From chemistry-request@server.ccl.net Mon Dec 11 03:01:22 2000 Received: from alpha.luc.ac.be (alpha.luc.ac.be [193.190.2.30]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA32304 for ; Mon, 11 Dec 2000 03:01:21 -0500 Received: from sbg-ts (sbg-ts.luc.ac.be [193.190.1.15]) by alpha.luc.ac.be (8.9.3/8.9.3) with SMTP id JAA01824 for ; Mon, 11 Dec 2000 09:01:13 +0100 (MET) Date: Mon, 11 Dec 2000 09:01:13 +0100 (MET) Message-Id: <200012110801.JAA01824@alpha.luc.ac.be> X-Sender: skwasnie@mail.luc.ac.be X-Mailer: Windows Eudora Pro Version 2.1.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: sergiusz kwasniewski Subject: X-server Hi, does any one know of a X-server for a NT PC that is free or at least not expensive ? Thanks in advance Sergiusz ___________________________________________________ Sergiusz Kwasniewski LUC SBG/TS Universitaire Campus Gebouw D 3590 Diepenbeek BELGIUM tel(direct): 032 (0)11/268315 fax : 032 (0)11/268301 email : sergiusz.kwasniewski@luc.ac.be http://www.luc.ac.be/Research/TheoChem ___________________________________________________ From chemistry-request@server.ccl.net Mon Dec 11 06:26:48 2000 Received: from alpha.luc.ac.be (alpha.luc.ac.be [193.190.2.30]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA00490 for ; Mon, 11 Dec 2000 06:26:47 -0500 Received: from sbg-ts (sbg-ts.luc.ac.be [193.190.1.15]) by alpha.luc.ac.be (8.9.3/8.9.3) with SMTP id MAA03990 for ; Mon, 11 Dec 2000 12:26:37 +0100 (MET) Date: Mon, 11 Dec 2000 12:26:37 +0100 (MET) Message-Id: <200012111126.MAA03990@alpha.luc.ac.be> X-Sender: skwasnie@mail.luc.ac.be X-Mailer: Windows Eudora Pro Version 2.1.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: sergiusz kwasniewski Subject: Summary X-Server Hi, I would like to thank everyone that answered me so fast about an X-Server for Win NT (and not for linux ;-)) that is free or cheap. - Xfree86 ==> http://www.xfree86.org/ - Exceed ==> http://www.hummingbird.com/products/nc/exceed/index.html - Microimages ==> http://www.microimages.com ; http://www.microimages.com/tntlite/download.cgi - XWin32 ==> http://www.starnet.com/product.htm Thanks again to: Gijs Schaftenaar, Patrick Bultinck, Andrus Metsala, Li Zhenhua, Mark Forster, Pierre Vitorge, Xiao-Ping Zhang, David van der Spoel Sergiusz ___________________________________________________ Sergiusz Kwasniewski LUC SBG/TS Universitaire Campus Gebouw D 3590 Diepenbeek BELGIUM tel(direct): 032 (0)11/268315 fax : 032 (0)11/268301 email : sergiusz.kwasniewski@luc.ac.be http://www.luc.ac.be/Research/TheoChem ___________________________________________________ From chemistry-request@server.ccl.net Mon Dec 11 06:42:34 2000 Received: from hpserv.imim.es (hpserv.imim.es [193.144.6.104]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA00589 for ; Mon, 11 Dec 2000 06:42:31 -0500 Received: from imim.es (hera.imim.es [193.144.6.201]) by hpserv.imim.es with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.2650.21) id XAHYJDZ7; Mon, 11 Dec 2000 12:47:54 +0100 Sender: cdezi@ccl.net Message-ID: <3A353B73.96F149E@imim.es> Date: Mon, 11 Dec 2000 12:39:16 -0800 From: Cristina Dezi X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 To: amber@cgl.ucsf.edu CC: CHEMISTRY@ccl.net Subject: sulfur parameters Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Where could I found AMBER parameters for a fused-rings system like the benzotiophen? Thanks a lot to everybody, Cristina Dezi From chemistry-request@server.ccl.net Mon Dec 11 10:57:12 2000 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA02489 for ; Mon, 11 Dec 2000 10:57:12 -0500 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id KAA25034; Mon, 11 Dec 2000 10:56:57 -0500 (EST) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Mon, 11 Dec 2000 10:55:42 -0500 (Eastern Standard Time) Received: from lvlxch01.unitedcatalysts.com ([10.16.100.88]) by lvlmail.unitedcatalysts.com (PMDF V6.0-24 #41777) with ESMTP id <0G5E006E8USV55@lvlmail.unitedcatalysts.com> for chemistry@ccl.net; Mon, 11 Dec 2000 10:53:20 -0500 (EST) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Mon, 11 Dec 2000 10:56:22 -0500 Content-return: allowed Date: Mon, 11 Dec 2000 10:56:18 -0500 From: "Shobe, Dave" Subject: basis sets for iodine, tellurium To: "'CCL'" Message-id: <157A51F55AAAD3119CD70008C7B1629DDAAB47@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=iso-8859-1 