Author Topic: PES  (Read 2406 times)

Kbassyouni

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PES
« on: July 07, 2015, 11:33:01 am »
Dears, I have performed a PES through Tmolex 4.0.1, the problem is all jobs seem to be finished but are not copied back from the cluster back to Tmolex. I can not get the PES diagram, it says that the job failed but it doesnt seem so.

'error reading internal coordinates from the control file
 statpt ended abnormally
 statpt ended abnormally
program stopped.
statpt step ended abnormally
next step = statpt
 operating system is UNIX !
 hostname is         node44.perceus.mpimd

 data group $actual step is not empty
 due to the abend of statpt


 statpt (node44.perceus.mpimd) : TURBOMOLE V6.6( 19103 ) 21 May 2014 at 15:45:05
 Copyright (C) 2014 TURBOMOLE GmbH, Karlsruhe


    2015-07-06 13:47:16.122



                           this is S T A T P T   


                     hessian and coordinate update for
                          stationary point search

                     by barbara unterreiner, marek sierka,
                           and reinhart ahlrichs

                          quantum chemistry group
                          universitaet  karlsruhe
                                  germany


  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-07
           Threshold for max displacement element: 1.000000E-03
           Threshold for max gradient element :    1.000000E-04
           Threshold for RMS of displacement:      5.000000E-04
           Threshold for RMS of gradient:          5.000000E-04
        ************************************************************
 

 keyword $redundant  missing in file <coord>

 
 MODTRACE: no modules on stack

 error reading internal coordinates from the control file
 statpt ended abnormally
 statpt ended abnormally
program stopped.
statpt step ended abnormally
next step = statpt
'

christof.haettig

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Re: PES
« Reply #1 on: October 01, 2015, 11:02:11 am »
These kind of problems should be reported directly to turbomole@cosmologic.de