From NWChem
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Just Got Here
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| 6:02:02 PM PDT - Sat, Oct 12th 2013 |
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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...
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Edited On 6:04:50 PM PDT - Sat, Oct 12th 2013 by Luisjromero
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Clicked A Few Times
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| 1:21:51 AM PDT - Mon, Oct 14th 2013 |
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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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Just Got Here
Threads 2
Posts 3
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| 7:51:09 PM PST - Sun, Jan 26th 2014 |
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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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