Dear Jim,
Please find the entire orc_job.dat file in attachments.
Thank you for taking a look at it!
Best regards,
Ruth
> On 8 Mar 2018, at 18:03, James Kress <jimkress_58.kressworks.org> wrote:
>
> What does the whole Orca output look like?
>
> Your SCF is not converging but one would need to look at the complete Orca output file to see what's going on and suggest a solution.
>
> Jim
>
> -----Original Message-----
> From: Ruth Helena Tichauer <rhtichau.laas.fr>
> Sent: Thursday, March 08, 2018 4:55 AM
> To: AMBER Mailing List <amber.ambermd.org>
> Subject: [AMBER] QM/MM with Orca: selected input parameters not taken into account
>
> Dear Amber users and developers,
>
> I’m trying to perform a QM/MM molecular dynamics simulation of a protein complex using the following input files:
>
> _min.in:
> M/MM minimization using Orca
> &cntrl
> imin=1,
> maxcyc=10000, ncyc=9000,
> ntpr=20, ntwx=20, ntwr=2000, ioutfm=1,
> cut=12.0,
> ntb=1,
> ntr=1, restraint_wt = 5.0,
> restraintmask = ':170,185,.CA,C,N',
> ifqnt=1
> /
> &qmmm
> qmmask=':168,169,195-196',
> qmcharge=-2,
> qm_theory='EXTERN',
> qmshake=0,
> qmcut=17.0,
> qm_ewald=0,
> /
> &orc
> method='PBE',
> basis='def2-SVP',
> cbasis='def2-SVP',
> jbasis='def2-SVP',
> num_threads=1,
> convkey='SLOPPYSCF',
> dipole=1,
> maxiter=500,
> use_template=1,
> /
>
> _orc_job.tpl:
> #ORCA input file
> %scf
> SOSCFStart 0.00033
> end
>
> I’m puzzled since in the mdout file, the chosen parameters are correct:
> &orc
> | basis = DEF2-SVP
> | cbasis = DEF2-SVP
> | jbasis = DEF2-SVP
> | method = PBE
> | convkey = SLOPPYSCF
> | guess = read
> | scfconv = -1
> | grid = 4
> | finalgrid = 6
> | maxiter = 500
> | maxcore = 1024
> | ntpr = 20
> | num_threads = 1
> | debug = 0
> | dipole = T
> | use_template = T
> | /
>
> but when I look at the orc_job.dat file, because the simulation crashes with the following error message:
>
> ERROR
> This SCF-wavefunction IS NOT FULLY CONVERGED!
> You can't use it for properties or numerical calculations !
> Aborting the run ...
> Please restart calculation (with larger maxiter/different convergence flags)
>
> I see that the SCF stopped after 125 cycles and that the energy threshold is not the one I have selected:
>
> *****************************************************
> * ERROR *
> * SCF NOT CONVERGED AFTER 125 CYCLES *
> *****************************************************
> ---------------
> SCF CONVERGENCE
> ---------------
>
> Last Energy change ... 3.4826e-05 Tolerance : 1.0000e-08
> Last MAX-Density change ... 1.7469e-03 Tolerance : 1.0000e-07
> Last RMS-Density change ... 1.0077e-05 Tolerance : 5.0000e-09
> Last DIIS Error ... 1.1837e-03 Tolerance : 5.0000e-07
>
> **** DENSITY FILE WAS UPDATED (orc_job.scfp.tmp) ****
> **** ENERGY FILE WAS UPDATED (orc_job.en.tmp) ****
>
> --------------------------------------------------------------------
> WARNING
> The wavefunction IS NOT YET CONVERGED! It shows however signs of
> convergence. Therefore the wavefunction will be stored and can be
> used as input for another calculation.
> DO NOT USE THIS WAVEFUNCTION FOR ANYHTING ELSE. It is NOT RELIABLE
>
> What should I do in order for Orca to take into account the parameters I select with my input files and not the default ones? If I provide the orc_job.tpl file, should I re-define all my parameters in it (and not only the additional ones)?
>
> Thank you for any insight into this matter.
>
> Sincerely,
>
> Ruth
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Received on Fri Mar 09 2018 - 01:00:02 PST
