Subject: CCL:G:G94 memory problem

From: Stephan Graf <[email-masked]>
Date: Wed, 29 Oct 1997 11:07:20 +0100

Dear netters,

I try to calculate MP2 frequencies with Gaussian 94 on a NEC-SX4 using
the following command line : 
 ----------------------------------------------------------------------
 %mem=900MB
 #p MP2=(full,verystingy) gen scf=direct freq=(HPmodes,NoRaman) nopop g
 eom=check guess=check
 ----------------------------------------------------------------------

The user-specified basis set needs 246 basis functions.

The calculation stops always after link 1110 with a memory error
message  :

 Do as many integral derivatives as possible in FoFDir.
 G2DrvN: MDV= 117964800.
 G2DrvN: can do   9 atoms at a time, so will make   1 passes doing
MaxLOS=3.
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 3 MinRaf= 0 MaxRaf= 3.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0
JSym2E=0.
 FoFDir used for L=0 through L=3.
 Leave Link 1110 at Tue Oct 21 18:07:15 1997, MaxMem=  117964800 cpu:   
1044.7
sh: 8728 Exceeded memorysize limit

Its seems that G94 hasn't enough memory even I allow it to use 
up to 900MB and the estimate from the manual is only 52 MBytes
(Gaussian94 release notes, revision D.2). The queue on which this job
was submitted suported up to 1500 MB .

Have you ever had a similar problem?

I would appreciate any help on this topic.

Many thanks in advance,

Stephan

-- 
Stephan Graf
University of Berne
Dept. of Chemistry and Biochemistry, Group Leutwyler
Freiestrasse 3                    Phone: ++41/31/631 42 40
CH-3012 Bern                      Fax  : ++41/31/631 39 94
Switzerland                       email: [email-masked]