[gmx-users] gromacs error

Justin Lemkul jalemkul at vt.edu
Tue Aug 29 13:31:16 CEST 2017

On 8/29/17 12:09 AM, Neha Gupta wrote:
> Hi Vytautas,
> Thank you for your response..
> I did as you told and got this message at the command prompt
> libfftw3f: /usr/local/lib/libfftw3f.la /usr/local/lib/libfftw3f.a
> But the error tells me :
> gmx: error while loading shared libraries: libfftw3f.so.3: cannot open
> shared object file: No such file or directory
> Even when I go to that location, namely, /usr/local/lib. I do not find "
> libfftw3f.so.3."
> What is the next step?

It's hard to even follow what you've done.  If GROMACS couldn't find 
FFTW when installing, even that should have failed.  It appears you've 
compiled FFTW statically whereas GROMACS expected shared objects.  
Revisit how you compiled everything, and perhaps start over so you do 
things consistently.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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