AMBER Archive (2009)

Subject: Re: [AMBER] Error running sander.MPI

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Mon Feb 16 2009 - 05:51:08 CST

it's a problem with the way you or someone else compiled it, but since
you haven't given any detail we can't help. is there a chance you
compiled on one machine and are running on another? perhaps you need
to do static linking, but that may not be enough to fix it.
 if someone else compiled it, ask them to check into it.

On Mon, Feb 16, 2009 at 3:23 AM, Vijay Manickam Achari
<vjrajamany_at_yahoo.com> wrote:
> Dear Amber users,
>
> I get the error as below when running job using sander.MPI as below:
>
>
> vijay_at_ptmlxclus:~/Simulation> sander.MPI -O -i MD-betaMalto-lyoHIGH.in -p maltose_lyoHIGH.top -c betaMalto-lyoHIGH-MD18-run0700.rst_100000 -o betaMalto-lyoHIGH-MD18-run0700.out -x betaMalto-lyoHIGH-MD18-run0700.traj -r betaMalto-lyoHIGH-MD18-run0800.rst sander.MPI: error while loading shared libraries: libmkl_lapack.so: cannot open shared object file: No such file or directory
> vijay_at_ptmlxclus:~/Simulation>
>
>
> Could you kindly give some suggestion on how to overcome this matter?
>
> Thank you.
>
> Regards
> Vijay
>
>
> Vijay Manickam Achari
> (Phd Student c/o Prof Rauzah Hashim)
> Chemistry Department,
> University of Malaya,
> Malaysia
> vjramana_at_gmail.com
>
>
>
>
>
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