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

[Mark Abraham]

Hi,

The QM/MM code is essentially untested and unmaintained and wasn't
developed for that version of GAUSSIAN, so you're dicing with death. Death
looks like he's rolling well. ;-) I recommend using either the exact
software versions used in published work, or some other package.

Mark

On Fri, 28 Jul 2017 17:52 Clinton King <clintonkin...@chem.byu.edu> wrote:

> 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 +
> > From: Mark Abraham <mark.j.abra...@gmail.com>
> > To: gmx-us...@gromacs.org, gromacs.org_gmx-users@maillist.sys.kth.se
> > Subject: Re: [gmx-users] error message: Invalid transform ...
> > Message-ID:
> > 

Re: [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 +
> From: Mark Abraham <mark.j.abra...@gmail.com>
> To: gmx-us...@gromacs.org, gromacs.org_gmx-users@maillist.sys.kth.se
> Subject: Re: [gmx-users] error message: Invalid transform ...
> Message-ID:
> 

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

[Mark Abraham]

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  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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