AMBER: amber8 performance problem on Itanium II's

From: Sergio E. Wong <>
Date: Thu, 16 Sep 2004 21:18:47 -0700 (PDT)

Dear Amber users;

    I compiled amber8 (both the serial and REM versions) on the front node
of an Itanium II (1.3 Ghz) cluster (SDSC). The intel compilers were used
and the MKL libraries included. However, in comparison with amber7,
amber8 runs about 4 times slower (~73 ps/day for a 3700 atom system using
GB=1). The nonbonded cut-off = 12.0 A and used ntt=1 (just as in the
amber7 runs).

   I configured/compiled following the instructions on the web-site:

../configure -mpich ia64_ifort

  The executable runs, it passes all the tests, however, I wonder if there
is some other flag/setting/switch/adjustment that could be set so as to
improve the performance.

Thank you

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Received on Fri Sep 17 2004 - 05:53:00 PDT
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