AMBER Archive (2004)

Subject: AMBER: running on Itanium machines

Date: Thu Jan 08 2004 - 13:14:52 CST

Amber users,

Has anyone had trouble running simulations on Itanium machines using Intel compilers? I have
a number of simulations that don't run correctly on our Intel IA64 cluster. They run fine on our
local IA32 cluster, but when run on the IA64 I've noticed the following problems:
Jobs run in implicit solvent don't output any energy information. Instead, in the output file, the
energy and temperature terms are all just question marks.
Jobs run in explicit solvent result in wildly fluctuating potential energies. The potential energy
terms (when using constant volume or constant pressure) fluctuate by thousands of Kcal. The
same jobs run on our local cluster fluctuate by less than 10 kcal.
And information would be greatly appreciated.

thanks in advance,
 - Brian Northrop

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