From: JC Gumbart (gumbart_at_physics.gatech.edu)
Date: Tue Feb 20 2018 - 09:43:21 CST

Can you try using NAMD 2.11? I vaguely recall seeing a weird issue once with NAMD 2.12 and FFTK. Please let us all know if it works.

Best,
JC

> On Feb 20, 2018, at 9:09 AM, Gabi Heller <gthh3_at_cam.ac.uk> wrote:
>
> Dear JC,
>
> Thanks for your reply. I am attaching the runscript and the debugging log. At the bottom of the debugging log it says "NAMD run complete" although it only ran for a second and the tutorial suggests that such a run should take a few minutes... Furthermore, the FFTK GUI still says "Status: Running" and it remains inactive. The output .log file was created but it is empty.
>
> Best,
> Gabi
>
>
> On 20 February 2018 at 07:20, JC Gumbart <gumbart_at_physics.gatech.edu <mailto:gumbart_at_physics.gatech.edu>> wrote:
> It’s hard to suggest anything without any clue as to what’s happening. Use “write a runscript” first to share what you input. Then do “write a debugging log” and see if anything is output to that.
>
> Best,
> JC
>
> > On Feb 16, 2018, at 7:05 AM, Gabi Heller <gthh3_at_cam.ac.uk <mailto:gthh3_at_cam.ac.uk>> wrote:
> >
> > Hi FFTK users,
> >
> > I seem to be having issues with Optimizing Bond and Angle Parameters (step 5.2) using FFTK. It seems that the program is running continuously for a very long time ("Status: Running.." on the GUI), without writing or updating any files after the initial ones have been created. I do not have any error messages.
> >
> > I am using vmd 1.9.4 with namd 2.12. To test whether the issue was with my fragment or the software itself I repeated step 5.2 of the ethanol tutorial (using the prepared input files), which also runs continuously for a very long time without seemingly doing anything...
> >
> > Is this normal? Do you have any suggestions?
> >
> > Thank you very much!
> >
> > All the best,
> > Gabi
> >
>
>
> <baOpt_test.0.debug.log><BondedOpt-RunScript.tcl>