Crash at Part 4 of CENSO calculations

[MartinRJDagleish]

Hey,

First of all the CREST + CENSO interface has worked very well.

I seem to have a problem though with my most recent calculation which I also can not seem to restart.

The error message is local variable 'energy' referenced before assignment

The Output file looks like this:

         ______________________________________________________________
        |                                                              |
        |                                                              |
        |                   CENSO - Commandline ENSO                   |
        |                           v 1.2.0                            |
        |    energetic sorting of CREST Conformer Rotamer Ensembles    |
        |                    University of Bonn, MCTC                  |
        |                           Feb 2021                           |
        |                 based on ENSO version 2.0.1                  |
        |                     F. Bohle and S. Grimme                   |
        |                                                              |
        |______________________________________________________________|

        Please cite: 
        S. Grimme, F. Bohle, A. Hansen, P. Pracht, S. Spicher, and M. Stahn 
        J. Phys. Chem. A 2021, 125, 19, 4039-4054.
        DOI: https://doi.org/10.1021/acs.jpca.1c00971

        This program is distributed in the hope that it will be useful,
        but WITHOUT ANY WARRANTY; without even the implied warranty of
        MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.

----------------------------------------------------------------------------------------------------
                                             PARAMETERS                                             
----------------------------------------------------------------------------------------------------

program call: censo --restart
The configuration file .censorc is read from /loctmp/dam63759/orca_work/Fran_Prod_CREST_CENSO_ANMR/censo_tmp/.censorc.
Reading conformer rotamer ensemble from: crest_conformers.xyz.
Reading file: censo_solvents.json

Reading file: censo_orca_editable.dat

--------------------------------------------------
               CRE SORTING SETTINGS               
--------------------------------------------------

number of atoms in system:                                     89
number of considered conformers:                               66
number of all conformers from input:                           66
charge:                                                        0
unpaired:                                                      0
solvent:                                                       benzene
temperature:                                                   298.15
evaluate at different temperatures:                            on
temperature range:                                             273.15, 278.15, 283.15, 288.15, ...
calculate mRRHO contribution:                                  on
consider symmetry for mRRHO contribution:                      on
cautious checking for error and failed calculations:           on
checking the DFT-ensemble using CREST:                         off
maxthreads:                                                    2
omp:                                                           4
automatically balance maxthreads and omp:                      off

--------------------------------------------------
                 NMR MODE SETTINGS                
--------------------------------------------------
part4:                                                         on
calculate couplings (J):                                       on
program for coupling calculations:                             orca
solvation model for coupling calculations:                     smd
functional for coupling calculation:                           tpss-d4
basis set for coupling calculation:                            pcsseg-3

calculate shieldings (S):                                      on
program for shielding calculations:                            orca
solvation model for shielding calculations:                    smd
functional for shielding calculation:                          tpss-d4
basis set for shielding calculation:                           pcsseg-3

Calculating phosphorus spectrum:                               on
reference for 31P:                                             TMP
resonance frequency:                                           162.0
END of parameters

------------------------------------------------------------
               PATHS of external QM programs                
------------------------------------------------------------

The following program paths are used:
    ORCA:         /loctmp/dam63759/orca
    ORCA Version: 5.03
    xTB:          /loctmp/dam63759/xtb-6.5.1/bin/xtb

****************************************************************************************************
WARNING:     The basis set basisJ: pcsseg-3 could not be checked, but is used anyway!
WARNING:     The basis set basisS: pcsseg-3 could not be checked, but is used anyway!
****************************************************************************************************

----------------------------------------------------------------------------------------------------
                            Processing data from previous run (enso.json)                           
----------------------------------------------------------------------------------------------------

INFORMATION: No restart information exists and is created during this run!

----------------------------------------------------------------------------------------------------
                                          NMR MODE - PART4                                          
----------------------------------------------------------------------------------------------------

calculate coupling constants:                                  on
prog4J - program for coupling constant calculation:            orca
funcJ  - functional for coupling constant calculation:         tpss-d4
basisJ - basis for coupling constant calculation:              pcsseg-3
sm4J - solvent model for the coupling calculation:             smd

calculate shielding constants σ:                               on
prog4S - program for shielding constant calculation:           orca
funcS - functional for shielding constant calculation:         tpss-d4
basisS - basis for shielding constant calculation:             pcsseg-3
sm4S - solvent model for the shielding calculation:            smd

Calculating phosphorus spectrum:                               on
reference for 31P:                                             TMP
spectrometer frequency:                                        162.0

UNEXPECTED BEHAVIOUR
ERROR in part4!

The error-message is local variable 'energy' referenced before assignment

**************************************Traceback for debugging:**************************************
****************************************************************************************************
Going to exit!

[fabothch]

Hi, the NMR mode requires Boltzmann factors to be available (or the free energy to compute them). If you start censo only with part4 and no previous part which can provide free energies, CENSO does not find the energy, solvation free energy, or GRRHO. I never thought about only running part4 and it seems to be a good idea to add a requirement that a previous part (any of part0-part3) has to be running before part4. Hope this helps.

Best,

Fabian

[MartinRJDagleish]

Hi, Thank you for your answer!

The way you phrased it CENSO can not find the previously calculated energies then, right? I had run CENSO with part0-2 in the same folder and I wanted to restart the calculation but only part4 because the calculations of the energies were done in the previous run already.

Does that mean I have to rerun the whole calcuation with part0-2 and part 4?

[fabothch]

yes, rerun it with all previous parts on. CENSO keeps a record of already performed calculations and for those CENSO prints the results, rather than performing the calculations again. Then the Gibbs energy information is available for part4.

[MartinRJDagleish]

Ok thank you! I am going to try to rerun with all previous parts then.