Subject: g98/linux: a disk usage problem

From: <[email-masked]>
Date: Wed, 19 Dec 2001 10:00:29 -0500 (GST)

Dear CCLers,

in order to use maximum of my disk capacity for a "large" MP2 calc., I 
have splitted the *rwf file in the following way:

--
%RWF=a,1800MB,b,1800MB,c,1800MB,d,1800MB,e,1800MB,f,1800MB,g,1800MB
#p mp2/6-311+G(2d,p) nmr guess=read maxdisk=12GB
--

At the disk-space most demanding point of the calc (correlated calc of 
nmr) the calc crashes as it apparently requires more disk space 
than it was allowed to allocate:

--
             Reordered first order wavefunction length =    434653128
 WUsed=    342120743 WInt=       4679168 WEnd=     752340992
 Dk804=   -331254506 Dk1111=           0 Dk1112=   538051750
 MaxDsk=  1610612736 LAFull=   434653128 LimDsk=  1610612736
 NUsed=  110526959  226931055  411771717  194624975 1170984046 1106062213
 In DefCFB: NBatch=  1, ICI= 42, ICA=351, LFMax=  4
             Large arrays: LIAPS=  1143323488, LIARS=  1812020608 words.
 No file to extend for IUnit=  1 -- out of disk space.
 Error termination in NtrErr:
 NtrErr called from NtrExt.
--

At the same time, however, the "maxdisk" keyword ensures that _less_ space 
should be required than available in the 7 *rwf files (which is less than 
my disk capacity). Is there a stronger way of telling the code how much disk 
can be used, or can this be a compilation-related problem? Many thanks 
for any hint.

Marketa