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xiaojun2010

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[交流] l811exe问题，达人看见来

用hairen帖子（http://muchong.com/bbs/viewthread.php?tid=3062003 ）中的算例计算MP2，算到l811停掉，提示如下，这是什么原因呢？而且算了八个小时以上
(Enter /home/tt26/g03/l811.exe)
MDV=  2097152000.
Form MO integral derivatives with frozen-active canonical formalism.
MOERI=1 MOERIx=1 NAtoms=    6 NAtomA=    6 NAtomX=    6.
Discarding MO integrals.
MO basis two electron integral derivatives will not be stored on disk.
IAlg= 3 DoFC=T DoPWx=T Debug=F.
Frozen-core window:  NFC=  14 NFV= 0.
         Reordered first order wavefunction length =    72072018
Warning!  MaxDisk=       -1 but minimum for overlay 11=  1324575699..
WUsed=    61301525  WInt=       447076  WEnd=    591973376
Dk804= 408930363. Dk1111=          0. Dk1112=  1262827098.
MaxDsk=       -1  LAFull= 72072018  DskLim=       -1.
NUsed= 3715030329. 2748069113. 1876652948. 1710875638. 1395464634. 1185190631.
Warning:  trying to use only       -1. words of disk,
but minimum is  1185190631..
In DefCFB: NBatch=  6, ICI= 23, ICA= 44, LFMax= 44
         Large arrays: LIAPS= 455618592, LIARS= 423807384 words.
  In StABat: MaxSiz= 59 MinSiz= 55 NAtomB=  6
DoIAMN:  NPSUse= 10.

使用输入文件
%mem=2000mw
%nproc=10
#p rmp2=semidirect/aug-cc-pvtz freq opt=NoEigenTest geom=(nodistance, nodihedral, noangle) symm=loose

[ Last edited by xiaojun2010 on 2011-10-25 at 18:43 ]

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