Author Topic: hessfreq keyword  (Read 6047 times)

patrikrydberg

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hessfreq keyword
« on: November 28, 2011, 10:32:53 am »
What's the real key-word for updating the hessian at every X steps during geometry optimizations using statpt?
in different version of the manuals it has different names.
I've found the following
 hessfreq
 hssfreq
 hssfrq

If I wan't the update to be equal to a full hessian calculation with aoforce, do I need to change any other keyword as well?

Arnim

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Re: hessfreq keyword
« Reply #1 on: November 28, 2011, 04:27:55 pm »
Hi,

only hssfreq is appears in the manual. define writes just that and statpt only understands that.
Where did you find the other syntax???

Cheers,

Arnim

patrikrydberg

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Re: hessfreq keyword
« Reply #2 on: November 29, 2011, 10:52:28 am »
in manuals for older versions there are other spellings.

patrikrydberg

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Re: hessfreq keyword
« Reply #3 on: November 29, 2011, 11:39:33 am »
and still using "hssfreq 1" leads to a normal powell hessian update, not a full frequency calculation at each step.

There is no mentioning of this keyword in statpt.out, does that indicate there is something wrong?


Arnim

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Re: hessfreq keyword
« Reply #4 on: November 29, 2011, 03:57:16 pm »
Hi,

actually, it is a bit confusing. statpt interprets the hssfreq keyword and sets calchess in optinfo. From optinfo jobex decides, if an aoforce calculation is done or not.
It can be check direktly from the standard output stream, if an aoforce calculation is done or not. A message from 'force' should appear.
For hssfreq 1 it should look like this:

convgrep will be taken out of the TURBODIR directory
 ridft ended normally
OPTIMIZATION CYCLE 1
 rdgrad ended normally
 force ended normally
  statpt ended normally
 ridft ended normally
OPTIMIZATION CYCLE 2
 rdgrad ended normally
 force ended normally
  statpt ended normally
 ridft ended normally
OPTIMIZATION CYCLE 3
 rdgrad ended normally
 force ended normally
  statpt ended normally
 ridft ended normally
...

Best regards,

Arnim

patrikrydberg

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Re: hessfreq keyword
« Reply #5 on: November 29, 2011, 04:25:43 pm »
I don't get that message.
Found that the hessian from my last aoforce calculation has not been saved to a file, but only saved as a projected hessian in the control file. Could this possibly be the problem?

patrikrydberg

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Re: hessfreq keyword
« Reply #6 on: November 30, 2011, 12:14:38 pm »
recomputed the hessian and saved it to file, still no success
I'm using version 6.3.1 with B3-LYP, no RI approximation.

Could there possibly be some keyword conflict? i.e. hssfreq does not work if I use something else at the same time?

So far my output from the ongoing optimization is

Quote
dscf ended normally
 grad ended normally
 grad ended normally
  statpt ended normally
 dscf ended normally
 grad ended normally
 grad ended normally
 grad ended normally
 grad ended normally
0 -------------------------------------FORTRAN server ends

could the extra "grad" lines indicate something?
« Last Edit: November 30, 2011, 12:16:27 pm by patrikrydberg »

Arnim

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Re: hessfreq keyword
« Reply #7 on: November 30, 2011, 12:46:13 pm »
You probably are running it with PARA_ARCH=SMP. Since grad is parallelized only with MPI, all task will signal "grad ended normally", while the SMP parallelized codes dscf and aoforce only write it out once. This shouldn't be a problem. On a test system from me the aoforce call are working properly with your settings. Could you send your example to turbomole@cosmologic.de. Maybe it is easier to see what is happening then.

Arnim



patrikrydberg

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Re: hessfreq keyword
« Reply #8 on: November 30, 2011, 12:49:46 pm »
yes I'm running with PARA_ARCH=SMP.

Since my current run might be working, I'll await the results. It seems to be running much fewer iterations / hour.
I'll post the results of adding
$hessian file=hessian
to the initial frequency calcuation here once the calculation converges.

patrikrydberg

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Re: hessfreq keyword
« Reply #9 on: January 31, 2012, 07:27:41 pm »
$hessian file=hessian solved my problem