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.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: > <CAMNuMASYJu1vjiP-ogDaAsHX68=w7qVDgx-YPZPkbFRNnLBSXw@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 <clintonkin...@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 > > -- > > Gromacs Users mailing list > > > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > send a mail to gmx-users-requ...@gromacs.org. > > > > > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.