Author Topic: $hessian : could not find file <hessian> !  (Read 8742 times)

greisen

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$hessian : could not find file <hessian> !
« on: July 07, 2011, 06:30:57 pm »
Hi,

I have done a geometry optimization using cosmo and would like to calculate the hessian. To include the cosmo- treatment I am using the NumForce

NumForce -ri -c -cosmo > NumForce.log

but it gives me the error

 $hessian : could not find file <hessian> !

how do I specify it to calculate the hessian?

Thx,

Arnim

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Re: $hessian : could not find file <hessian> !
« Reply #1 on: July 08, 2011, 12:44:11 pm »
Hi,

in older version you should find an error message in your NumForce.log.
In the current version you will get this message:
PLEASE NOTE: -cosmo does not make sense in combination with -c.
For a frequency calculation the structure should be converged
If you are interested in the Hessian, -cosmo is not needed
In this case the full relaxed cosmo charges are used.

Cheers,

Arnim


greisen

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Re: $hessian : could not find file <hessian> !
« Reply #2 on: July 09, 2011, 11:25:37 am »
Hi,

The geometry is converged and I do not get any error message in the NumForce.log file. I have tried with and without the -cosmo option but still not hessian is calculated - I have look in the log-files generated during the run but I was not able to locate the error there

any advise how to debug this?

Cheers

Arnim

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Re: $hessian : could not find file <hessian> !
« Reply #3 on: July 10, 2011, 09:10:07 pm »
Hi,

in that case it is quite likely, that one (or more) of the steps did not produce a proper gradient.
It should be possible to find that step in the output file, but you can also go to numforce/KraftWerk
and check the *.log files there. 
 
Best regards,

Arnim

m.schmeisser

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Re: $hessian : could not find file <hessian> !
« Reply #4 on: August 03, 2011, 11:38:14 am »
Hi,

this just happened to me because there was not enough memory to do the jobs simultaneously.
Would be nice if Numforce would check up on that and print some error before starting aoforce.

I will switch to a machine with more memory. Can I tell Numforce to do the jobs one after another, but mpi-parallelized, instead of running a bunch of jobs at once?

Cheers, Martin

mercedes

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Re: $hessian : could not find file <hessian> !
« Reply #5 on: July 06, 2012, 01:59:14 pm »
Hey,
I think I have got the same error message

 $hessian : could not find file <hessian> !

 MODTRACE: no modules on stack

  HSSRD : error reading $hessian !
 force ended abnormally

I did an excited state optimization using jobex -level cc2 with $scfconv        8

after that I started NumForce with NumForce  -level cc2 -central -d 0.02 > force.out

and in the control file I wrote

$ricc2
  cc2
  geoopt model=cc2 (a 1)
$excitations
  irrep=a  multiplicity=  1  nexc=  3  npre=  6  nstart=  9
  xgrad states=(a 1)
  spectrum  states=all  operators=xdiplen,ydiplen,zdiplen
  exprop  states=all operators=diplen
...

but I still get the error message and there is no hessian file in my directory


I already checked the KraftWerk log file but there is no error message.

Has someone a solution for this problem?

Christof

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Re: $hessian : could not find file <hessian> !
« Reply #6 on: August 20, 2012, 10:04:17 am »
Hi,
I had the same problem with an excited state frequency calculation with Turbomole6.1. After a lot of unsuccessful efforts I tried the 6.3 version and now the problem with the hessian file seems to have vanished...
Best regards
Christof

iban

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Re: $hessian : could not find file <hessian> !
« Reply #7 on: February 20, 2020, 11:11:43 am »
Hello,

I am having the same error with NumForce where in aoforce.out file, the followings error are printed

$hessian : could not find file <hessian> !

========================
 internal module stack:
------------------------
    force
========================

  HSSRD : error reading $hessian !
 force ended abnormally


My calcuation is with TURBOMOLE7.1. I am looking forward to any suggestion on how to solve this issue.

Regards,
Iban

uwe

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Re: $hessian : could not find file <hessian> !
« Reply #8 on: February 23, 2020, 03:01:39 pm »
Hi,

the error message just tells you that there has been a problem during the numerical 2nd derivative calculation, and the resulting Hessian file has not been created. The cause can come in many ways. Non-converged single-point energy calculations or, if excited states are used, TDDFT instabilities if you are near a conical intersection, or something else...

I'd recommend to contact the support team to find out what happened in your case, because without inspection of the individual jobs in the numforce/KraftWerk directory it is not possible to find the reason for the failure.

It often helps to look at the KraftWerk directory and check if there are log or results files with zero length.

Regards,

Uwe