VMD-L Mailing List

From: Emma Wu (ewu20_at_illinois.edu)
Date: Sun Dec 27 2020 - 22:00:35 CST

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