AMBER Archive (2009)

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

From: Rausch, Felix (frausch_at_ipb-halle.de)
Date: Tue Feb 17 2009 - 02:15:19 CST

Hi,

I don't know if it plays any role, but we usually start MPI-runs with the
command given in the tutorials, with the np-flag giving the number of
processors to use.

> mpirun -np 4 $AMBERHOME/exe/sander.MPI -O ...

Regards
Felix

-----Original Message-----
From: amber-bounces_at_ambermd.org on behalf of Vijay Manickam Achari
Sent: Mon 2/16/2009 9:23 AM
To: Amber mailing List
Cc: Shan quntum bees
Subject: [AMBER] Error running sander.MPI
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

      

_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber

_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber