[Wien] Some error messages during Installation of WIEN2k_14.2 on CentOS6.5

[weitongwei at hotmail.com]

Many thanks.

Yes, I am a very beginner. I will follow what you say: running some test calculations at fisrt.

Best,
WT



weitongwei at hotmail.com
 
From: Laurence Marks
Date: 2015-11-04 23:08
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Some error messages during Installation of WIEN2k_14.2 on CentOS6.5
What you wrote is right...and wrong.

If you are just running 1 process at a time in the non-parallel mode, what you wrote is correct.

However, in many cases one either runs  many different processes simultaneously, often as many as you have cores (ignoring hyperthreading which is rarely useful in my experience). For larger calculations you may also want to use mpi in which case every core will have the same memory usage.

You have a relatively small cluster, so I suggest that you leave it with the default values, particularly if you are relatively new to Wien2k. While the values you used probably won't matter, they are not that safe. I suggest leaving them for now and running a number of test calculations.

On Wed, Nov 4, 2015 at 8:04 AM, tongwei <weitongwei at hotmail.com> wrote:
Thanks. 
For the NMATMAX and NUME values, I am following the prompt during installation:
"NMATMAX=10000 ==>   1GB (real) (==> cells with about 50-150 atoms/unitcell)
    ==> for lapw1c:    NMATMAX will be reduced internally to NMATMAX/sqrt2
    ==> for lapw1_mpi: NMATMAX will be increased internally to NMATMAX*sqrt(NP)

NUME determines the number of states to output. As a rule of thumb one can 
estimate 100 basis functions per atom in the cell and 10 occupied states per 
atom, so set    NUME=NMATMAX/10.
"
I have 128GB at node1 and 64GB memory at node2 . So, I assume that 32GB should be available for WIEN2k. Then 32*10000=320000, NUME=NMATMAX/10=32000.  
Is this wrong? Then, where to change this value?

Best,
WT



Date: Mon, 2 Nov 2015 09:01:41 -0600
From: L-marks at northwestern.edu
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Some error messages during Installation of WIEN2k_14.2 on CentOS6.5

I am 99.9% certain that none of these is an error. The compile script will tell you if there are any at the end, these are flagged with "Error". 

N.B., the values
set value for NMATMAX=320000
set value for NUME=32000

are large, you could run into problems with these if you are running k-point parallel for larger jobs. Since you only have a 2 node cluster with 1G ethernet (?) you may be only intending to run smaller jobs in which case it will be fine. You could get an OOM (Out Of Memory) OS crash with larger jobs.


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody else has thought"
Albert Szent-Gyorgi
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