[gmx-users] Fattal error in gmx dos

[Justin Lemkul]

On 1/29/16 6:48 PM, Alexander Alexander wrote:
> Dear Gromacs user,
>
> After convergence of my MD simulation where I got my case.xtc file but not
> case.trr directly, I produced the the case.trr file by the "gmx trjconv -f
> case.xtc -o case.trr" towards my "gmx dos" calculation. (I had "gen_vel =
> yes" in my case.mdp)
> Then I got below Fatal error when I invoked the gmx dos command normally as
> "gmx dos -f case.trr -s case.tpr -vacf case_va.xvg -mvacf case_mv.xvg -dos
> case_dos.xvg -g dos.log"
>
> Program gmx dos, VERSION 5.1-rc1
> Source code file: /home/alex/gromacs-5.1-rc1/src/gromacs/fft/fft_fftw3.cpp,
> line: 309
>
> Fatal error:
> Error initializing FFTW3 plan.
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
>
> I would be so appreciated if one could explain the potential reason for
> this error.
>

Converting .xtc to .trr does not magically produce velocities (which are not 
saved in an .xtc), so you cannot use the resulting .trr file for anything that 
requires velocities.

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

==================================================