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dft optimize failed

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Posts 22
7:12:30 AM PDT - Wed, Jul 11th 2012
Hi there,

I have got "dft optimize failed" after 200 steps running the following input with NWChem 6.1 and 6.0. Please can anybody advise what is wrong with the input as below. This case is running on Cray XE6.

echo
start co
title "co"
print medium

geometry
 C                     0.02130486    -0.67185363     0.00000000

 O                    -0.07773307     0.48364394     0.00000000
end

basis
 o   library "DZVP (DFT Orbital)"

 h   library "DZVP (DFT Orbital)"

 c   library "DZVP (DFT Orbital)"
end

driver
 tight

 maxiter 200

 xyz final
end

dft
 xc beckehandh

 mulliken
end

task dft optimize


Thanks,

Yudong
Edited On 8:55:08 AM PDT - Wed, Jul 11th 2012 by Ysun

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Posts 22
7:40:14 AM PDT - Wed, Jul 11th 2012
removed
Edited On 7:42:35 AM PDT - Wed, Jul 11th 2012 by Ysun

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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8:10:25 AM PDT - Wed, Jul 11th 2012
Did you want to remove the whole post or are you still looking for feedback.

Bert


Quote:Ysun Jul 11th 2:40 pm
removed

Clicked A Few Times
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Posts 22
8:28:43 AM PDT - Wed, Jul 11th 2012
Quote:Bert Jul 11th 8:10 am
Did you want to remove the whole post or are you still looking for feedback.

Bert


Quote:Ysun Jul 11th 2:40 pm
removed

No, I am still looking for feedback. My second post should be a new thread so I removed it from here.

Yudong

  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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2:21:36 PM PDT - Wed, Jul 11th 2012
Hi Yudong,

I have tried your input on my Redhat Linux box. I got the geometry optimization to converge in 5 steps to -112.58608241 Hartree without changing your input at all. I managed to get the same answer using both nwchem-6.0 and nwchem-6.1.1. So it seems that I cannot reproduce the problems you are seeing. Could you send me your output (hubertus dot vandam at pnnl dot gov), please? Maybe I can spot something.

Huub

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Posts 22
8:29:22 AM PDT - Tue, Jul 17th 2012
Quote:Huub Jul 11th 2:21 pm
Hi Yudong,

I have tried your input on my Redhat Linux box. I got the geometry optimization to converge in 5 steps to -112.58608241 Hartree without changing your input at all. I managed to get the same answer using both nwchem-6.0 and nwchem-6.1.1. So it seems that I cannot reproduce the problems you are seeing. Could you send me your output (hubertus dot vandam at pnnl dot gov), please? Maybe I can spot something.

Huub

Hi Huub,

I emailed the output file to you a few days ago. I think you may have received it.

Thanks,

Yudong

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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1:28:21 PM PDT - Tue, Jul 17th 2012
Huub is in Europe right now, he should get back to you early next week.

Bert


Quote:Ysun Jul 17th 3:29 pm
Quote:Huub Jul 11th 2:21 pm
Hi Yudong,

I have tried your input on my Redhat Linux box. I got the geometry optimization to converge in 5 steps to -112.58608241 Hartree without changing your input at all. I managed to get the same answer using both nwchem-6.0 and nwchem-6.1.1. So it seems that I cannot reproduce the problems you are seeing. Could you send me your output (hubertus dot vandam at pnnl dot gov), please? Maybe I can spot something.

Huub

Hi Huub,

I emailed the output file to you a few days ago. I think you may have received it.

Thanks,

Yudong

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Posts 22
6:58:20 AM PDT - Wed, Aug 1st 2012
Hi Huub,

Have you spotted anything wrong in my output?

Cheers,

Yudong

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Posts 22
4:52:09 AM PDT - Mon, Aug 6th 2012
Hi NWChem guys,

Please can you help me check if the input in the first post can work on your Cray XE6. It is not converging on our Cray XE6 with the same build of NWChem 6.1 as in my another post of "half int file".

Thanks,

Ysun

Gets Around
Threads 1
Posts 124
11:59:38 AM PDT - Mon, Aug 6th 2012
Nothing wrong in the input file
Ysun
I didn't have any convergence problem running your input file with NWChem 6.1 on the ORNL Cray XE6.

I would suggest you to try to complete your NWChem build (that I am trying to assist in the thread "half int file"),
and then try this input file again with that NWChem binary.

Cheers, Edo

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Posts 22
4:58:33 AM PDT - Fri, Aug 10th 2012
Edo,

The dft optimize failed error still exists using the newly-compiled NWChem 6.1.1. The job is run on 32 cores. The last lines of the output are:

               Final and change from initial internal coordinates

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






                               Z-matrix (autoz)

                               -------- 



Units are Angstrom for bonds and degrees for angles



     Type          Name      I     J     K     L     M      Value       Change

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

   1 Stretch                  1     2                       1.15973   -0.00001



==============================================================================
                               internuclear distances

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

      center one      |      center two      | atomic units |  angstroms

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

   2 O                |   1 C                |     2.19157  |     1.15973

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

                        number of included internuclear distances:          1

==============================================================================




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

dft optimize failed                                                                     0

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

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

 current input line : 

   28: 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
Application 2581875 exit codes: 134
Application 2581875 resources: utime ~42s, stime ~32s

Gets Around
Threads 1
Posts 124
10:53:38 AM PDT - Fri, Aug 10th 2012
Does it fail at small core counts too?
Yudong,
Does the jobs fail when you run the job with a single core, too?

Cheers, Edo

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Posts 22
3:30:10 AM PDT - Mon, Aug 13th 2012
Edo,

It has got the same "dft optimize failed" error when running on a single core.

Thanks,

Yudong

Gets Around
Threads 1
Posts 124
11:20:11 AM PDT - Tue, Aug 14th 2012
Please add "clear" to the driver section
Yudong,
Since Hessian that were left from previous runs might be causing your problem,
please add the clear keyword to the driver section, e.g.

driver

 clear

 tight

 maxiter 200

 xyz final

end

Clicked A Few Times
Threads 2
Posts 22
2:52:28 AM PDT - Fri, Aug 17th 2012
Edo,

The clear keyword has done the job. The simulation works fine now with NWChem 6.1.1.

Thanks,

Yudong


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