help about gaussian
- From: "weiz" <weiz$at$mail.rochester.edu>
- Subject: help about gaussian
- Date: Thu, 08 Jan 2004 13:09:38 -0500
Hi, all:
I am doing the geometry optimization of a system with 132 atoms. and I
used the keyword "opt=modredundant" to constrain some distances and
dihedral angles. the input file is like following:
****************************
#T RHF/6-31G(d) Opt=ModRedundant Test
Test
0 1
C 0.1 0.1 0.1
.............. //the XYZ format coordinates
.............
.............
N1 N2 N3 N4 F //the constraints, about 32 constraints in total
N6 N7 F
........
.............
************************
the calculation stopped after 8 hours and gave the error message like
this:
**************************
ShPair-CalcS2-2 allocation failure: iend,mxcore= 3448329 2993230
Error termination via Lnk1e in
/usr/local/stow/Gaussian-linda/g98/l701.exe.
Job cpu time: 0 days 9 hours 21 minutes 46.1 seconds.
File lengths (MBytes): RWF= 598 Int= 0 D2E= 0 Chk= 21 Scr= 1
**************************
Could anybody tell me what is going on here? Thank you very much.
Wei Zhuang