From owner-chemistry@ccl.net Mon Oct 25 11:11:00 2010 From: "Victor Rosas Garcia rosas.victor=gmail.com" To: CCL Subject: CCL: NBO+ECP GAMESS error Message-Id: <-42999-101025110109-22893-3OIKaVGVXUgZw/fRa4qjUw|,|server.ccl.net> X-Original-From: Victor Rosas Garcia Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 25 Oct 2010 10:00:52 -0500 MIME-Version: 1.0 Sent to CCL by: Victor Rosas Garcia [rosas.victor],[gmail.com] Hello everybody, I am trying to run a Natural Energy Decomposition Analysis on an RHF/LANL2DZdp wavefunction using GAMESS VERSION = 25 MAR 2010 (R2) but the job crashes.  The smallest case I have found that reproduces the error is as follows:  $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=ZMT NOSYM=1 $END  $CONTRL UNITS=ANGS PP=READ EXETYP=RUN $END  $INTGRL NOPK=1 $END  $BASIS EXTFIL=.TRUE. GBASIS=LANL2DZD $END  $NBO $END  $DEL NEDA END       NEDA (1,2) (3) END  $END  $DATA LiCl..H2O...rhf/lanl2dzdp C1  LI  CL   1   2.0993427  O    1   1.9020655   2  179.9605863  H    3    .9500458   1  126.3708465  2  178.7919157  H    3    .9500458   4  107.2871778  1 -179.9941078  $END  $ECP   NONE   CL-ECP GEN   10   2   5           ----- d   potential            -----         -10.0000000        1             94.8130000          66.2729170        2            165.6440000         -28.9685950        2             30.8317000         -12.8663370        2             10.5841000          -1.7102170        2              3.7704000   5           ----- s-d potential            -----           3.0000000        0            128.8391000          12.8528510        1            120.3786000         275.6723980        2             63.5622000         115.6777120        2             18.0695000          35.0606090        2              3.8142000   6           ----- p-d potential            -----           5.0000000        0            216.5263000           7.4794860        1             46.5723000         613.0320000        2            147.4685000         280.8006850        2             48.9869000         107.8788240        2             13.2096000          15.3439560        2              3.1831000   NONE   NONE   NONE  $END which is basically an example from the NBO manual modified to use the LANL2DZdp basis set.  If I use the 6-31G* basis set, no problem.  The job fails with the following error message:  --------------   Fragment  1:  --------------           ECP ANGULAR INTS.........     0.00 SECONDS  *** ERROR *** IN -DAWRIT- ROUTINE ON NODE   0  DAWRIT HAS REQUESTED A RECORD WITH LENGTH DIFFERENT THAN BEFORE - ABORT FORCED.  DAF RECORD    92 NEW LENGTH =         0 OLD LENGTH =       162  EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Mon Oct 25 08:16:00 2010       580000  WORDS OF DYNAMIC MEMORY USED  STEP CPU TIME =     0.00 TOTAL CPU TIME =        1.1 (    0.0 MIN)  TOTAL WALL CLOCK TIME=        1.4 SECONDS, CPU UTILIZATION IS  82.22%  ddikick.x: application process 0 quit unexpectedly.  ddikick.x: Sending kill signal to DDI processes.  ddikick.x: Execution terminated due to error(s). so the NBO analysis has no problem, it fails only on reaching the NEDA part.  Looking through the CCL archives, I found a message from 2002 (http://ftp.ccl.net/chemistry/resources/messages/2002/05/27.005-dir/index.html) with an almost identical problem, but I have not located any responses to it. Any ideas? Victor From owner-chemistry@ccl.net Mon Oct 25 12:15:00 2010 From: "Benjamin William Stein benjaminwstein]-[gmail.com" To: CCL Subject: CCL: NRT analysis in NBO Message-Id: <-43000-101024192157-932-0RTv1Dgtf/qJeL5CIAe0hA]-[server.ccl.net> X-Original-From: "Benjamin William Stein" Date: Sun, 24 Oct 2010 19:21:51 -0400 Sent to CCL by: "Benjamin William Stein" [benjaminwstein:gmail.com] Hello CCL subscribers, I'm currently attempting to use the NRT functionality in NBO, and I'm running into a bit of a problem. When running NRT on larger molecules (~30 atoms and up, smaller systems work like a champ), I get the following error: NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 1094 Memory requirements : 19854228 words of 19874498 available FATAL ERROR: Too many resonance structures, MAXRES = 1094. TOPSTR: Too many resonance structures. Looking back through the CCL list I found a brief discussion of this problem (http://www.ccl.net/cgi-bin/ccl/message-new?2009+05+18+001) where it was suggested that recompiling NBO with additional memory would likely help the issue. We would need to purchase the source code version of NBO (we are currently using