[gmx-users] error message: Invalid transform ...

[Clinton King]

No, I haven't been changing the code. I have been doing mixed qm/mm (using
Gaussian 09 for the qm calculations) with some frozen atoms in the qm
region. There were two changes I made to this run that altered it from
previously successful runs: I increased the time step slightly, and I added
a gaussian keyword to allow the gaussian computation steps to tolerate
close interatomic distances. I will continue to troubleshoot and send an
update post if I learn any more about what might have caused this error
message.

--
Clinton King
Graduate Student
Chemistry Department
Brigham Young University


> Message: 2
> Date: Fri, 28 Jul 2017 07:10:57 +0000
> From: Mark Abraham <mark.j.abraham at gmail.com>
> To: gmx-users at gromacs.org, gromacs.org_gmx-users at maillist.sys.kth.se
> Subject: Re: [gmx-users] error message: Invalid transform ...
> Message-ID:
>         <CAMNuMASYJu1vjiP-ogDaAsHX68=w7qVDgx-YPZPkbFRNnLBSXw at mail.
> gmail.com>
> Content-Type: text/plain; charset="UTF-8"
>
> Hi,
>
> That's a new one for me ;-) So new that I assume you were changing the
> code?
>
> Mark
>
> On Fri, 28 Jul 2017 00:51 Clinton King <clintonking36 at chem.byu.edu> wrote:
>
> > Has anybody ever seen the following error message before?
> >
> >
> > Program:     gmx mdrun, version 2016.1
> > Source file: src/gromacs/fft/parallel_3dfft.cpp (line 173)
> >
> > *Fatal error:*
> > *Invalid transform. Plan and execution don't match regarding
> reel/complex*
> >
> >
> > --
> > Clinton King
> > Graduate Student
> > Chemistry Department
> > Brigham Young University
> > --
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