g98/linux: a disk usage problem
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