From owner-chemistry ":at:" ccl.net Mon Apr 6 20:43:00 2009 From: "Cristian V. Diaconu cvdiaconu-$-rice.edu" To: CCL Subject: CCL:G: problems with PBC calculation with G03 version B01 Message-Id: <-39020-090406202402-28879-2Z2evf40bvRHciCvbCNepA:+:server.ccl.net> X-Original-From: "Cristian V. Diaconu" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 06 Apr 2009 18:47:26 -0500 MIME-Version: 1.0 Sent to CCL by: "Cristian V. Diaconu" [cvdiaconu-#-rice.edu] Looks like you are low on memory. Try increasing %mem, and please use #p to start route, so you get more info. Try setting %mem= to half or your computer RAM, and increase it up to 3/4 if that fails. Do not use more than about 3/4 of your computer memory because the calculation will become unreasonably slow. Chris Andreea B abalaceanu_._yahoo.com wrote: > Sent to CCL by: "Andreea B" [abalaceanu^^^yahoo.com] > Hello everybody! > > I am a Master stundent and Im currently working with Gaussian03, trying to compute PBC calculations. There is very little information available on this subject, and I would really need some help. > This is my input line: > > %chk=arm_opt3 > %mem=64mb > %nproc=1 > Will use up to 1 processors via shared memory. > Default route: MaxDisk=2000MB > ---------------------------- > # opt=tight rpbepbe/6-31g(d) > ------- > arm opt > ------- > Symbolic Z-matrix: > Charge = 0 Multiplicity = 1 > C 0. 0. 0. > H -0.1483 0.36848 -0.99354 > H -0.1483 0.79469 0.70098 > C 1.43408 -0.54431 0.13691 > H 1.583 -0.91102 1.13101 > H 1.58177 -1.34029 -0.56274 > O 2.36933 0.50414 -0.1295 > C 3.70123 0. 0. > C 7.40247 0. 0. > C 11.1037 0. 0. > C 14.80493 0. 0. > H 3.55293 0.36848 -0.99354 > H 7.25416 0.36848 -0.99354 > H 10.9554 0.36848 -0.99354 > H 14.65663 0.36848 -0.99354 > H 3.55293 0.79469 0.70098 > H 7.25416 0.79469 0.70098 > H 10.9554 0.79469 0.70098 > H 14.65663 0.79469 0.70098 > C 5.13531 -0.54431 0.13691 > C 8.83655 -0.54431 0.13691 > C 12.53778 -0.54431 0.13691 > C 16.23901 -0.54431 0.13691 > H 5.28423 -0.91102 1.13101 > H 8.98546 -0.91102 1.13101 > H 12.6867 -0.91102 1.13101 > H 5.283 -1.34029 -0.56274 > H 8.98423 -1.34029 -0.56274 > H 12.68546 -1.34029 -0.56274 > H 16.3867 -1.34029 -0.56274 > O 6.07056 0.50414 -0.1295 > O 9.77179 0.50414 -0.1295 > O 13.47303 0.50414 -0.1295 > O 17.17426 0.50414 -0.1295 > C 16.45334 -1.0721 1.56767 > H 15.81973 -1.91805 1.73443 > H 17.47576 -1.36239 1.69132 > H 16.21346 -0.30258 2.27137 > Tv 18.50617 0. 0. > > And this is the error message I get: > > After all major allocation allocation failure: iend,mxcore= 6642744 6600619 > Error termination via Lnk1e in C:\G03W\l502.exe at Sat Apr 04 07:54:10 2009. > Job cpu time: 0 days 18 hours 24 minutes 19.0 seconds. > File lengths (MBytes): RWF= 233 Int= 0 D2E= 0 Chk= 22 Scr= 1 > > Thank you very much in advance for your help. > > Andreea. > > abalaceanu ~ yahoo.com> > > > -- Cristian V. Diaconu Postdoctoral Research Associate Department of Chemistry - MS60 Rice University PO Box 1892 Houston, TX 77251-1892 Phone: 713-348-3734 Email: cvdiaconu.:+:.rice.edu