AMBER Archive (2008)

Subject: Re: AMBER: AMD Opteron: compiler recommendations?

From: Sasha Buzko (
Date: Sat Apr 26 2008 - 15:31:23 CDT

sure, if you used compilation options that differed from the generic
installation instructions, it would be useful to try if you get a chance
to post them.

Thank you


Francesco Pietra wrote:
> There must be the comparison you are looking for on the Amber archives. I remember that a comparison of Intel with other compilers for dual-opteron was posted, and Intel was scored very high. As Intel is free for non commercial use, I choose Intel for Amber and OpenMPI and found Amber running very fast. As I am no expert, I guess I have no particular settings. On request I can show my settings for a NUMA system of 8 logical opterons. Tell me what you want, unless some other guy can provide the settings far better than I can.
> francesco
> --- On Fri, 4/25/08, Robert Duke <> wrote:
>> From: Robert Duke <>
>> Subject: Re: AMBER: AMD Opteron: compiler recommendations?
>> To:
>> Date: Friday, April 25, 2008, 3:04 PM
>> The pathscale compilers are pretty good for opterons; the
>> pgi compilers are used for cray machines running opterons,
>> so they must not be too bad on performance either, though
>> there has been grief with pgi from time to time (in
>> fairness, they have tried to fix their problems, so I
>> should give them credit for responding to the past
>> problems). With intel, it may be a specific switches
>> problem; I last tried running them on opterons a couple of
>> years ago. I preferred pathscale for the opteron, but
>> there was not a 30% performance differential at that point
>> in time (things could have changed). It is completely
>> possible that my default ifort settings for the opteron are
>> no longer the best choice (sorry, I just didn't get
>> around to trying this combination in the current release
>> cycle).
>> Regards - Bob Duke
>> ----- Original Message -----
>> From: Sasha Buzko
>> To:
>> Sent: Friday, April 25, 2008 5:54 PM
>> Subject: AMBER: AMD Opteron: compiler recommendations?
>> Hi all,
>> I've compiled sander.MPI and pmemd using Intel
>> compilers and tested them with no apparent errors on AMD
>> processors. However, the executables seem to be
>> considerably faster on Intel chips (while the hardware is a
>> bit better in that case, it shouldn't account for a 30%
>> performance increase).
>> Has anyone had any experience with comparing performance
>> of binaries built using different compilers on AMD
>> hardware? For instance, how do Pathscale compilers compare
>> to Intel on Opterons? I've read reports about the evil
>> Intel intentionally under-optimizing code on non-Intel
>> chips, but hope it's not the issue here :).
>> Any recommendations and/or benchmark results would be
>> very much appreciated.
>> Thanks in advance
>> Sasha
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