TURBOMOLE Users Forum

TURBOMOLE Modules => Statpt => Topic started by: holyriver6 on February 29, 2012, 12:31:13 PM

Title: statpt ended abnormally
Post by: holyriver6 on February 29, 2012, 12:31:13 PM

I am doing a simple calculation where my Cu is bonded with pyridine. It doesnot even run a full cycle and says stapt ends abnormally. What does it mean?

Title: Re: statpt ended abnormally
Post by: uwe on March 01, 2012, 04:41:25 PM

Hello,

statpt is the module which moves to coordinates towards the next stationary point - either minimum or transition state, depending on the job you are running. If it fails, then there is either something wrong with the coordinates themselves or with the gradient step before.

Do you have a job.1 file and/or a GEO_OPT_FAILED file? If yes, please look in there for any error messages.

Regards

Uwe

Title: Re: statpt ended abnormally
Post by: Sam483 on September 21, 2012, 02:50:48 PM

Hello all,

I have a question about statpt! I'm trying since few weeks to optimize in MP2 (search for the minimum) and I succeed with one of my systems (after memory problems that I solved I think) but once I increased the basis set (from cc-pVTZ till aug-cc-pVTZ) or I added 2 heavier atoms to my system like C and O (not so heavy though) optimization doesn't work. If I look in job.1 that say to me:


  Keyword $statpt not found - using default options

        ***************  Stationary point options ******************
        ************************************************************
           Maximum allowed trust radius:           3.000000E-01
           Minimum allowed trust radius:           1.000000E-03
           Initial trust radius:                   1.500000E-01
           GDIIS used if gradient norm <           1.000000E-02
           Number of previous steps for GDIIS:       5
           Hessian update method:                  BFGS
                        *** Convergence criteria ***
           Threshold for energy change:            1.000000E-06
           Threshold for max displacement element: 1.000000E-03
           Threshold for max gradient element :    1.000000E-03
           Threshold for RMS of displacement:      5.000000E-04
           Threshold for RMS of gradient:          5.000000E-04
        ************************************************************


 <getgrd> : data group $grad  is missing


 MODTRACE: no modules on stack

 error reading energy and gradient in rdcor
 statpt ended abnormally
statpt step ended abnormally
next step = statpt


But if I look in my control file, there is a keyword statpt and $grad

And my job.last file says:

fine, there is no data group "$actual step"
script actual: unknown actual step statistics run for mpgrad
next step = unknown

My procedure is the following: dscf / mp2prep / stati mpgrad / mpgrad / stati mpgrad / jobex -level mp2

I read the doc and tutorial and I have to confess that I had no more ideas!
I hope that somebody could answer or get me ideas to continue my work  :)

Cheers,

Sam483

Title: Re: statpt ended abnormally
Post by: Arnim on September 28, 2012, 10:39:44 AM

Oh dear! You are using mpgrad? It is very recommended to use RI and the ricc2 program.
Select this in the last define menu:
cc
freeze
*
cbas
*
ricc2
geoopt mp2
*
*
*

And the run 'jobex -level cc2'.

Cheers,

Arnim

Title: Re: statpt ended abnormally
Post by: Sam483 on September 28, 2012, 04:39:33 PM

Really? Ok...
I'm going to try that and I'll all let you know!

Thanks,

Cheers,

Sam483

Title: Re: statpt ended abnormally
Post by: Sam483 on October 01, 2012, 11:25:59 AM

Indeed, it works pretty well with the ricc2 program  :)
Thanks again,
Cheers,

Sam483