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[交流]
gamess做eda遇到的问题交流求助
在做能量分解时,好几个文件最后输出错误如下:
DDI: trouble creating distributed array!
Current number of
DDI: trouble creating distributed array!
Current number of data servers is 1
so each data server's slice of array [1] is 3021737238 words
Add more processors so required total array size 3021737238 words
divided by no. of processors (data servers) is less than DDI Process 8: error code 911
ted array!
Current number of DDI Process 7: error code 911
server's slice of array [1] is 3021737238 words
Add more processors so required total array size 3021737238 words
divided by no. of processors (data servers) is less than 2 Gwords= 2147483643
For example, 2 or more data servers...
DDI Process 9: error code 911
ddikick.x: application process 11 quit unexpectedly.
ddikick.x: Fatal error detected.
The error is most likely to be in the application, so check for
input errors, disk space, memory needs, application bugs, etc.
ddikick.x will now clean up all processes, and exit...
ddikick.x: Sending kill signal to DDI processes.
ddikick.x: Execution terminated due to error(s).
不知道这是什么错误,调大了$scf maxdii=100 $SYSTEM TIMLIM=99999999 MWORDS=2000 memddi=2000 都没什么用。
这是我的输入文件:
$CONTRL SCFTYP=RHF RUNTYP=eda ICHARG=0 ispher=1 DFTTYP=m06-2x
MULT=1 $END
!$guess guess=hcore $end
$BASIS basnam(1)=ligBr,ligCl,ligBr,ligCl,ligBr,ligCl,ligBr,ligCl,ligBr,
ligCl,ligBr,ligCl $END
$LMOEDA MATOM(1)=2 2 2 2 2 2 MCHARG(1)=0 0 0 0 0 0 MMULT(1)=1 1 1 1 1 1 $END
$SCF DIIS=.t. SOSCF=.f. DIRSCF=.T. FDIFF=.F. NPUNCH=1 $END
$scf maxdii=100 $end
$SYSTEM TIMLIM=99999999 MWORDS=2000 memddi=2000 $END
$DATA
optimized by m062x/def2-TZVPD
C1
Br 35.0 3.30849100 0.84899200 0.00000000
Cl 17.0 4.52202800 2.61079400 0.00000000
Br 35.0 0.91899700 3.28973300 0.00000000
Cl 17.0 0.00000000 5.22158800 0.00000000
Br 35.0 -2.38949400 2.44074100 0.00000000
Cl 17.0 -4.52202800 2.61079400 0.00000000
Br 35.0 -3.30849100 -0.84899200 0.00000000
Cl 17.0 -4.52202800 -2.61079400 0.00000000
Br 35.0 -0.91899700 -3.28973300 0.00000000
Cl 17.0 0.00000000 -5.22158800 0.00000000
Br 35.0 2.38949400 -2.44074100 0.00000000
Cl 17.0 4.52202800 -2.61079400 0.00000000
$END |
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