How can I get diffuse and polarization functions for iodine and tellurium? (These would be used to augment the LANL2DZ basis/ecp combination, but I assume that doesn't matter). I am using Gaussian98W. --David Shobe From chemistry-request@server.ccl.net Mon Dec 11 02:21:26 2000 Received: from flu.itsc.cuhk.edu.hk (flu.itsc.cuhk.edu.hk [137.189.6.46]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA32141 for ; Mon, 11 Dec 2000 02:21:24 -0500 Received: from hello ([137.189.38.98]) by flu.itsc.cuhk.edu.hk (8.9.3/8.9.3) with SMTP id PAA02617 for ; Mon, 11 Dec 2000 15:19:12 +0800 (HKT) From: "Wing Lok Abe Kurtz" To: Subject: Error found in Freq calculation of G98 Date: Mon, 11 Dec 2000 15:19:21 +0800 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="big5" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4522.1200 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id CAA32142 Dear Netters, I have carried out a Freq. calculation using G98. However, the job is killed and the following error is listed. I have checked that all the files (i.e. .int .d2e .scr .ref .chk) are presented in the machine. Could you give me some ideas and solutions on it? Thank you for your help. ------------------------------------------------------------------------------ Leave Link 601 at Sun Nov 5 21:20:49 2000, MaxMem= 117964800 cpu: 54.2 (Enter /usr/local/g98.a.7/g98/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. FileIO operation on non-existent file. FileIO: IOper= 2 IFilNo(1)= -690 Len= 1 IPos= 1 Q= 1099511602512 dumping /fiocom/, unit = 1 NFiles = 73 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 73135616 FType=2 FMxFil=10000 Number 0 0 0 0 0 501 502 503 Base 6013440 4384768 6935040 808960 72931328 183296 192512 294400 End 6297088 4385792 6936064 809984 73135616 184296 236612 294959 End1 6297088 4385792 6936064 809984 73135616 184320 237056 295424 Wr Pntr 6013440 4384768 6935040 808960 72931328 183296 192512 294400 Rd Pntr 6013440 4384768 6935040 808960 72931328 183296 192512 294400 Number 508 511 514 515 516 517 518 520 Base 804352 519680 2412544 1130496 809984 4332544 3371008 808448 End 804382 588688 2732944 2412096 1130384 4382144 4332208 808458 End1 804864 588800 2733056 2412544 1130496 4382208 4332544 808960 Wr Pntr 804352 519680 2412544 1130496 809984 4332544 3371008 808448 Rd Pntr 804352 519680 2412544 1130496 809984 4332544 3371008 808448 Number 521 522 523 524 526 528 530 532 Base 4382208 4706304 4382720 6297088 4708352 6936064 4385792 7256576 End 4382243 4707898 4384314 6934688 5345952 7256464 4706192 7576976 End1 4382720 4708352 4384768 6935040 5346304 7256576 4706304 7577088 Wr Pntr 4382208 4706304 4382720 6297088 4708352 6936064 4385792 7256576 Rd Pntr 4382208 4706304 4382720 6297088 4708352 6936064 4385792 7256576 Number 534 536 538 545 547 548 551 552 Base 5346304 5666816 7577088 5992960 5990912 9493504 791552 790528 End 5666704 5987216 7897488 5992988 5992506 10131104 791590 790560 End1 5666816 5987328 7897600 5993472 5992960 10131456 792064 791040 Wr Pntr 5346304 5666816 7577088 5992960 5990912 9493504 791552 790528 Rd Pntr 5346304 5666816 7577088 5992960 5990912 9493504 791590 790528 Number 559 562 565 569 571 575 577 579 Base 798720 588800 803840 5989376 9172992 305664 802304 791040 End 798722 790228 804096 5989378 9493392 519201 802354 791102 End1 799232 790528 804352 5989888 9493504 519680 802816 791552 Wr Pntr 798720 588800 803840 5989376 9172992 305664 802304 791040 Rd Pntr 798720 790228 804096 5989376 9493392 305664 802304 791040 Number 580 581 582 583 584 585 588 590 Base 796672 802816 799744 799232 804864 5995520 69726208 10131456 End 798272 803680 802144 799295 805236 6012911 70687408 69725856 End1 798720 803840 802304 799744 805376 6012928 70687744 69726208 Wr Pntr 796672 802816 799744 799232 804864 6012911 69726208 10131456 Rd Pntr 796672 802816 799744 799232 804864 6012911 69726208 10131456 Number 592 593 598 603 605 606 607 619 Base 70687744 71649280 237056 72610816 6012928 5987328 5989888 805376 End 71648944 72610480 237058 72931217 6012991 5988922 5990685 808186 End1 71649280 72610816 237568 72931328 6013440 5989376 5990912 808448 Wr Pntr 70687744 71649280 237056 72610816 6012928 5987328 5989888 805376 Rd Pntr 70687744 71649280 237056 72931217 6012928 5987328 5989888 805376 Number 634 665 670 674 685 689 694 