Compiling nwchem-6.3 in a contemporary HPC with Xeon PHI


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Quote:Mernst Jun 22nd 1:57 am


Which QA tests? If they are tests with significant disk I/O that can dominate wall clock time. It's possible that the single-processor QA outputs were generated on systems with fast scratch disk, like a RAID system, SSD, or (even faster) something like Lustre running over a fast network.


Hi Mernst,

All of them

For example h2o_cg_to_diag_ub3lyp. The test quotes 1.0 seconds, while mine took 14 seconds. This is a very serious difference.

I am working on a hardware Lustre. As far as I can see, system wait is negligible in most of the cases. The cpu is an Ivy-Bridge Xeon.

I think it is the global arrays, but I don't understand why it is so slow.
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Dr. O. Baris Malcioglu,
University of Liege,
Bât. B5 Physique de la matière condensée
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