I get error message 'Numerical result out of range' after 8-9 ours running


Just Got Here
I'm new in NWChem software, I only have run very small organic molecules to try the software without problems.
This time I tried to run a molecule with 28 atoms using my laptop (Sony VAIO 4GB RAM, Processor AMD E-350 Dual 64-bit, SO Ubuntu 12.04 LTS in dual-boot with Windows 7 Home Basic). I compiled NWChem in Ubuntu.

To get the input code, I use Avogadro in Extensions/NWChem and I defined what you see below.

Geometry Optimization

Theory: B3LYP

Basis: 6-31G(d)

Format: Cartesian

Multiplicity: 1

Charge: 0

I'll try to solve it by myself, but maybe someone had this problem before or maybe the problem is just a little detail in the code or the characteristics of my laptop, and maybe someone could help me to solve it quickly.

Well the program starts running good, but after 8 or 9 hours it stops and displays the massage below:

Quote:
Last System Error Message from Task 0:: Numerical result out of range
 0: ARMCI aborting 0 (0).
system error message: Numerical result out of range


In the output file I got this:

Quote:
------------------------------------------------------------------------
dft optimize failed                                                                     0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
48: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation


For further details see manual section:                                                                                                                                                                                                                 
0:0:dft optimize failed:: 0
(rank:0 hostname:VPCEL10EL-Nabucodonosor pid:3358):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
 0: ARMCI aborting 0 (0). [/quote]



I share with you the input and output files, maybe it will be usefull to you to understand what's happening.

input file
output file

Thanks in advance...

Clicked A Few Times
It depends on the Maximum number of steps used to reach the convergence.
The default number is 20.

You can increase this number adding the Driver module in your input:

driver
maxiter XXX
end

where XXX are the maximum number of steps that you want to set. Usually I use 500.

More information here:
http://nwchemgit.github.io/index.php/DRIVER


Ale

Just Got Here
Thanks, I didn't know that. Though, I realized that I can use that output file to create and run another input file and the optimization finished well...

Thank you so much...

Luis J. Romero


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