VMD-L Mailing List

From: Gumbart, JC (gumbart_at_physics.gatech.edu)
Date: Mon May 23 2022 - 17:33:14 CDT

Hi Zak,

Sorry for taking so long to reply. If you haven’t been able to solve this yet, could you please send me off-list the rest of the files I need to try to reproduce the error?

Best,
JC

On May 10, 2022, at 4:14 AM, Zakaria Bouchouireb <zakaria.bouchouireb_at_etu.univ-nantes.fr<mailto:zakaria.bouchouireb_at_etu.univ-nantes.fr>> wrote:

Dear all,

I am currently trying to use FFTK to parameterize a new compound. While trying to run bond optimization, I got the following error:

unmatched open quote in list
unmatched open quote in list
    while executing
"lrange $line 0 1"
    (procedure "read_harmonic_frequencies" line 18)
    invoked from within
"read_harmonic_frequencies $file"
    (procedure "::QMtool::load_gaussian_log" line 61)
    invoked from within
"::QMtool::load_gaussian_log $hessLog $hessLogID"
    (procedure "::ForceFieldToolKit::Gaussian::zmatqm_BondAngleOpt" line 12)
    invoked from within
"::ForceFieldToolKit::${::ForceFieldToolKit::qmSoft}::zmatqm_BondAngleOpt $debug $debugLog $hessLogID $hessLog "
    (procedure "::ForceFieldToolKit::BondAngleOpt::optimize" line 79)
    invoked from within
"::ForceFieldToolKit::BondAngleOpt::optimize"
    (procedure "::ForceFieldToolKit::gui::baoptRunOpt" line 40)
    invoked from within
"::ForceFieldToolKit::gui::baoptRunOpt"
    invoked from within
".fftk_gui.hlf.nb.bondangleopt.runOpt invoke "
    invoked from within
".fftk_gui.hlf.nb.bondangleopt.runOpt instate {pressed !disabled} { .fftk_gui.hlf.nb.bondangleopt.runOpt state !pressed; .fftk_gui.hlf.nb.bondangleopt..."
    (command bound to event)

After some digging in the mailing list archive, it seems that the error could arise from the parser of QMtool module. I used Gaussian 16 ES64L-G16RevA.03 for the hessian calculation (it did finish without any problems).

The log file can be accessed here : https://urldefense.com/v3/__https://www.dropbox.com/s/7iwdldojwr2z2lq/FLF2_GeomOpt_hess.log?dl=0__;!!DZ3fjg!4UlrX0xoO7_XJTcIxZpWDb3HsrDDSb-x-UCX_821L1gkj24Grs60Dzb1k1qxzrpW7-V2NqPxlyggu0KC7_qJ9WbCKF4$ <https://urldefense.com/v3/__https://www.dropbox.com/s/7iwdldojwr2z2lq/FLF2_GeomOpt_hess.log?dl=0__;!!DZ3fjg!_Smi_GO9iIoMAHK73bE5TSUktUknqJF5ZWUlm2AuiG86wMOY9XyvajOjaiJo7eagwu1hkYz0Kx81iDekHToB1uCYDp0gRPqZOWZ4grU$>

Does anyone have any insight on how to fix/avoid this ?

Many thanks.

Kind regards,

Zak 

--
[https://urldefense.com/v3/__https://ceisam.univ-nantes.fr/wp-content/uploads/2020/11/couleur-fond-transparent-1024.png__;!!DZ3fjg!4UlrX0xoO7_XJTcIxZpWDb3HsrDDSb-x-UCX_821L1gkj24Grs60Dzb1k1qxzrpW7-V2NqPxlyggu0KC7_qJ43tcQ7k$ ]
Zakaria BOUCHOUIREB
PhD Student
Laboratoire CEISAM
UMR CNRS 6230
Phone : +33 2 51 12 54 23
Mail :zakaria.bouchouireb_at_univ-nantes.fr<mailto:zakaria.bouchouireb_at_univ-nantes.fr>
Université de Nantes
2 chemin de la Houssinière
bâtiment 22, BP 92 208
44322 Nantes Cedex 3
Office : 236
https://urldefense.com/v3/__https://ceisam.univ-nantes.fr__;!!DZ3fjg!4UlrX0xoO7_XJTcIxZpWDb3HsrDDSb-x-UCX_821L1gkj24Grs60Dzb1k1qxzrpW7-V2NqPxlyggu0KC7_qJ7bB1ST8$ <https://urldefense.com/v3/__https://ceisam.univ-nantes.fr/__;!!DZ3fjg!_Smi_GO9iIoMAHK73bE5TSUktUknqJF5ZWUlm2AuiG86wMOY9XyvajOjaiJo7eagwu1hkYz0Kx81iDekHToB1uCYDp0gRPqZMp5IOvo$>