CCL:G: problems with PBC calculation with G03 version B01
- From: "Ol Ga" <eurisco1|pochta.ru>
- Subject: CCL:G: problems with PBC calculation with G03 version
B01
- Date: Mon, 6 Apr 2009 12:28:51 -0400
Sent to CCL by: "Ol Ga" [eurisco1 ~~ pochta.ru]
Dear Andreea,
It is necessary to increase amount of RAM avaiable for the task. For instance,
%mem=512mb.
Sincerely,
Ol Ga
PS:
#MaxDisk=2000Mb is again very strong limit. I suggest you to increase this
value, too.
> 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.