| 6:02:02 PM PDT - Sat, Oct 12th 2013 |
|
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...
|
|
|