ga get2eri: cannot allocate scr 2
Clicked A Few Times
9:45:43 PM PDT - Sun, Apr 15th 2012
Hello everyone,

I met a question when I ran a program for dft optimize, The following is the reason why the program stops: 


------------------------------------------------------------------------

ga_get2eri: cannot allocate scr        2

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

   31: task qmmm dft optimize

------------------------------------------------------------------------

I just don't know how to solve the problem, maybe you can help me.

Thanks for your attention. Any suggestion will be appreciated.
Cui Wang

Forum Vet
9:46:32 AM PDT - Mon, Apr 16th 2012
Need to increase memory line
Cui Wang,
You need to increase the memory line, e.g.


memory 1200 mb

Edo

Forum Regular
10:34:57 AM PDT - Mon, Apr 16th 2012
Hi Cui,

We addressed another issue related to this in NWChem 6.1. Are you using NWChem 6.0 or NWChem 6.1 ?

Best,
-Niri

Clicked A Few Times
6:39:10 PM PDT - Mon, Apr 16th 2012
Quote:Edoapra Apr 16th 4:46 pm
Cui Wang,
You need to increase the memory line, e.g.


memory 1200 mb

Edo



Thanks very much, I have solved the problem according to your suggestion.

Clicked A Few Times
6:50:38 PM PDT - Mon, Apr 16th 2012
Quote:Niri Apr 16th 5:34 pm
Hi Cui,

We addressed another issue related to this in NWChem 6.1. Are you using NWChem 6.0 or NWChem 6.1 ?

Best,
-Niri


Hi Niri,

I am using NWChem 6.0, Maybe I should pay attention to the changes in NWChem 6.1 compared with
NWChem 6.0. Thanks very much.

Cui


Forum >> NWChem's corner >> Running NWChem