VMD-L Mailing List

From: Gumbart, JC (gumbart_at_physics.gatech.edu)
Date: Mon Dec 28 2020 - 00:20:51 CST

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