From owner-chemistry@ccl.net Tue May 15 18:08:00 2007 From: "ying xiong xiongying96..yahoo.com.cn" To: CCL Subject: CCL:G: =?gb2312?q?=BB=D8=B8=B4=A3=BA=20CCL:G:=20MP2=20calculation=20stopped=20wi?= =?gb2312?q?thout=20any=20error=20information=20s?= Message-Id: <-34272-070515161613-7157-q8828sMcoFY5j+NykKRZ0Q() server.ccl.net> X-Original-From: ying xiong Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=gb2312 Date: Wed, 16 May 2007 03:16:00 +0800 (CST) MIME-Version: 1.0 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" дµÀ: > > 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 > DoDerP=F.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt > > > -= This is automatically added to each message > by the mailing script =- > To recover the email address of the author of > the message, please change > the strange characters on the top line to the ]*[ > sign. You can also > look up the X-Original-From: line in the mail > header. > > E-mail to subscribers: CHEMISTRY]*[ccl.net or > use:> > E-mail to administrators: > CHEMISTRY-REQUEST]*[ccl.net or use> > Before posting, check wait time at: > http://www.ccl.net> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig > (login: ccl, Password: search) > > If your mail bounces from CCL with 5.7.1 error, > check:> > RTFI: > http://www.ccl.net/chemistry/aboutccl/instructions/> > > > ___________________________________________________________ ÇÀ×¢ÑÅ»¢Ãâ·ÑÓÊÏä3.5GÈÝÁ¿£¬20M¸½¼þ£¡ http://cn.mail.yahoo.com