Compiling nwchem-6.3 in a contemporary HPC with Xeon PHI


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Quote:Mernst Jun 22nd 5:11 am

I'd expect to take a second or less on that test on a modern Xeon. In my experience the default Ubuntu package performs close to a good build with the gnu compilers unless you're running post-HF calculations, where the BLAS really starts to matter and the performance gap widens. A build with the Intel compilers and MKL and no special changes is faster but by less than a factor of two.


Good morning Mernst,
May I ask if you are using 64 bit integers? (INTERFACE64 = 1 in OpenBLAS) Which global arrays version and message passing interface? I am curious, and setting up some timings comparing intel mpi/mkl/compilers with openmpi/gcc/openBLAS now. I will use 64 bit interface on both, with message passing set to mpi-spawn. (I can not set this to openIB sadly)
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Dr. O. Baris Malcioglu,
University of Liege,
Bât. B5 Physique de la matière condensée
allée du 6 Août 17
4000 Liège 1
Belgique