HDLC failure gauge: 2640 Cyclic failure at residue 11

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helloworld
HDLC failure gauge: 2640 Cyclic failure at residue 11

Dear chemshell users,

I had submitted an optimisation job and it stopped with this error. What can be done ? Do I have to make any changes in my input ?
Also can anyone tell me if it is advised to do optimisation using hdlc coordinates or the normal coordinates ? The energies should come approximately the same for both ?

Thank you,

avishai231
Hi,

Hi,
What is the error?
Could you upload the error that you got in output file?

helloworld
Error

Hi ! This is my error:
---------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Residue 449 has internal coords 5289 to 5297

******************** DL_POLY Pairlist calculation requested ********************

Short range includes 1-4 terms: 326.75628501589597 Other: 7776.6842588767267

MM Energies (kcal/mol) total : -6.50287327E+04
short range: 8.10344054E+03 coulombic : -7.89037819E+04 3body : 0.00000000E+00
bond : 2.79329295E+03 angle : 2.20646654E+03 str-bend : 0.00000000E+00
per dihed : 6.48693402E+02 harm dihed : 3.71273521E+00 angle-angle: 0.00000000E+00
ang-ang-tor: 0.00000000E+00 urey-brdly : 1.19443024E+02 inversion : 0.00000000E+00
Energy calculation finished, energy: -1.213773622E+03
Testing convergence in cycle 5
Energy 1.5818E-06 Target: 1.0000E-05 converged? yes
Max step 9.7073E-03 Target: 3.6000E-03 converged? no component 388
RMS step 4.6374E-04 Target: 2.4000E-03 converged? yes
Max grad 1.1508E-03 Target: 9.0000E-04 converged? no component 375
RMS grad 6.1974E-05 Target: 6.0000E-04 converged? yes
Predicted step length 2.0000E-02
Trust radius 1.0000E-01
Conversion of residue 4 failed , HDLC failure gauge: 2000

Cyclic failure at residue 4, stopping

DL-FIND ERROR:
Residue conversion error
345034,1 99%
jumped out of DL-Find with code 1
exit -1
exited DL-Find search: iret=-1
dl-find/hybrid.kill/============================= Tstep: 78.4 Ttot: 9239.8 ==
...hybrid.kill/dl_poly.kill/===================== Tstep: 0.0 Ttot: 9239.8 ==
MM termination code: 0
Energy and gradient evaluations:
QM energies 5
QM gradients 5
MM energies 5
MM gradients 5
Destroying all HDLC residues

******************************* DL_POLY finished *******************************

ChemShell exiting code 1
the following objects are still declared:

*hybrid.orca.coords fragment 1 main molecule 5
*dl-find.coo fragment 1 main CHARMM import
*dl-find.energy matrix 1 main Scratch energies for dl-find interface
*dl-find.gradient matrix 1 main Scratch gradient for dl-find interface
writing persistent objects to disk..
done
345094,1 Bot
----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

tomkeal
tomkeal's picture
Hi,

Hi,

It appears that the conversion from cartesian to HDLC coordinates has hit a problem with the residue you have highlighted. You should check the connectivity in this residue to see if there are any strange bond definitions, but the easiest solution is to run the optimisation in Cartesian coordinates so this conversion does not take place. As you say, the final result should be equivalent.

Best wishes,

Tom

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