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
'
