One of my students encountered an error which looks to me like a bug in
3ddens:
Reduction failed at atom: 3
Length of reduced vector larger than rmt! 2.3612351689 >
2.36
Error in Reduc
I suspect that some variables are single precision in one case, double
prec
OK.
One thing to be aware of: IMHO elpa is fast, but has bad memory management.
There is a significant spike in the memory useage at the end of it,
probably when it is finishing up the eigenvectors. There appears to be no
way to know a-priori how much memory it will use or control it, so you may
g
On Wed, 2019-02-27 at 06:54 -0600, Laurence Marks wrote:
> The script I used is below, works fine with versions 19.0.2.187
> 20190117. You might have wanring/issues with the compilation of their
> test programs; I hacked configure.ac to remove them.
>
> I suspect the issue with HAMILT is misleadi
The script I used is below, works fine with versions 19.0.2.187 20190117.
You might have wanring/issues with the compilation of their test programs;
I hacked configure.ac to remove them.
I suspect the issue with HAMILT is misleading, as it has very little MKL. I
suggest doing "grep Time case.outp
On Wed, 2019-02-27 at 04:23 -0600, Laurence Marks wrote:
> Agreed. For the update see:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17832.html
Yeah, sorry I should have been more specific...
I'm running with the seclr4.F posted in the aforementioned thread.
Otherwise it w
Agreed. For the update see:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17832.html
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Wed, Feb 27, 2019,
That's exactly what I said:
The current WIEN2k_18 release cannot be used with ELPA versions more
recent than 2017.
And I don't think that ELPA-2015 had AVX512 support.
On 2/27/19 10:14 AM, Laurence Marks wrote:
N.B., there was an seclr4 update posted some time ago, I think by Thomas
Ruh. This
N.B., there was an seclr4 update posted some time ago, I think by Thomas
Ruh. This may be needed, and may not be in the current Wien2k release on
the web page.
The next release will do a better job I suspect.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to
I think Peter may have mispoke about the latest elpa. I believe it will run
OK if you compile it (--enable-AVX512 etc) so the highest kernel is equal
to the lowest instruction set you use. You may also get it to work by using
their environmental variables. With the current Wien2k you cannot exploit
We have an Intel I7-7820X CPU @ 3.60GHz with 8 cores and avx512.
The testcase with OMP_NUM_THREADS=1 runs a bit faster with avx512 than
with avx2, but it is a rather small effect (at least when working with
this MKL_ENABLE_INSTRUCTIONS variable:
--avx512
TIME HAMILT
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