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lizhfe2003

银虫 (小有名气)

应助: 0 (幼儿园)
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在线: 84小时
虫号: 174501
注册: 2006-01-22
性别: MM
专业: 理论和计算化学

[交流] 【求助】Gamess能量分解出错！

我用Gamess做能量分解时程序未能正常结束，提示如下，这是怎么回事啊！

SOSCF ENCOUNTERS A SERIOUS PROBLEM IN -SONEWT-
THE ROTATION ANGLE VECTOR HAS A HUGE NORM, SQCDF= 1.111E+00
REEXAMINE STARTING VECTORS, APPROPRIATENESS OF YOUR SCFTYP, ETC...
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Mon Mar  3 21:08:08 2008
   440000  WORDS OF DYNAMIC MEMORY USED
STEP CPU TIME = 10.80 TOTAL CPU TIME =    44.6 ( 0.7 MIN)
TOTAL WALL CLOCK TIME=    53.2 SECONDS, CPU UTILIZATION IS  83.73%
A fatal error occurred on DDI Process 0.
ddikick.x: application process 0 quit unexpectedly.
ddikick.x: Sending kill signal to DDI processes.
ddikick.x: Execution terminated due to error(s).
----- accounting info -----

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