CCL:G: 回复： CCL:G: MP2 calculation stopped without any error information s

 Sent to CCL by: ying xiong [xiongying96[a]yahoo.com.cn]
 I have used Supercomputer to do this calculation.
 The following is my input:  and it contain 660
 basis functions in this system.
 -----------------------------------
 %mem=16GB
 %nproc=8
 %chk=r.chk
 %rwf=a,245mw,b,245mw,c,245mw,d,245mw,e,245mw,f,245mw,g,245mw,h,245mw
 #P MP2=direct MaxDisk=245000000 6-31G*
 charge=angstroms Population=MK NoSymm
 SCF(Conver=6)
 test
 -1 1
 --------------------------------------
 Thanks !
 --- "Close, David M. CLOSED!A!mail.etsu.edu"
 <owner-chemistry]*[ccl.net>写道:
 >
 > Sent to CCL by: "Close, David M."
 > [CLOSED#%#mail.etsu.edu]
 > It seems as if you have a storage problem.
 > Does this error appear in
 > the beginning of the calculation?  To do an MP2
 > calculation you need a
 > great deal of disk storage space.  Are you sure
 > you have enough space
 > allocated? If not, have you used all the
 > currently allocated disk space?
 > Regards, Dave Close
 >
 > -----Original Message-----
 > > From: owner-chemistry]^[ccl.net
 > [mailto:owner-chemistry]^[ccl.net]
 > Sent: Monday, May 14, 2007 9:54 PM
 > To: Close, David M.
 > Subject: CCL:G: MP2 calculation stopped without
 > any error information s
 >
 >
 > Sent to CCL by: "Ying  Xiong"
 > [xiongying96*o*yahoo.com.cn]
 >
 > Hi,
 >     I am doing MP2 single point energy
 > calculation with G03. However the
 > job is always stopped without any error
 > information as follows:
 >   Could you give me some clue on what's wrong
 > with it?
 >   Thanks !
 >
 > Ying Xiong
 >
 >
 >
 --------------------------------------------------------------------
 >  Leave Link  502 at Mon May 14 20:46:54 2007,
 > MaxMem= 1073741824 cpu:
 > 2005.1
 >  (Enter
 >
 /share/cluster/SLES9/ppc64/apps/gaussian/D.02/g03/l801.exe)
 >  ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC=
 > 3.30D+03 IAcc=1 IRadAn=
 > 1 AccDes= 1.00D-06
 >  HarFok:  IExCor= 205 AccDes= 1.00D-06 IRadAn=
 >        1 IDoV=1
 >  ScaDFX=  1.000000  1.000000  1.000000
 > 1.000000
 >  Largest valence mixing into a core orbital is
 > 2.27D-04
 >  Largest core mixing into a valence orbital is
 > 6.66D-05
 >  Range of M.O.s used for correlation:    45
 > 660
 >  NBasis=   660 NAE=   181 NBE=   181 NFC=    44
 > NFV=     0
 >  NROrb=    616 NOA=   137 NOB=   137 NVA=   479
 > NVB=   479
 >  Leave Link  801 at Mon May 14 20:46:59 2007,
 > MaxMem= 1073741824 cpu:
 > 2.2
 >  (Enter
 >
 /share/cluster/SLES9/ppc64/apps/gaussian/D.02/g03/l906.exe)
 >  FulOut=F Deriv=F AODrv=F NAtomX=    80
 >    MMem=          23  MDisk=         137
 > MDiskD=           1
 >   W3Min=    45936100 MinDsk=    35648767
 > NBas6D=         700
 >  NBas2D=      246460    NTT=      245350
 > LW2=     2000000
 >     MDV=  1073211049 MDiskM=       21254
 > NBas2p=      110518
 >  Fully direct method using O(OVN) memory.
 >  IMap=   1   2   3   4   5   6   7   8   9  10
 > 11  12  13  14  15  16
 > 17  18  19  20
 >  IMap=  21  22  23  24  25  26  27  28  29  30
 > 31  32  33  34  35  36
 > 37  38  39  40
 >  IMap=  41  42  43  44  45  46  47  48  49  50
 > 51  52  53  54  55  56
 > 57  58  59  60
 >  IMap=  61  62  63  64  65  66  67  68  69  70
 > 71  72  73  74  75  76
 > 77  78  79  80
 >  IMap=  81  82  83  84  85  86  87  88  89  90
 > 91  92  93  94  95  96
 > 97  98  99 100
 >  IMap= 101 102 103 104 105 106 107 108 109 110
 > 111 112 113 114 115 116
 > 117 118 119 120
 >  IMap= 121 122 123 124 125 126 127 128 129 130
 > 131 132 133 134 135 136
 > 137
 >  JobTyp=1 Pass  1:  I=   1 to  22 NPSUse=  1
 > ParTrn=F ParDer=F
 >
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