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

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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://www.nwchem-sw.org/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...
Edited On 6:04:50 PM PDT - Sat, Oct 12th 2013 by Luisjromero

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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://www.nwchem-sw.org/index.php/DRIVER


Ale

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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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