Re: [gmx-users] ERROR IN EXECUTION ---GMX

[Tasneem Kausar]

If you are using linux and gromacs is installed in /user/local/bin check
these steps

vi ~/.bashrc
in the last line of the file add
source /usr/local/bin/GMXRC

and save this.






On Mon, Aug 28, 2017 at 12:08 PM, Neha Gupta 
wrote:

> Hi,
>
> I gave these commands initially
>
> PATH=$PATH:"/usr/local/gromacs/bin/"  (this mentions path to gmx)
>
> LD_LIBRARY_PATH=$LD_LIBRARY_PATH:"/usr/local/gromacs/share/gromacs/top"
>
> For that, I got the response,
>
> gmx: error while loading shared libraries: libfftw3f.so.3: cannot open
> shared object file: No such file or directory
>
> I went through "lib" folder (had mentioned its contents above)  and lib64
> which contains libgromacs.so.0.0.0
>
>
> Thanks,
> Neha
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>
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Re: [gmx-users] ERROR IN EXECUTION ---GMX

[Neha Gupta]

Hi,

I gave these commands initially

PATH=$PATH:"/usr/local/gromacs/bin/"  (this mentions path to gmx)

LD_LIBRARY_PATH=$LD_LIBRARY_PATH:"/usr/local/gromacs/share/gromacs/top"

For that, I got the response,

gmx: error while loading shared libraries: libfftw3f.so.3: cannot open
shared object file: No such file or directory

I went through "lib" folder (had mentioned its contents above)  and lib64
which contains libgromacs.so.0.0.0


Thanks,
Neha
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Re: [gmx-users] ERROR IN EXECUTION ---GMX

[Nikhil Maroli]

Neha,

Which OS you're using?

it might be in  /usr/local/bin  or /usr/bin  or may be again inside
x86_64-linux-gnu something like that, and add it as

export LD_LIBRARY_PATH=/usr/local/bin  OR check with echo command: echo
$PATH

I hope all the packages are up to date.
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Re: [gmx-users] ERROR IN EXECUTION ---GMX

[Neha Gupta]

Hi,

Thank you very much for the reply.

I went to the lib files..

They contain

libmd.la
libmd.a
libgmxpreprocess.la
libgmxpreprocess.a
libgmxana.la
libgmxana.a
libgmx.la
libgmx.a

Nowhere, libfftw3f.so.3 was found.

Hence, I am confused.


Can someone please help me?

Thanks,
Neha

On Mon, Aug 28, 2017 at 10:47 AM, Nikhil Maroli  wrote:

> Hi,
>
> You need to provide path for the lib files
> Open the folders and find the locations for these files and add it to
> .bashrc.
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/
> Support/Mailing_Lists/GMX-Users_List before posting!
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>
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> send a mail to gmx-users-requ...@gromacs.org.
>
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Re: [gmx-users] ERROR IN EXECUTION ---GMX

[Nikhil Maroli]

Hi,

You need to provide path for the lib files
Open the folders and find the locations for these files and add it to
.bashrc.
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