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