Error when opening Gaussian 16 QM/MM output

[s-ansa]

child process exited abnormally
child process exited abnormally
    while executing
"exec $molUP::head -n 300 $molUP::path | $molUP::grep -e "^ Charge =""
    (procedure "molUP::globalInfoOutputFile" line 22)
    invoked from within
"molUP::globalInfoOutputFile"
    (procedure "molUP::loadGaussianOutputFile" line 19)
    invoked from within
"molUP::loadGaussianOutputFile lastStructure"
    (procedure "molUP::loadButton" line 19)
    invoked from within
"molUP::loadButton $molUP::fileExtension"
    invoked from within
".molUP.openFile.frame.back.buttonLoad invoke "
    invoked from within
".molUP.openFile.frame.back.buttonLoad instate {pressed !disabled} { .molUP.openFile.frame.back.buttonLoad state !pressed; .molUP.openFile.frame.back.b..."
    (command bound to event)

Gaussian version: 16.C.01 molUP version: 1.6.5 VMD version: 1.9.3 operating system: Ubuntu 20.04.2 LTS

[henriquefer]

Hello. Thank you for reporting the issue. Can you please share the file you are trying to load? Thank you

[s-ansa]

I cannot share the file. It's a restart file after previous calculations failed due to timeout.

[henriquefer]

Can you please update to molUP 1.7.0 and try again? Thank you

[s-ansa]

I did and it still doesn't work.

[henriquefer]

molUP cannot load restarted calculations of Gaussian 16. This is not implemented yet. When a calculation is restarted, the output files do not include a lot of information required for loading. If you would like to help in this development, kindly send an input and output file of restarted calculations using G16. I would be happy to implement it ASAP. Thank you

[s-ansa]

I cannot share my output file, however a restart file can be easily generated by stopping calculations, reading in an old checkpoint file, and letting calculations finish.