989 Base 7897600 290304 792064 293888 2733056 295424 5993472 184320 End 9172800 293700 796619 294268 3370656 305424 5995066 188320 End1 9172992 293888 796672 294400 3371008 305664 5995520 188416 Wr Pntr 7897600 290304 792064 293888 2733056 295424 5993472 184320 Rd Pntr 7897600 290304 796619 293888 2733056 295441 5993472 184320 Number 991 992 993 994 995 996 997 998 Base 188928 188416 182784 40448 182272 41472 41984 40960 End 192210 188425 182984 40478 182292 41572 181992 41060 End1 192512 188928 183296 40960 182784 41984 182272 41472 Wr Pntr 188928 188416 182784 40448 182272 41472 41984 40960 Rd Pntr 192210 188425 182984 40478 182292 41572 181992 41060 Number 999 Base 237568 End 290072 End1 290304 Wr Pntr 237568 Rd Pntr 237569 dumping /fiocom/, unit = 2 NFiles = 36 SizExt = 0 WInBlk = 512 defal = F LstWrd = 7295488 FType=2 FMxFil=10000 Number 0 0 0 0 0 0 0 0 Base 3289551 998579 1362472 1364068 3579879 1364134 3277101 4236104 End 3575324 1317372 1362474 1364070 3597565 1367027 3279551 7295488 End1 3575324 1317372 1362474 1364070 3597565 1367027 3279551 7295488 Wr Pntr 3289551 998579 1362472 1364068 3579879 1364134 3277101 4236104 Rd Pntr 3289551 998579 1362472 1364068 3579879 1364134 3277101 4236104 Number 501 502 503 508 511 520 521 522 Base 1317372 1318372 3597945 40448 1367027 1785439 1999056 1362474 End 1318372 1362472 3598504 40478 1436035 1785449 1999091 1364068 End1 1318372 1362472 3598504 40478 1436035 1785449 1999091 1364068 Wr Pntr 1317372 1318372 3597945 40448 1367027 1785439 1999056 1362474 Rd Pntr 1317372 1318372 3597945 40448 1367027 1785439 1999056 1362474 Number 524 526 551 552 561 562 575 584 Base 3598504 40578 1785481 1785449 1364133 1584011 1785519 1439431 End 4236104 678178 1785519 1785481 1364134 1785439 1999056 1439803 End1 4236104 678178 1785519 1785481 1364134 1785439 1999056 1439803 Wr Pntr 3598504 40578 1785481 1785449 1364133 1584011 1785519 1439431 Rd Pntr 3598504 40578 1785481 1785449 1364133 1584011 1785519 1439431 Number 603 605 619 634 665 670 674 689 Base 678178 1364070 3274291 1999091 1436035 3575324 3597565 3279551 End 998579 1364133 3277101 3274291 1439431 3579879 3597945 3289551 End1 998579 1364133 3277101 3274291 1439431 3579879 3597945 3289551 Wr Pntr 678178 1364070 3274291 1999091 1436035 3575324 3597565 3279551 Rd Pntr 678178 1364070 3274291 1999091 1436035 3575324 3597565 3279551 Number 989 993 997 998 Base 1439803 1443803 1444003 40478 End 1443803 1444003 1584011 40578 End1 1443803 1444003 1584011 40578 Wr Pntr 1439803 1443803 1444003 40478 Rd Pntr 1439803 1443803 1444003 40478 dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 692426240 FType=2 FMxFil=10000 Number 0 Base 40448 End 692426240 End1 692426240 Wr Pntr 40448 Rd Pntr 40448 Error termination in NtrErr: NtrErr Called from FileIO. ------------------------------------------------------------------------------- Best Regards, Kurtz Chiu Dept. of Chemistry, The Chinese University of Hong Kong Hong Kong SAR China From chemistry-request@server.ccl.net Mon Dec 11 07:16:55 2000 Received: from hotmail.com (f84.law10.hotmail.com [64.4.15.84]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA01640 for ; Mon, 11 Dec 2000 07:16:55 -0500 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Mon, 11 Dec 2000 04:14:44 -0800 Received: from 192.187.17.2 by lw10fd.law10.hotmail.msn.com with HTTP; Mon, 11 Dec 2000 12:14:44 GMT X-Originating-IP: [192.187.17.2] From: "lluis amoros" To: chemistry@ccl.net Subject: Bor ZINDO/S parameters Date: Mon, 11 Dec 2000 13:14:44 +0100 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 11 Dec 2000 12:14:44.0613 (UTC) FILETIME=[F26B1B50:01C0636B] Does anyone have a set of parameters for B for ZINDO/S? Is there a compilation of parameters for ZINDO/S that exists? If there is interest, I will summarize to the net. Thanks. _____________________________________________________________________________________ Get more from the Web. FREE MSN Explorer download : http://explorer.msn.com From chemistry-request@server.ccl.net Mon Dec 11 10:00:21 2000 Received: from judy.ic.ac.uk (judy.ic.ac.uk [155.198.5.28]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA02261 for ; Mon, 11 Dec 2000 10:00:11 -0500 Received: from juliet.ic.ac.uk ([155.198.5.4]) by judy.ic.ac.uk with esmtp (Exim 2.12 #1) id 145UQn-0005YZ-00 for CHEMISTRY@ccl.net; Mon, 11 Dec 2000 