AMBER Archive (2008)

Subject: Re: AMBER: Amber compilation with ifort

From: Mark Williamson (mark.williamson_at_imperial.ac.uk)
Date: Wed Feb 06 2008 - 16:24:16 CST

Andrey Semichaevsky wrote:
> Hello, Amber users,
>

Hi, I've just got a few questions and a possible solution:

1) What version of Ifort are you using? This can be found by typing the
following:
        ifort -V

Sometimes, people install the version of the compiler that only produces
32 bit code on a x86_64 architecture and then wonder why it will not
produce 64-bit code when told to.

2) What bugfixes have you applied to the AMBER tree? (
http://amber.scripps.edu/bugfixes90.html )

There are often bugfixes that improve the compatibility with compilers
that have been released after that version of AMBER was.

Also, if you're using bash, you might want to copy the Intel generated
ifortvars.sh script to /etc/profile.d/ and ensure it is executable
(chmod +x). This will ensure that various things like LD_LIBRARY_PATH
are set correctly on login. Otherwise, you can just compile with the
-static flag.

As for the actual configure parameters, I think you should be using:

        ./configure ifort_x86_64

Then try a:
        
        make clean
        make

Tell me how you get on,

Mark
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