Re: [AMBER] Installing AMBER9 in SGI_ALTIX-XE1300 - need some help

From: David A Case <case.biomaps.rutgers.edu>
Date: Wed, 16 Nov 2011 09:19:11 -0500

On Wed, Nov 16, 2011, Vijay Manickam Achari wrote:

> 2) Installation openmpi-1.4.4

First, why are you not using SGI's MPI implementation? I doubt that compiling
your own would really take advantage of the ALTIX hardware.

>
>   2.1)  We place the openmpi-1.4.4 folder at /mnt/data1/application/
>   2.2)  Next we execute configure command with this options
>
>     ../configure -enable-debug -enable-mem-debug --prefix=/mnt/data1/application/openmpi-1.4.4 CC=/mnt/data/cluster/intel/cce/10.1.008/bin/icc FC=/mnt/data/cluster/intel/fce/10.1.008/bin/ifort CXX=/mnt/data/cluster/intel/cce/10.1.008/bin/icpc
>
>
>   2.3) After this, we execute make command.,and we get errors as below:
>
>  /usr/include/mpi.h(179): error: expected an identifier
  ^^^^^^^^^^^^^^^^^^^^^

Second, this is an openmpi problem, not an Amber problem. It's not clear why
the code is looking at /usr/include/mpi.h, which looks really wrong...it
should be using an openmpi version of mpi.h, not the one in /usr/include.

If you grab a copy of AmberTools, it has a "configure_openmpi" script that
will illustrate commands that are needed. But you should just use that as an
example of how to install openmpi...it was developed long after Amber 9.

With the hardware you have, I'd also think that upgrading to the current
version of Amber would make good sense, especially if you are planning to run
signficant amounts of computation.

....dac


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Received on Wed Nov 16 2011 - 06:30:05 PST
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