AMBER Archive (2009)

Subject: RE: [AMBER] Error in PMEMD run

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Wed May 06 2009 - 16:53:07 CDT

Hi Marek,

> here is the content of the LD_LIBRARY_PATH variable:
>
> LD_LIBRARY_PATH=/opt/intel/impi/3.1/lib64:/opt/intel/mkl/10.0.011/lib/e
> m64t:/opt
> /intel/cce/9.1.043/lib:/opt/intel/fce/10.1.012/lib::/opt/intel/impi/3.1
> /lib64

I suspect this is the origin of your problems... You have cce v9.1.043
defined and fce v10.1.012 defined. I bet these are not compatible. Note
there is a libsvml.so in /intel/cce/9.1.043/lib/ and this comes first in
your LD path so will get picked up before the Fortran one. This is probably
leading to all sorts of problems.

My advice would be to remove the old cce library spec from the path so it
picks up the correct libsvml. Or upgrade your cce to match the fce compiler
version - this should probably always be done and I am surprised Intel let
you have mixed versions this way but alas..... <sigh>

All the best
Ross

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|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
| http://www.rosswalker.co.uk | PGP Key available on request |

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