Dear Laurence,
I used 40 k-points.
The integration part makes no problems (-mode integ), the memory
consuming part is the current part (-mode current).
Your hint for lapw1 shows even more that it would be safer to use 4
parallel calculations instead of eight without loosing much perfomance
(the 14900k has only 8 performance cores, the other 16 (efficient cores)
are slower.
Best regards,
Michael
Am 13.05.2024 um 10:14 schrieb Laurence Marks:
For my own curiosity, is it 40,000 k-points or 40 k-points?
N.B., as Peter suggested, did you try using mpi, which would be four
of nmr_integ:localhost:2
I suspect (but might be wrong) that this will reduce you memory useage
by a factor of 2, and will only be slightly slower than what you have.
If needed you can also go to 4 mpi. Of course you have to have
compiled it...
N.N.B., you presumably realise that you are using 16 cores for lapw1,
as each k-point has 2 cores.
On Mon, May 13, 2024 at 4:00 PM Michael Fechtelkord via Wien
<wien@zeus.theochem.tuwien.ac.at> wrote:
Hello all,
as far as I can see it, a job with 8 cores may be faster, but uses
double of the space on scratch (8 partial nmr vectors with size
depending on the kmesh per direction eg. nmr_mqx instead of 4 partial
vectors) and that also doubles the RAM usage of the NMR current
calculation because 8 partial vectors per direction are used.
I will try the -quota 8 option, but currently it seems that
calculations
on eight cores are at high risk to crash because of the memory and
scratch space it needs and that already for 40k points. I never had
problems with calculations on 4 cores even with only 64 GB RAM and
1000k
points.
Best regards,
Michael
Am 12.05.2024 um 18:02 schrieb Michael Fechtelkord via Wien:
> It shows EXECUTING: /usr/local/WIEN2k/nmr_mpi -case MS_2M1_Al2
> -mode current -green -scratch /scratch/WIEN2k/ -noco
>
> in all cases and in htop the values I provided below.
>
>
> Best regards,
>
> Michael
>
>
> Am 12.05.2024 um 16:01 schrieb Peter Blaha:
>> This makes sense.
>> Please let me know if it shows
>>
>> EXECUTING: /usr/local/WIEN2k/nmr_mpi -case MS_2M1_Al2 -mode
>> current -green -scratch /scratch/WIEN2k/ -noco
>>
>> or only nmr -case ...
>>
>> In any case, it is running correctly.
>>
>> PS: I know that also the current step needs a lot of memory, after
>> all it needs to read the eigenvectors of all eigenvalues, ...
>>
>> PPS: -quota 8 (or 24) might help and still utilizing all cores,
>> but I'm not sure if it would save enough memory in the current
steps.
>>
>>
>>
>> Am 12.05.2024 um 10:09 schrieb Michael Fechtelkord via Wien:
>>> Hello all, hello Peter,
>>>
>>>
>>> That is what is really running in the background (from htop:
this is
>>> a new job with 4 nodes but it was the same with 8 nodes -p 1 -
8),
>>> so no nmr_mpi.
>>>
>>>
>>> TIME+ Command
>>>
>>> 96.0 14.9 19h06:05 /usr/local/WIEN2k/nmr -case MS_2M1_A12 -mode
>>> current -green -scratch /scratch/WIEN2k/ -noco -p 3
>>>
>>> 95.8 14.9 19h05:10 /usr/local/WIEN2k/nmr -case MS_2M1_A12 -mode
>>> current -green -scratch /scratch/WIEN2k/ -noco -p 1
>>>
>>> 95.1 14.9 19h06:00 /usr/local/WIEN2k/nmr -case MS_2M1_A12 -mode
>>> current -green -scratch /scratch/WIEN2K/ -noco -p 2
>>>
>>> 95.5 15.4 19h08:10 /usr/local/WIEN2k/nmr -case MS_2M1_A12 -mode
>>> current -green -scratch /scratch/WIEN2k/ -noco -p 4
>>>
>>> 94.6 14.9 18h35:33 /usr/local/WIEN2k/nmr -case MS_2M1_A12 -mode
>>> current -green -scratch /scratch/WIEN2k/ -noco -p 3
>>>
>>> 93.3 15.4 18h36:24 /usr/local/WIEN2k/nmr-case MS_2M1_Al2 -mode
>>> current -green -scratch /scratch/WIEN2k/ -noco -p 4
>>>
>>> 93.3 14.9 18h33:02 /usr/local/WIEN2k/nmr-case MS_2M1_A12 -mode
>>> current -green -scratch/scratch/WIEN2k/ -noco -p2
>>>
>>> 94.0 14.9 18h38:44 /usr/local/WIEN2k/nmr -case MS_2M1_A12 -mode
>>> current -green -scratch /scratch/WIEN2k/ -noco -p 1
>>>
>>>
>>> Regards,
>>>
>>> Michael
>>>
>>>
>>> Am 11.05.2024 um 20:10 schrieb Michael Fechtelkord via Wien:
>>>> Hello Peter,
>>>>
>>>>
>>>> I just use "x_nmr_lapw -p" and the rest is initiated by the nmr
>>>> script. The Line "/usr/local/WIEN2k/nmr_mpi -case MS_2M1_Al2
-mode
>>>> current -green -scratch /scratch/WIEN2k/ -noco " is just
>>>> part of the whole procedure and not initiated by me
manually.. (I
>>>> only copied the last lines of the calculation).
>>>>
>>>>
>>>> Best regards,
>>>>
>>>> Michael
>>>>
>>>>
>>>> Am 11.05.2024 um 18:08 schrieb Peter Blaha:
>>>>> Hallo Michael,
>>>>>
>>>>> I don't understand the line:
>>>>>
>>>>> /usr/local/WIEN2k/nmr_mpi -case MS_2M1_Al2 -mode current
>>>>> -green -scratch /scratch/WIEN2k/ -noco
>>>>>
>>>>> The mode current should run only k-parallel, not in mpi ??
>>>>>
>>>>> PS: The repetition of
>>>>>
>>>>> nmr_integ:localhost is useless.
>>>>>
>>>>> nmr mode integ runs only once (not k-parallel, sumpara has
already
>>>>> summed up the currents)
>>>>>
>>>>> But one can use nmr_integ:localhost:8
>>>>>
>>>>>
>>>>> Best regards
>>>>>
>>>>> Am 11.05.2024 um 16:19 schrieb Michael Fechtelkord via Wien:
>>>>>> Hello Peter,
>>>>>>
>>>>>> this is the .machines file content:
>>>>>>
>>>>>> granulartity:1
>>>>>> omp_lapw0:8
>>>>>> omp_global:2
>>>>>> 1:localhost
>>>>>> 1:localhost
>>>>>> 1:localhost
>>>>>> 1:localhost
>>>>>> 1:localhost
>>>>>> 1:localhost
>>>>>> 1:localhost
>>>>>> 1:localhost
>>>>>> nmr_integ:localhost
>>>>>> nmr_integ:localhost
>>>>>> nmr_integ:localhost
>>>>>> nmr_integ:localhost
>>>>>> nmr_integ:localhost
>>>>>> nmr_integ:localhost
>>>>>> nmr_integ:localhost
>>>>>> nmr_integ:localhost
>>>>>>
>>>>>>
>>>>>> Best regards,
>>>>>>
>>>>>> Michael
>>>>>>
>>>>>>
>>>>>> Am 11.05.2024 um 14:58 schrieb Peter Blaha:
>>>>>>> Hmm. ?
>>>>>>>
>>>>>>> Are you using k-parallel AND mpi-parallel ?? This could
>>>>>>> overload the machine.
>>>>>>>
>>>>>>> How does the .machines file look like ?
>>>>>>>
>>>>>>>
>>>>>>> Am 10.05.2024 um 18:15 schrieb Michael Fechtelkord via Wien:
>>>>>>>> Dear all,
>>>>>>>>
>>>>>>>>
>>>>>>>> the following problem occurs to me using the NMR part of
WIEN2k
>>>>>>>> (23.2) on a opensuse LEAP 15.5 Intel platform. WIEN2k was
>>>>>>>> compiled using one-api 2024.1 ifort and gcc 13.2.1. I am
using
>>>>>>>> ELPA 2024.03.01, Libxc 6.22, fftw 3.3.10 and MPICH 4.2.1 and
>>>>>>>> the one-api 2024.1 MKL libraries. The CPU is a I9 14900k
with
>>>>>>>> 24 cores where I use eight for the calculations. The RAM
is 130
>>>>>>>> Gb and a swap file of 16 GB on a Samsung PCIE 4.0 NVME
SSD. The
>>>>>>>> BUS width is 5600 MT / s.
>>>>>>>>
>>>>>>>> The structure is a layersilicate and to simulate the
ratio of
>>>>>>>> Si:Al = 3:1 I use a 1:1:2 supercell currently. The
monoclinic
>>>>>>>> symmetry of the new structure (original is C 2/c) is P
2/c and
>>>>>>>> contains 40 atoms (K, Al, Si, O, and F).
>>>>>>>>
>>>>>>>> I use 3 NMR LOs for K and O and 10 for Si, Al, and F
(where I
>>>>>>>> need the chemical shifts). The k mesh is 40k points.
>>>>>>>>
>>>>>>>> The interesting thing is that the RAM is sufficient
during NMR
>>>>>>>> vector calculations (always under 100 Gb RAM occupied)
and at
>>>>>>>> the beginning of the electron current calculation.
However, the
>>>>>>>> RAM use increases to a critical point in the calculation and
>>>>>>>> more and more data is outsourced into the SWAP File which is
>>>>>>>> sometimes 80% occupied.
>>>>>>>>
>>>>>>>> As you see this time only one core failed because of memory
>>>>>>>> overflow. But using 48k points 3 cores crashed and so the
whole
>>>>>>>> current calculation. The reason is of the crash clear to me.
>>>>>>>> But I do not understand, why the current calculation
reacts so
>>>>>>>> sensitive with so few atoms and a small k mesh. I made
>>>>>>>> calculations with more atoms and a 1000K point mesh on 4
cores
>>>>>>>> .. they worked fine. So can it be that the Intel MKL
library is
>>>>>>>> the source of failure? So I better get back to 4 cores, even
>>>>>>>> with longer calculation times?
>>>>>>>>
>>>>>>>> Have all a nice weekend!
>>>>>>>>
>>>>>>>>
>>>>>>>> Best wishes from
>>>>>>>>
>>>>>>>> Michael Fechtelkord
>>>>>>>>
>>>>>>>> -----------------------------------------------
>>>>>>>>
>>>>>>>> cd ./ ... x lcore -f MS_2M1_Al2
>>>>>>>> CORE END
>>>>>>>> 0.685u 0.028s 0:00.71 98.5% 0+0k 2336+16168io 5pf+0w
>>>>>>>>
>>>>>>>> lcore .... ready
>>>>>>>>
>>>>>>>>
>>>>>>>> EXECUTING: /usr/local/WIEN2k/nmr_mpi -case MS_2M1_Al2
>>>>>>>> -mode current -green -scratch /scratch/WIEN2k/ -noco
>>>>>>>>
>>>>>>>> [1] 20253
>>>>>>>> [2] 20257
>>>>>>>> [3] 20261
>>>>>>>> [4] 20265
>>>>>>>> [5] 20269
>>>>>>>> [6] 20273
>>>>>>>> [7] 20277
>>>>>>>> [8] 20281
>>>>>>>> [8] + Abgebrochen ( cd $dir; $exec2 >>
>>>>>>>> nmr.out.${loop} ) >& nmr.err.$loop
>>>>>>>> [7] + Fertig ( cd $dir; $exec2 >>
>>>>>>>> nmr.out.${loop} ) >& nmr.err.$loop
>>>>>>>> [6] + Fertig ( cd $dir; $exec2 >>
>>>>>>>> nmr.out.${loop} ) >& nmr.err.$loop
>>>>>>>> [5] + Fertig ( cd $dir; $exec2 >>
>>>>>>>> nmr.out.${loop} ) >& nmr.err.$loop
>>>>>>>> [4] + Fertig ( cd $dir; $exec2 >>
>>>>>>>> nmr.out.${loop} ) >& nmr.err.$loop
>>>>>>>> [3] + Fertig ( cd $dir; $exec2 >>
>>>>>>>> nmr.out.${loop} ) >& nmr.err.$loop
>>>>>>>> [2] + Fertig ( cd $dir; $exec2 >>
>>>>>>>> nmr.out.${loop} ) >& nmr.err.$loop
>>>>>>>> [1] + Fertig ( cd $dir; $exec2 >>
>>>>>>>> nmr.out.${loop} ) >& nmr.err.$loop
>>>>>>>>
>>>>>>>> EXECUTING: /usr/local/WIEN2k/nmr -case MS_2M1_Al2 -mode
>>>>>>>> sumpara -p 8 -green -scratch /scratch/WIEN2k/
>>>>>>>>
>>>>>>>>
>>>>>>>> current .... ready
>>>>>>>>
>>>>>>>>
>>>>>>>> EXECUTING: mpirun -np 1 -machinefile .machine_nmrinteg
>>>>>>>> /usr/local/WIEN2k/nmr_mpi -case MS_2M1_Al2 -mode integ -green
>>>>>>>>
>>>>>>>>
>>>>>>>> nmr: integration ... done in 4032.3s
>>>>>>>>
>>>>>>>>
>>>>>>>> stop
>>>>>>>>
>>
> _______________________________________________
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
>
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
Dr. Michael Fechtelkord
Institut für Geologie, Mineralogie und Geophysik
Ruhr-Universität Bochum
Universitätsstr. 150
D-44780 Bochum
Phone: +49 (234) 32-24380
Fax: +49 (234) 32-04380
Email: michael.fechtelk...@ruhr-uni-bochum.de
Web Page:
https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
Professor Laurence Marks (Laurie)
Northwestern University
Webpage <http://www.numis.northwestern.edu> and Google Scholar link
<http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en>
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Györgyi
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST
at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
Dr. Michael Fechtelkord
Institut für Geologie, Mineralogie und Geophysik
Ruhr-Universität Bochum
Universitätsstr. 150
D-44780 Bochum
Phone: +49 (234) 32-24380
Fax: +49 (234) 32-04380
Email:michael.fechtelk...@ruhr-uni-bochum.de
Web Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
