[gmx-users] Fattal error in gmx dos

Alexander Alexander alexanderwien2k at gmail.com
Sat Jan 30 00:48:59 CET 2016


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.

Cheers,
Alex


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