Dear Jerry,
a few updates to the amber linux cluster web page were done regarding
newer linux distributions and intel compilers.
Specifically, sander/amber7 tests pass for intel ifort/icc 8.0 on
Suse8.2 but not for gcc/g77-3.3. You might be able to get gcc/g77-3.3
working by initially setting optimization to L0 and if it works,
increasing the optimization level one by one until something breaks. If
it doesn't work with L0, you'd have to install 'older' gcc/g77-3.2 and
start from there. Because intel ifort/icc 8.0 seems to work, I didn't
try these options (we don't use Suse, I only setup a test box to verify
the compilation issues).
I hope this is of some help.
Good luck,
-Viktor
Jerry Grooms wrote:
> At 08:23 PM 1/30/2004 -0500, Viktor Hornak wrote:
>
> Hi, thanks for the reply. The comments below are for the general
> community.
>
>
>> The amber PC cluster page has not been updated since last
>> September/October but the information should be still more or less
>> valid. As Jarry noted, the problem almost always resides in a
>> compiler/mpich combination. Serial versions of amber7 work with most
>> compilers. Amber7 was not well tested with intel ifc compiler (serial
>> should work fine and fast, but you may encounter problems with
>> parallel runs:
>> from my experience, ifc compiles amber7 with mpich but crashes when
>> running the executable). Therefore, I recommend to stick to g77+mpich
>> combination for parallel runs.
>
>
> I would be ok with this if I can find a combination that works with my
> OS. Although in our experience with other applications, the Intel
> compilers give better performance.
>
>> Even then, I recall having problems on RH8/9. They were related to
>> compilation problems of mpich with new g77/gcc-3.x series, which was
>> introduced for the first time in RH8. However, I need to verify this
>> because I don't remember which version of mpich I was dealing with at
>> the time.
>
>
>> In summary, RH7.3+g77+mpich is a safe combination for amber7.
>
>
> The problem is that for a new installation, RH7.3 is not a choice some
> of us can make. In my case, for these reasons:
>
> o) another application will not work (at least is not supported by the
> vendor) with RH7.3
> o) no more security updates, etc from RH for 7.3 (or soon 8/9 for that
> matter).
>
>> For the future, I'd be focusing on linux distributions which are
>> supported by intel compilers (their latest release is version 8 and
>> supported glibc libraries and distributions are listed on intel
>> wesite as well).
>
>
> It would be nice if we could publish compiler/mpich versions known to
> work with Amber on their respective distributions. In my specific
> case, I need a combination that works on SuSE 8.2. I have the option
> of the Portland or the Intel 7/8 compiler.
>
> RH 7.3 has been a stable platform, but it's time to move on in my
> opinion. Are there any known working combinations for gcc 3.3./mpich
> 1.2.x that anyone would care to comment on? Any Suse 8.2 Amber users?
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Received on Wed Feb 04 2004 - 19:53:00 PST
