On Fri, Feb 5, 2016 at 2:48 AM, neha chaudhary <nehachaudhary769.gmail.com>
wrote:
>
> file.zip
> <https://drive.google.com/file/d/0B2VPXEdNCR35ZEp1YmkwS3g1SUE/view?usp=drive_web>
> Hello Sir,
>
> I am trying to run MMGBSA calculations for my protein-ligand complex using
> the following command:
>
> MMPBSA.py -O -i mmpbsa.in -o final_results.dat -sp com_solvated.top -cp
> com.top -rp rec.top -lp cel.top -y complex.crd
>
> But the following error is coming, please help to solve:
>
> Fatal Error: This program was not built to run in your system.
> Please verify that both the operating system and the processor support
> Intel(R) AVX.
>
> TrajError: /share/apps/amber/amber12/bin/cpptraj failed when querying
> complex.crd
>
Yikes. Looks like you installed Amber on one computer and tried to copy
the installation over to another computer with a different kind of
processor. In general this won't work. You need to compile Amber on the
machine you plan to use it on.
If this is a heterogeneous computer cluster managed by your institution,
then they need to recompile Amber and remove the platform-specific
optimizations (-mtune=native or -xHost depending on whether they are using
the GCC or Intel compilers). This is something the computer administrators
should hopefully know how to deal with (as they likely encounter it
frequently while administering a heterogeneous cluster).
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Fri Feb 05 2016 - 05:00:02 PST
