BTW does someone have any ideas about skinnb=3.0, ?
:-D
Il giorno gio 21 dic 2023 alle ore 20:58 ABDELATIF MESSAOUDI <
amessaoudi.univ-batna.dz> ha scritto:
> Dear AMBER users,
>
> I have compiled Amber22 with CUDA support in our Ubuntu 22,10, but when
>
> *to run simulation, pmemd runs fine but I get the following error in
> pmemd.cuda*
> *pmemd.cuda: error while loading shared libraries: libcufft.so.10: cannot
> open shared object file: No such file or directory*
>
>
>
> *Best regards*
>
>
> *Abdelatif Messaoudi*
>
> *LCMVAR, University of Batna 1, Algeria*
>
>
>
> Karolina Mitusińska (Markowska) <markowska.kar.gmail.com>
> sam. 25 févr. 08:34
> À moi, AMBER
> Hi Abdelatif,
>
> I had the same issue but with a different Amber version.
> Please check if the $LD_LIBRARY_PATH consists of CUDA directory. In
> terminal you can check that by
> echo $LD_LIBRARY_PATH
> If not, you can export it with CUDA directory and see if that helps.
> So, assuming that your CUDA directory is located at /usr/local/cuda, do
> export LD_LIBRARY_PATH=/usr/local/cuda/lib64/:$LD_LIBRARY_PATH
>
> Good luck!
> Karolina
>
>
>
> pt., 24 lut 2023 o 23:50 ABDELATIF MESSAOUDI via AMBER <amber.ambermd.org>
> napisał(a):
>
>> Dear AMBER users,
>>
>> I have compiled Amber22 with CUDA support in our Ubuntu 22,10, but when
>>
>> *to run simulation, pmemd runs fine but I get the following error in
>> pmemd.cuda *
>> *pmemd.cuda: error while loading shared libraries: libcufft.so.10: cannot
>> open shared object file: No such file or directory*
>>
>>
>>
>> *Best regards *
>>
>>
>> *Abdelatif Messaoudi*
>>
>> *LCMVAR, University of Batna 1, Algeria*
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>>
> ABDELATIF MESSAOUDI <amessaoudi.univ-batna.dz>
> sam. 25 févr. 10:11
> À Karolina
> Dear Karolina
> Thanks a lot! All right, I'll try.
>
> best regards
>
> Abdelatif
>
>
> David A Case <david.case.rutgers.edu>
> mar. 28 févr. 14:50
> À *AMBER*, moi
> Traduire en français
> On Fri, Feb 24, 2023, ABDELATIF MESSAOUDI via AMBER wrote:
> >
> >I have compiled Amber22 with CUDA support in our Ubuntu 22,10, but when
> >
> >*to run simulation, pmemd runs fine but I get the following error in
> >pmemd.cuda *
> >*pmemd.cuda: error while loading shared libraries: libcufft.so.10: cannot
> >open shared object file: No such file or directory*
>
> Go to your amber22/bin folder, and type the following:
>
> ldd pmemd.cuda_SPFP
>
> What does it say about libcufft.so.10? It should be pointing to your
> $CUDA_HOME folder (something like /usr/local/cuda/lib64). You may need to
> add that path to your LD_LIBRARY_PATH environment variable; run ldd again
> to see if that helps.
>
> ....dac
>
> ABDELATIF MESSAOUDI <amessaoudi.univ-batna.dz>
> mar. 28 févr. 22:50
> À David, AMBER
> Dear David
> Thanks a lot ! It worked very well.
>
> Best wishes
>
> Abdelatif
>
> Le jeu. 21 déc. 2023 à 18:29, Enrico Martinez via AMBER <amber.ambermd.org>
> a écrit :
>
>> Dear Amber users !
>>
>> I would like to know if the option in the input file could improve
>> performance of the pmemd.cuda with the latest Nvidia ampere gpus ?
>>
>> &ewald
>> skinnb=3.0,
>> /
>>
>>
>> previously I had used it with old TITAN gpu cards which gave me 10%
>> increase in the performance
>>
>> Many thanks in advance
>>
>> Enrico
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
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Received on Fri Dec 22 2023 - 01:00:03 PST