14:59:57 +0000 Received: from sg1.cc.ic.ac.uk ([155.198.63.8] helo=cscmgb.cc.ic.ac.uk) by juliet.ic.ac.uk with esmtp (Exim 2.12 #1) id 145UQz-0007L4-00 for CHEMISTRY@ccl.net; Mon, 11 Dec 2000 15:00:10 +0000 Received: from [155.198.234.86] by cscmgb.cc.ic.ac.uk (980427.SGI.8.8.8/4.0) id OAA16868; Mon, 11 Dec 2000 14:59:52 GMT Mime-Version: 1.0 X-Sender: rzepa@argon.ch.ic.ac.uk Message-Id: Date: Mon, 11 Dec 2000 14:59:45 +0000 To: CHEMISTRY@ccl.net From: "Rzepa, Henry" Subject: Chemistry Video collections: Barton Content-Type: text/plain; charset="us-ascii" Following on about the comments regarding Peter Atkins, have added several new famous chemists to our collection of video materials http://www.ch.ic.ac.uk/video/ the latest being Derek Barton. The observant amongst you will note the absence in our collection of theoretical chemists. Does anyone know of any video tapes which could be publicly broadcast (ie are not prevented from dissemination by copyright restrictions) or of sites which contain such clips? (I note for example that speakers from the USA often decline the invitation to video them, presumably for reasons relating to this. This happened recently to us). I hasten to add we do not do this project for any profit. Is there one for example of John Pople? -- Henry Rzepa. +44 (0)20 7594 5774 (Office) +44 (0870) 132-3747 (eFax) Dept. Chemistry, Imperial College, London, SW7 2AY, UK. http://www.ch.ic.ac.uk/rzepa/ From chemistry-request@server.ccl.net Mon Dec 11 11:21:41 2000 Received: from havana.ks.uiuc.edu (havana.ks.uiuc.edu [130.126.120.73]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA02622 for ; Mon, 11 Dec 2000 11:21:41 -0500 Received: from verdun.ks.uiuc.edu (verdun.ks.uiuc.edu [130.126.120.129]) by havana.ks.uiuc.edu (8.9.1/8.9.1) with ESMTP id KAA01213 for ; Mon, 11 Dec 2000 10:21:28 -0600 (CST) Received: from localhost (jim@localhost) by verdun.ks.uiuc.edu (8.9.3+Sun/8.9.1) with ESMTP id KAA04647 for ; Mon, 11 Dec 2000 10:21:27 -0600 (CST) X-Authentication-Warning: verdun.ks.uiuc.edu: jim owned process doing -bs Date: Mon, 11 Dec 2000 10:21:27 -0600 (CST) From: Jim Phillips To: chemistry@ccl.net Subject: ANNOUNCE: Molecular Dynamics Salon Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL: The Theoretical Biophysics Group at the University of Illinois is an NIH Resource for Macromolecular Modeling and Bioinformatics. We serve the structural biology community by developing software and methods, and through direct collaboration with experimental biologists. We have seen the need for an interactive forum for users of molecular dynamics software and techniques, of all experience levels, to exchange views and expertise. As a service to the molecular modeling community, we are constructing an online gathering place, the Molecular Dynamics Salon. The first area of MDSalon available are discussion forums catering separately to developers of MD software and to those whose are primarily interested in its application to simulations. There are currently two main forums, but more will be added as popular subtopics emerge. We will also be adding databases of software and user-contributed examples, as well as a special developers' area featuring collected benchmarks. Please join us at http://www.ks.uiuc.edu/Services/MDSalon/ -Jim From chemistry-request@server.ccl.net Mon Dec 11 13:37:02 2000 Received: from erouter1.it-datacntr.louisville.edu (erouter1.it-datacntr.louisville.edu [136.165.1.15]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA03548 for ; Mon, 11 Dec 2000 13:37:01 -0500 Received: from athena.louisville.edu (athena.louisville.edu [136.165.1.37]) by erouter1.it-datacntr.louisville.edu (Postfix) with ESMTP id EB90022E11 for ; Mon, 11 Dec 2000 13:36:45 -0500 (EST) Received: by athena.louisville.edu (Postfix, from userid 14322) id CD9AABEC; Mon, 11 Dec 2000 13:36:17 -0500 (EST) Received: from localhost (localhost [127.0.0.1]) by athena.louisville.edu (Postfix) with ESMTP id B370FBD5 for ; Mon, 11 Dec 2000 13:36:17 -0500 (EST) Date: Mon, 11 Dec 2000 13:36:17 -0500 (EST) From: Antonio Luiz Noronha To: chemistry@ccl.net Subject: AMBER6 input files Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Thank you for all friends that had answered my question about AMBER6 input files Best Regards From chemistry-request@server.ccl.net Mon Dec 11 19:48:38 