[molpro-user] DFT using MolPro2006.2
jghill at wsu.edu
Tue Mar 3 16:43:14 GMT 2009
How large is your system/basis set? The calculation seems to be asking
for ~5 exawords (around 40 exabytes) of RAM!
I assume your version of Molpro runs correctly for other systems? Does
it pass the testjobs?
On 2 Mar 2009, at 21:19, Hongli Tao wrote:
> Dear All,
> I got this error when I tried to do a dft calculation.
> Density functional group B=B88
> Functional: B88(Automatically generated
> B88) Gradient terms: *
> Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy
> (1988)) Gradient terms: 1
> Use grid at 1800.2
> Functional: B88 Factor: 1.0000
> Functional: LYP Factor: 1.0000
> Generated new metagrid on record 1800.2 with target accuracy
> 1.0D-06 and 41124 points in CPU time 0.5
> Computed new grid on record 1800.1 in CPU time 0.7
> insufficient memory available - require 4960947951424378624
> the request was for real words
> ERROR EXIT
> CURRENT STACK: MAIN
> Thank you in advance if you can provide any suggestions!
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