[gpaw-users] GPAW 1.4.0 on SDSC Comet aeatom.py failed test

[Ole Holm Nielsen]

"Groves, Michael" <mgroves at Fullerton.edu> wrote:
> I just compiled and tested GPAW 1.4.0 on Comet (The standard compute nodes consist of Intel Xeon E5-2680v3 processors, 128 GB DDR4 DRAM (64 GB per socket), and 320 GB of SSD local scratch memory) at the San Diego Supercomputer Center.  I had one failed test and I wanted to follow up here to find out how I might resolve it.  I compiled it using intel compilers (2013_sp1.2.144), intel MKL (11.1.2.144), and intel mpi (2016.3.210).  I appreciate any help!

I hope my 2 cents would qualify as "any help": The Intel compilers, MKL 
and MPI which you list are *really antiquated*!  Most likely they will 
be the cause of your problems.  I suggest that you ask the SDSC Comet 
support if they can provide up-to-date Intel tools.  Otherwise you're 
probably better off using the GCC compiler and other Open Source packages.

FYI, the current Intel compiler and tools versions are:

* Intel compiler: icc 2018.3.222 (parallel_studio_xe_2018_update3)
* Intel MKL: l_mkl_2018.3.222
* Intel MPI: l_mpi_2018.3.222

Best regards,
Ole

-- 
Ole Holm Nielsen
Department of Physics, Technical University of Denmark,
Building 307, DK-2800 Kongens Lyngby, Denmark
E-mail: Ole.H.Nielsen at fysik.dtu.dk
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