2000 Received: from panic.csc.cuhk.edu.hk (root@panic.csc.cuhk.edu.hk [137.189.6.35]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA05372 for ; Mon, 11 Dec 2000 19:48:36 -0500 Received: from hello ([137.189.38.98]) by panic.csc.cuhk.edu.hk (8.9.3/8.9.3) with SMTP id IAA27211; Tue, 12 Dec 2000 08:48:23 +0800 (HKT) From: "Wing Lok Abe Kurtz" To: "Roy Jensen" , Subject: RE: CCL:Error found in Freq calculation of G98 Date: Tue, 12 Dec 2000 08:48:42 +0800 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="US-ASCII" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) In-Reply-To: Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4522.1200 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id TAA05373 Hi, Thank you for your message. I have checked all the speelling in the input file, it is right. The job have runned the SCF cycles (l502.exe), vectors calculation (l1002.exe) and population analysis (l602.exe). Then it is killed. I also checked the hard disk usage, it remain a large amount of space. I have no idea on what is happened. Thank you very much. Regards, Kurtz -----Original Message----- From: Roy Jensen [mailto:royj@UVic.CA] Sent: Tuesday, December 12, 2000 3:17 AM To: Wing Lok Abe Kurtz Subject: Re: CCL:Error found in Freq calculation of G98 I suspect that you are trying to read from a non-existant checkpoint file. Please check the spelling of %chk= and/or send me your input file. Roy Jensen On Mon, 11 Dec 2000, Wing Lok Abe Kurtz wrote: > Dear Netters, > > I have carried out a Freq. calculation using G98. > However, the job is killed and the following error is listed. > I have checked that all the files (i.e. .int .d2e .scr .ref .chk) are presented in the machine. > Could you give me some ideas and solutions on it? > Thank you for your help. > ------------------------------------------------------------------------------ > > Leave Link 601 at Sun Nov 5 21:20:49 2000, MaxMem= 117964800 cpu: 54.2 > (Enter /usr/local/g98.a.7/g98/l701.exe) > Compute integral second derivatives. > ... and contract with generalized density number 0. > FileIO operation on non-existent file. > FileIO: IOper= 2 IFilNo(1)= -690 Len= 1 IPos= 1 Q= 1099511602512 > > > dumping /fiocom/, unit = 1 NFiles = 73 SizExt = 524288 WInBlk = 512 > defal = T LstWrd = 73135616 FType=2 FMxFil=10000 > > Number 0 0 0 0 0 501 502 503 > Base 6013440 4384768 6935040 808960 72931328 183296 192512 294400 > End 6297088 4385792 6936064 809984 73135616 184296 236612 294959 > End1 6297088 4385792 6936064 809984 73135616 184320 237056 295424 > Wr Pntr 6013440 4384768 6935040 808960 72931328 183296 192512 294400 > Rd Pntr 6013440 4384768 6935040 808960 72931328 183296 192512 294400 > > Number 508 511 514 515 516 517 518 520 > Base 804352 519680 2412544 1130496 809984 4332544 3371008 808448 > End 804382 588688 2732944 2412096 1130384 4382144 4332208 808458 > End1 804864 588800 2733056 2412544 1130496 4382208 4332544 808960 > Wr Pntr 804352 519680 2412544 1130496 809984 4332544 3371008 808448 > Rd Pntr 804352 519680 2412544 1130496 809984 4332544 3371008 808448 > > Number 521 522 523 524 526 528 530 532 > Base 4382208 4706304 4382720 6297088 4708352 6936064 4385792 7256576 > End 4382243 4707898 4384314 6934688 5345952 7256464 4706192 7576976 > End1 4382720 4708352 4384768 6935040 5346304 7256576 4706304 7577088 > Wr Pntr 4382208 4706304 4382720 6297088 4708352 6936064 4385792 7256576 > Rd Pntr 4382208 4706304 4382720 6297088 4708352 6936064 4385792 7256576 > > Number 534 536 538 545 547 548 551 552 > Base 5346304 5666816 7577088 5992960 5990912 9493504 791552 790528 > End 5666704 5987216 7897488 5992988 5992506 10131104 791590 790560 > End1 5666816 5987328 7897600 5993472 5992960 10131456 792064 791040 > Wr Pntr 5346304 5666816 7577088 5992960 5990912 9493504 791552 790528 > Rd Pntr 5346304 5666816 7577088 5992960 5990912 9493504 791590 790528 > > Number 559 562 565 569 571 575 577 579 > Base 798720 588800 803840 5989376 9172992 305664 802304 791040 > End 798722 790228 804096 5989378 9493392 519201 802354 791102 > End1 799232 790528 804352 5989888 9493504 519680 802816 791552 > Wr Pntr 798720 588800 803840 5989376 9172992 305664 802304 791040 > Rd Pntr 798720 790228 804096 5989376 9493392 305664 802304 791040 > > Number 580 581 582 583 584 585 588 590 > Base 796672 802816 799744 799232 804864 5995520 