VMD-L Mailing List

From: Emma Wu (ewu20_at_illinois.edu)
Date: Wed Dec 30 2020 - 17:52:56 CST

Hi JC,
I did what you recommended and left only the input name in the "Input Files
Basename" and it solved the Fortran runtime error. However, I am getting
this error instead:

an't read "outFile": no such variable
can't read "outFile": no such variable
    while executing
"puts $outFile "\nffTK has halted on error. The number of charges read from
the resp run do not match the number in the currently loaded PSF file.\n""
    (procedure "::ForceFieldToolKit::ChargeOpt::ESP::updatePSF" line 28)
    invoked from within
"::ForceFieldToolKit::ChargeOpt::ESP::updatePSF"
    invoked from within
".fftk_gui.hlf.nb.optESP.runESP.runESP invoke "
    invoked from within
".fftk_gui.hlf.nb.optESP.runESP.runESP instate !disabled {
.fftk_gui.hlf.nb.optESP.runESP.runESP invoke } "
    invoked from within
".fftk_gui.hlf.nb.optESP.runESP.runESP instate pressed {
.fftk_gui.hlf.nb.optESP.runESP.runESP state !pressed;
.fftk_gui.hlf.nb.optESP.runESP.runESP in..."
    (command bound to event)

Thank you so much in advance for your help!

Best,
Emma

On Mon, Dec 28, 2020 at 8:39 PM Gumbart, JC <gumbart_at_physics.gatech.edu>
wrote:

> Thanks Emma for sending your files. It worked for me using resp in Linux,
> although I also noticed that the file name gets cut at 80 characters in the
> output (right at “De”). So it’s clearly related to the path length.
>
> It looks like that inputName gets set from the field “Input Files
> Basename” under the Opt. ESP tab. So if you remove the full path here and
> just leave the resname, it might work. If not, just try manually editing
> all of the input files to remove the full path, leaving only the file name
> at each instance it appears. Then click “Calc. RESP Charges”.
>
> Best,
> JC
>
> > On Dec 28, 2020, at 1:20 AM, Gumbart, JC <gumbart_at_physics.gatech.edu>
> wrote:
> >
> > Hi Emma,
> >
> > I wonder if the path is too long? Or perhaps the error just cut it off:
> >> At line 336 of file
> /Users/runner/miniforge3/conda-bld/ambertools_1603107085423/work/AmberTools/src/etc/resp.F
> (unit = 5, file = '/Volumes/Backup
> Plus/FileHistory/emmachenwu/PTH-40518/Data/C/Users/emmachenwu/De')
> >
> >
> > Can you send me separately the files FFTK generated for input to RESP so
> that I can try them?
> >
> > Best,
> > JC
> >
> >> On Dec 27, 2020, at 11:00 PM, Emma Wu <ewu20_at_illinois.edu> wrote:
> >>
> >> Hi,
> >> I am trying to use RESP in ffTK in the charge optimization step. I've
> gotten RESP from AmberTools. Here is the error I am getting with RESP:
> >>
> >> At line 336 of file
> /Users/runner/miniforge3/conda-bld/ambertools_1603107085423/work/AmberTools/src/etc/resp.F
> (unit = 5, file = '/Volumes/Backup
> Plus/FileHistory/emmachenwu/PTH-40518/Data/C/Users/emmachenwu/De')
> >> Fortran runtime error: End of file
> >>
> >> Error termination. Backtrace:
> >> #0 0x17d7089cc
> >> #1 0x17d709a05
> >> #2 0x17d70a24e
> >> #3 0x17d9a1cfd
> >> #4 0x17d9a262c
> >> #5 0x17d99c2e2
> >> #6 0x17d9a3d27
> >> #7 0x17d9a4e74
> >> #8 0x101c47774
> >> #9 0x101c495ed
> >> #10 0x101c4978a
> >> At line 336 of file
> /Users/runner/miniforge3/conda-bld/ambertools_1603107085423/work/AmberTools/src/etc/resp.F
> (unit = 5, file = '/Volumes/Backup
> Plus/FileHistory/emmachenwu/PTH-40518/Data/C/Users/emmachenwu/De')
> >> Fortran runtime error: End of file
> >>
> >> Error termination. Backtrace:
> >> #0 0x17d7089cc
> >> #1 0x17d709a05
> >> #2 0x17d70a24e
> >> #3 0x17d9a1cfd
> >> #4 0x17d9a262c
> >> #5 0x17d99c2e2
> >> #6 0x17d9a3d27
> >> #7 0x17d9a4e74
> >> #8 0x101c47774
> >> #9 0x101c495ed
> >> #10 0x101c4978a
> >> while executing
> >> "::exec /Users/emmawu/anaconda3/bin/resp -O -i {/Volumes/Backup
> Plus/FileHistory/emmachenwu/PTH-40518/Data/C/Users/emmachenwu/Desktop/AutoDock/paramter..."
> >> ("eval" body line 1)
> >> invoked from within
> >> "eval ::exec [list $exec_path] [lrange $args 1 end]"
> >> (procedure "::ExecTool::exec" line 14)
> >> invoked from within
> >> "::ExecTool::exec $respPath -O -i ${inputName}.in -o ${inputName}.out
> -p ${inputName}.pch -t ${inputName}.chg -q ${inputName}.qin -e
> ${inputName}.dat"
> >> (procedure "::ForceFieldToolKit::ChargeOpt::ESP::runESP" line 46)
> >> invoked from within
> >> "::ForceFieldToolKit::ChargeOpt::ESP::runESP"
> >> invoked from within
> >> ".fftk_gui.hlf.nb.optESP.runESP.runESP invoke "
> >> invoked from within
> >> ".fftk_gui.hlf.nb.optESP.runESP.runESP instate !disabled {
> .fftk_gui.hlf.nb.optESP.runESP.runESP invoke } "
> >> invoked from within
> >> ".fftk_gui.hlf.nb.optESP.runESP.runESP instate pressed {
> .fftk_gui.hlf.nb.optESP.runESP.runESP state !pressed;
> .fftk_gui.hlf.nb.optESP.runESP.runESP in..."
> >> (command bound to event)
> >>
> >> I am not sure what this error is? Any and all help is appreciated!
> Thanks!
> >>
> >> Best,
> >> Emma
> >
> >
>
>