Re: AMBER: compilation of amber8 on Xeon x86_64 x86_64 x86_64 GNU/Linux

From: David A. Case <>
Date: Thu, 6 Jul 2006 09:43:36 -0700

On Wed, Jul 05, 2006, frustrated modeller wrote:

> the intel fortran compiler ifort was from this file
> also from the intel website l_fc_p_9.1.032.tar.gz.

Make sure that "ifort -V" indicates that your compiler is for "EM64T-based
applications". If I understand Intel's naming correctly, your compiler
will probably be installed in a directory like /opt/intel/fce/9.x/bin; note
that this needs to say "fce", not "fc" (the latter is the 32-bit compiler).

Use gcc as your C compiler. To go step by step, edit
FOPTFLAGS in your config.h to compile everything at then -O0 level. Just
compile a serial version of sander, and run the tests one by one, looking
at any output that may have been created. Try to see if you can see any
difference between the tests that pass and those that fail.

...good luck...dac

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Received on Sun Jul 09 2006 - 06:07:14 PDT
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