69726208 10131456 > End 798272 803680 802144 799295 805236 6012911 70687408 69725856 > End1 798720 803840 802304 799744 805376 6012928 70687744 69726208 > Wr Pntr 796672 802816 799744 799232 804864 6012911 69726208 10131456 > Rd Pntr 796672 802816 799744 799232 804864 6012911 69726208 10131456 > > Number 592 593 598 603 605 606 607 619 > Base 70687744 71649280 237056 72610816 6012928 5987328 5989888 805376 > End 71648944 72610480 237058 72931217 6012991 5988922 5990685 808186 > End1 71649280 72610816 237568 72931328 6013440 5989376 5990912 808448 > Wr Pntr 70687744 71649280 237056 72610816 6012928 5987328 5989888 805376 > Rd Pntr 70687744 71649280 237056 72931217 6012928 5987328 5989888 805376 > > Number 634 665 670 674 685 689 694 989 > Base 7897600 290304 792064 293888 2733056 295424 5993472 184320 > End 9172800 293700 796619 294268 3370656 305424 5995066 188320 > End1 9172992 293888 796672 294400 3371008 305664 5995520 188416 > Wr Pntr 7897600 290304 792064 293888 2733056 295424 5993472 184320 > Rd Pntr 7897600 290304 796619 293888 2733056 295441 5993472 184320 > > Number 991 992 993 994 995 996 997 998 > Base 188928 188416 182784 40448 182272 41472 41984 40960 > End 192210 188425 182984 40478 182292 41572 181992 41060 > End1 192512 188928 183296 40960 182784 41984 182272 41472 > Wr Pntr 188928 188416 182784 40448 182272 41472 41984 40960 > Rd Pntr 192210 188425 182984 40478 182292 41572 181992 41060 > > Number 999 > Base 237568 > End 290072 > End1 290304 > Wr Pntr 237568 > Rd Pntr 237569 > > > dumping /fiocom/, unit = 2 NFiles = 36 SizExt = 0 WInBlk = 512 > defal = F LstWrd = 7295488 FType=2 FMxFil=10000 > > Number 0 0 0 0 0 0 0 0 > Base 3289551 998579 1362472 1364068 3579879 1364134 3277101 4236104 > End 3575324 1317372 1362474 1364070 3597565 1367027 3279551 7295488 > End1 3575324 1317372 1362474 1364070 3597565 1367027 3279551 7295488 > Wr Pntr 3289551 998579 1362472 1364068 3579879 1364134 3277101 4236104 > Rd Pntr 3289551 998579 1362472 1364068 3579879 1364134 3277101 4236104 > > Number 501 502 503 508 511 520 521 522 > Base 1317372 1318372 3597945 40448 1367027 1785439 1999056 1362474 > End 1318372 1362472 3598504 40478 1436035 1785449 1999091 1364068 > End1 1318372 1362472 3598504 40478 1436035 1785449 1999091 1364068 > Wr Pntr 1317372 1318372 3597945 40448 1367027 1785439 1999056 1362474 > Rd Pntr 1317372 1318372 3597945 40448 1367027 1785439 1999056 1362474 > > Number 524 526 551 552 561 562 575 584 > Base 3598504 40578 1785481 1785449 1364133 1584011 1785519 1439431 > End 4236104 678178 1785519 1785481 1364134 1785439 1999056 1439803 > End1 4236104 678178 1785519 1785481 1364134 1785439 1999056 1439803 > Wr Pntr 3598504 40578 1785481 1785449 1364133 1584011 1785519 1439431 > Rd Pntr 3598504 40578 1785481 1785449 1364133 1584011 1785519 1439431 > > Number 603 605 619 634 665 670 674 689 > Base 678178 1364070 3274291 1999091 1436035 3575324 3597565 3279551 > End 998579 1364133 3277101 3274291 1439431 3579879 3597945 3289551 > End1 998579 1364133 3277101 3274291 1439431 3579879 3597945 3289551 > Wr Pntr 678178 1364070 3274291 1999091 1436035 3575324 3597565 3279551 > Rd Pntr 678178 1364070 3274291 1999091 1436035 3575324 3597565 3279551 > > Number 989 993 997 998 > Base 1439803 1443803 1444003 40478 > End 1443803 1444003 1584011 40578 > End1 1443803 1444003 1584011 40578 > Wr Pntr 1439803 1443803 1444003 40478 > Rd Pntr 1439803 1443803 1444003 40478 > > > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 > defal = T LstWrd = 692426240 FType=2 FMxFil=10000 > > Number 0 > Base 40448 > End 692426240 > End1 692426240 > Wr Pntr 40448 > Rd Pntr 40448 > Error termination in NtrErr: > NtrErr Called from FileIO. > > ------------------------------------------------------------------------------- > Best Regards, > > Kurtz Chiu > Dept. of Chemistry, > The Chinese University of Hong Kong > Hong Kong SAR > China > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > From chemistry-request@server.ccl.net Mon Dec 11 22:46:01 2000 Received: from flu.itsc.cuhk.edu.hk (flu.itsc.cuhk.edu.hk [137.189.6.46]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id WAA06147 for ; Mon, 11 Dec 2000 22:46:00 -0500 Received: from hello ([137.189.38.98]) by flu.itsc.cuhk.edu.hk (8.9.3/8.9.3) with SMTP id LAA10803; Tue, 12 Dec 2000 11:43:50 +0800 (HKT) From: "Wing Lok Abe Kurtz" To: "Roy Jensen" , Subject: RE: CCL:Error found in Freq calculation of G98 Date: Tue, 12 Dec 2000 11:44:09 +0800 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) In-Reply-To: Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4522.1200 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id WAA06166 Hi, Thank you very much. I think it is the point. Thank you. Regards. Kurtz -----Original Message----- From: Roy Jensen [mailto:royj@uvic.ca] Sent: Tuesday, December 12, 2000 10:47 AM To: Wing Lok Abe Kurtz Subject: Re: CCL:Error found in Freq calculation of G98 The only other thing I can think of is that the scratch file exceeds 2GB and needs to be broken into several files. Roy Jensen On Tue, 12 Dec 2000 08:48:42 +0800, you wrote: > Hi, > > Thank you for your message. > I have checked all the speelling in the input file, it is right. > The job have runned the SCF cycles (l502.exe), vectors calculation (l1002.exe) and population analysis (l602.exe). > Then it is killed. > I also checked the hard disk usage, it remain a large amount of space. > I have no idea on what is happened. > > Thank you very much. > > Regards, > > Kurtz > > -----Original Message----- > From: Roy Jensen [mailto:royj@UVic.CA] > Sent: Tuesday, December 12, 2000 3:17 AM > To: Wing Lok Abe Kurtz > Subject: Re: CCL:Error found in Freq calculation of G98 > > > I suspect that you are trying to read from a non-existant checkpoint file. > Please check the spelling of %chk= and/or send me your input file. > > Roy Jensen > > > On Mon, 11 Dec 2000, Wing Lok Abe Kurtz wrote: > > > Dear Netters, > > > > I have carried out a Freq. calculation using G98. > > However, the job is killed and the following error is listed. > > I have checked that all the files (i.e. .int .d2e .scr .ref .chk) are presented in the machine. > > Could you give me some ideas and solutions on it? > > Thank you for your help. > > ------------------------------------------------------------------------------ > > > > Leave Link 601 at Sun Nov 5 21:20:49 2000, MaxMem= 117964800 cpu: 54.2 > > (Enter /usr/local/g98.a.7/g98/l701.exe) > > Compute integral second derivatives. > > ... and contract with generalized density number 0. > > FileIO operation on non-existent file. > > FileIO: IOper= 2 IFilNo(1)= -690 Len= 1 IPos= 1 Q= 1099511602512 > > > > > > dumping /fiocom/, unit = 1 NFiles = 73 SizExt = 524288 WInBlk = 512 > > defal = T LstWrd = 73135616 FType=2 FMxFil=10000 > > > > Number 0 0 0 0 0 501 502 503 > > Base 6013440 4384768 6935040 808960 72931328 183296 192512 294400 > > End 6297088 4385792 6936064 809984 73135616 184296 236612 294959 > > End1 6297088 4385792 6936064 809984 73135616 184320 237056 295424 > > Wr Pntr 6013440 4384768 6935040 808960 72931328 183296 192512 294400 > > Rd Pntr 6013440 4384768 6935040 808960 72931328 183296 192512 294400 > > > > Number 508 511 514 515 516 517 518 520 > > Base 804352 519680 2412544 1130496 809984 4332544 3371008 808448 > > End 804382 588688 2732944 2412096 1130384 4382144 4332208 808458 > > End1 804864 588800 2733056 2412544 1130496 4382208 4332544 808960 > > Wr Pntr 804352 519680 2412544 1130496 809984 4332544 3371008 808448 > > Rd Pntr 804352 519680 2412544 1130496 809984 4332544 3371008 808448 > > > > Number 521 522 523 524 526 528 530 532 > > Base 4382208 4706304 4382720 6297088 4708352 6936064 4385792 7256576 > > End 4382243 4707898 4384314 6934688 5345952 7256464 4706192 7576976 > > End1 4382720 4708352 4384768 6935040 5346304 7256576 4706304 7577088 > > Wr Pntr 4382208 4706304 4382720 6297088 4708352 6936064 4385792 7256576 > > Rd Pntr 4382208 4706304 4382720 6297088 4708352 6936064 4385792 7256576 > > > > Number 534 536 538 545 547 548 551 552 > > Base 5346304 5666816 7577088 5992960 5990912 9493504 791552 790528 > > End 5666704 5987216 7897488 5992988 5992506 10131104 791590 790560 > > End1 5666816 5987328 7897600 5993472 5992960 10131456 792064 791040 > > Wr Pntr 5346304 5666816 7577088 5992960 5990912 9493504 791552 790528 > > Rd Pntr 5346304 5666816 7577088 5992960 5990912 9493504 791590 790528 > > > > Number 559 562 565 569 571 575 577 579 > > Base 798720 588800 803840 5989376 9172992 305664 802304 791040 > > End 798722 790228 804096 5989378 9493392 519201 802354 791102 > > End1 799232 790528 804352 5989888 9493504 519680 802816 791552 > > Wr Pntr 798720 588800 803840 5989376 9172992 