optimization failed

From NWChem

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Hello NWCHEM-users,

, I came across a problem which I tried to solve by using the manual, but I found i no such entry:


.......
A block with only 1 ij-pair, 1 kl-pair and 1 quartet
requires more memory than the input-upper-limit     
input limit = 10000000 requested = 25577924
Change the value of LIMXMEM
by adding this input line

[u]set int:txs:limxmem[/u] 25577924

------------------------------------------------------------------------
texas:blksizer 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
72: task DFT freq
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured while computing integrals
------------------------------------------------------------------------
How can I increase the number of limxmem?
I should mention that I use opmpi-1.2.9 , intel ifort icc 13.0.0 and intel 2013-library.
OS: debian 6.0.7 with two proc. and RAM 3.7GB

Any suggestion is highly appreciated!

greetings Alfred

Forum Vet
Threads 9
Posts 1396
Alfred
The fix is to add the set int:txs:limxmem 25577924 line in the input line just before the task as shown below

dft
...
end

set int:txs:limxmem 25577924

task dft freq


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