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

[Jens Jørgen Mortensen]

On 08/08/2018 09:24 AM, Ole Holm Nielsen via gpaw-users wrote:
> "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

It could also be a too old version of scipy.

Jens Jørgen

> Best regards,
> Ole
>