-mkl       0000000000D2DB9D  Unknown             Unknown  Unknown
vasp5.3-mkl       0000000000D2C6A5  Unknown             Unknown  Unknown
vasp5.3-mkl       0000000000CD9580  Unknown             Unknown  Unknown
vasp5.3-mkl       0000000000C8914F  Unknown             Unknown  Unknown
vasp5.3-mkl       0000000000C88982  Unknown             Unknown  Unknown
vasp5.3-mkl       0000000000CCE42F  Unknown             Unknown  Unknown
vasp5.3-mkl       0000000000CCB877  Unknown             Unknown  Unknown
vasp5.3-mkl       0000000000A16DA2  Unknown             Unknown  Unknown
vasp5.3-mkl       00000000004252B2  Unknown             Unknown  Unknown
vasp5.3-mkl       000000000040645C  Unknown             Unknown  Unknown
libc.so.6       0000003BD681D994  Unknown             Unknown  Unknown
vasp5.3-mkl       0000000000406369  Unknown             Unknown  Unknown
srun.sz: error: cn40217: task 0: Exited with exit code 38
srun.sz: interrupt (one more within 1 sec to abort)
srun.sz: tasks 1-35: running
srun.sz: task 0: exited abnormally
srun.sz: sending Ctrl-C to job 5572474.0
srun.sz: Job step aborted: Waiting up to 2 seconds for job step to finish.
slurmd[cn40540]: *** STEP 5572474.0 KILLED AT 2014-07-31T20:59:44 WITH SIGNAL 9 ***
slurmd[cn40217]: *** STEP 5572474.0 KILLED AT 2014-07-31T20:59:44 WITH SIGNAL 9 ***
slurmd[cn40539]: *** STEP 5572474.0 KILLED AT 2014-07-31T20:59:44 WITH SIGNAL 9 ***
前辈们，你们遇到过这样的情况吗，这是怎么回事呀？

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