the version provided with ADF2010, which is compiled to use 20MW of memory), and so we wanted to verify that memory is indeed our problem before purchase. Also, is there any downside to simply recompiling NBO to allocate a very large amount of memory (1 GW or so)? Thanks, Benjamin Stein Graduate Student University of New Mexico Department of Chemistry and Chemical Biology From owner-chemistry@ccl.net Mon Oct 25 13:40:00 2010 From: "Nuno A. G. Bandeira nuno.bandeira{=}ist.utl.pt" To: CCL Subject: CCL: NRT analysis in NBO Message-Id: <-43001-101025133131-28063-85SrheIaI6XdYE4GVF//aA(~)server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="ISO-8859-1"; format=flowed Date: Mon, 25 Oct 2010 19:30:58 +0200 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira-#-ist.utl.pt] On 25-10-2010 01:21, Benjamin William Stein benjaminwstein]-[gmail.com wrote: > Sent to CCL by: "Benjamin William Stein" [benjaminwstein:gmail.com] > > > Hello CCL subscribers, > > I'm currently attempting to use the NRT functionality in NBO, and I'm running into a bit of a > problem. When running NRT on larger molecules (~30 atoms and up, smaller systems work like a > champ), I get the following error: > > > NATURAL RESONANCE THEORY ANALYSIS: > > Maximum reference structures : 20 > Maximum resonance structures : 1094 > Memory requirements : 19854228 words of 19874498 available > > > FATAL ERROR: Too many resonance structures, MAXRES = 1094. You may toy with the keywords NRTMEM and NRTTHR to get only the biggest resonance structures and work all the way down to delocalising the system a bit more. You may recompile the NBO code to use more memory but my experience with NRT teaches me that big systems are always fraught with disaster for all sorts of reasons. Not least because generally the bigger the system the more resonance structures you tend to have regardless of how well localised the bonds are. Even if you recompile the NBO code as I did to use more memory you're likely to wait for days or even months for the program to finish. I once tried it on Fe3(CO)12 and after a month of calculation I finally gave up. Sorry to be discouraging :-( -- Nuno A. G. Bandeira, AMRSC Departamento de Química Física i Inorgánica Despatx 207, N4 - Universitat Rovira i Virgili Campus Sescelades, Carrer Marcel.lí Domingo 43007 Tarragona - SPAIN http://cqb.fc.ul.pt/intheochem/nuno/ -- From owner-chemistry@ccl.net Mon Oct 25 20:00:00 2010 From: "David Gallagher gallagher.da * gmail.com" To: CCL Subject: CCL: COSMOtherm Training, Nov 2010, Salt Lake City Message-Id: <-43002-101025130414-28482-1UOF7US3qInhXFe6IbApcg++server.ccl.net> X-Original-From: David Gallagher Content-Type: multipart/alternative; boundary="=====================_21757359==.ALT" Date: Sun, 24 Oct 2010 17:40:16 -0700 Mime-Version: 1.0 Sent to CCL by: David Gallagher [gallagher.da%a%gmail.com] --=====================_21757359==.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed COSMOtherm training course (Free) COSMOtherm hands-on training session for users and those interested to learn more about this popular thermodynamic property prediction package. No prior experience necessary. A FREE evaluation copy of COSMOtherm will be provided (Windows, Mac, Linux), but please bring your own laptop. Venue and time: Tuesday 9th November 2010 (6.30PM - 8.00PM) AIChE, Salt Palace Convention Center, Salt Lake City, UT, (Room 260 A) Registration: No charge, but space limited, so please reserve your place by Email to dgallagher]=[cacheresearch.com indicating your institution, location, and platform (Windows, Mac, or Linux) For further information visit: http://www.cacheresearch.com/aiche.html#training --=====================_21757359==.ALT Content-Type: text/html; charset="us-ascii" COSMOtherm training course (Free)

COSMOtherm hands-on training session for users and those interested to learn more about this popular thermodynamic property prediction package.  No prior experience necessary.  A FREE evaluation copy of COSMOtherm will be provided (Windows, Mac, Linux), but please bring your own laptop.

Venue and time:
Tuesday 9th November 2010 (6.30PM - 8.00PM)
AIChE, Salt Palace Convention Center, Salt Lake City, UT, (Room 260 A)

Registration:
No charge, but space limited, so please reserve your place by Email to dgallagher]=[cacheresearch.com indicating your institution, location, and platform (Windows, Mac, or Linux)

For further information visit: http://www.cacheresearch.com/aiche.html#training --=====================_21757359==.ALT--