305664 802304 791040 > > Rd Pntr 798720 790228 804096 5989376 9493392 305664 802304 791040 > > > > Number 580 581 582 583 584 585 588 590 > > Base 796672 802816 799744 799232 804864 5995520 69726208 10131456 > > End 798272 803680 802144 799295 805236 6012911 70687408 69725856 > > End1 798720 803840 802304 799744 805376 6012928 70687744 69726208 > > Wr Pntr 796672 802816 799744 799232 804864 6012911 69726208 10131456 > > Rd Pntr 796672 802816 799744 799232 804864 6012911 69726208 10131456 > > > > Number 592 593 598 603 605 606 607 619 > > Base 70687744 71649280 237056 72610816 6012928 5987328 5989888 805376 > > End 71648944 72610480 237058 72931217 6012991 5988922 5990685 808186 > > End1 71649280 72610816 237568 72931328 6013440 5989376 5990912 808448 > > Wr Pntr 70687744 71649280 237056 72610816 6012928 5987328 5989888 805376 > > Rd Pntr 70687744 71649280 237056 72931217 6012928 5987328 5989888 805376 > > > > Number 634 665 670 674 685 689 694 989 > > Base 7897600 290304 792064 293888 2733056 295424 5993472 184320 > > End 9172800 293700 796619 294268 3370656 305424 5995066 188320 > > End1 9172992 293888 796672 294400 3371008 305664 5995520 188416 > > Wr Pntr 7897600 290304 792064 293888 2733056 295424 5993472 184320 > > Rd Pntr 7897600 290304 796619 293888 2733056 295441 5993472 184320 > > > > Number 991 992 993 994 995 996 997 998 > > Base 188928 188416 182784 40448 182272 41472 41984 40960 > > End 192210 188425 182984 40478 182292 41572 181992 41060 > > End1 192512 188928 183296 40960 182784 41984 182272 41472 > > Wr Pntr 188928 188416 182784 40448 182272 41472 41984 40960 > > Rd Pntr 192210 188425 182984 40478 182292 41572 181992 41060 > > > > Number 999 > > Base 237568 > > End 290072 > > End1 290304 > > Wr Pntr 237568 > > Rd Pntr 237569 > > > > > > dumping /fiocom/, unit = 2 NFiles = 36 SizExt = 0 WInBlk = 512 > > defal = F LstWrd = 7295488 FType=2 FMxFil=10000 > > > > Number 0 0 0 0 0 0 0 0 > > Base 3289551 998579 1362472 1364068 3579879 1364134 3277101 4236104 > > End 3575324 1317372 1362474 1364070 3597565 1367027 3279551 7295488 > > End1 3575324 1317372 1362474 1364070 3597565 1367027 3279551 7295488 > > Wr Pntr 3289551 998579 1362472 1364068 3579879 1364134 3277101 4236104 > > Rd Pntr 3289551 998579 1362472 1364068 3579879 1364134 3277101 4236104 > > > > Number 501 502 503 508 511 520 521 522 > > Base 1317372 1318372 3597945 40448 1367027 1785439 1999056 1362474 > > End 1318372 1362472 3598504 40478 1436035 1785449 1999091 1364068 > > End1 1318372 1362472 3598504 40478 1436035 1785449 1999091 1364068 > > Wr Pntr 1317372 1318372 3597945 40448 1367027 1785439 1999056 1362474 > > Rd Pntr 1317372 1318372 3597945 40448 1367027 1785439 1999056 1362474 > > > > Number 524 526 551 552 561 562 575 584 > > Base 3598504 40578 1785481 1785449 1364133 1584011 1785519 1439431 > > End 4236104 678178 1785519 1785481 1364134 1785439 1999056 1439803 > > End1 4236104 678178 1785519 1785481 1364134 1785439 1999056 1439803 > > Wr Pntr 3598504 40578 1785481 1785449 1364133 1584011 1785519 1439431 > > Rd Pntr 3598504 40578 1785481 1785449 1364133 1584011 1785519 1439431 > > > > Number 603 605 619 634 665 670 674 689 > > Base 678178 1364070 3274291 1999091 1436035 3575324 3597565 3279551 > > End 998579 1364133 3277101 3274291 1439431 3579879 3597945 3289551 > > End1 998579 1364133 3277101 3274291 1439431 3579879 3597945 3289551 > > Wr Pntr 678178 1364070 3274291 1999091 1436035 3575324 3597565 3279551 > > Rd Pntr 678178 1364070 3274291 1999091 1436035 3575324 3597565 3279551 > > > > Number 989 993 997 998 > > Base 1439803 1443803 1444003 40478 > > End 1443803 1444003 1584011 40578 > > End1 1443803 1444003 1584011 40578 > > Wr Pntr 1439803 1443803 1444003 40478 > > Rd Pntr 1439803 1443803 1444003 40478 > > > > > > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 > > defal = T LstWrd = 692426240 FType=2 FMxFil=10000 > > > > Number 0 > > Base 40448 > > End 692426240 > > End1 692426240 > > Wr Pntr 40448 > > Rd Pntr 40448 > > Error termination in NtrErr: > > NtrErr Called from FileIO. > > > > ------------------------------------------------------------------------------- > > Best Regards, > > > > Kurtz Chiu > > Dept. of Chemistry, > > The Chinese University of Hong Kong > > Hong Kong SAR > > China > > > > > > > > > > > > > > > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > >