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
--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
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