tlpara_lapw and lapw2para_lapw:
username@computername:~/wiendata/diamond$ grep "single" $WIENROOT/qtlpara_lapw
testinput .processes single
username@computername:~/wiendata/diamond$ grep "single" $WIENROOT/lapw2para_lapw
testinput .processes single
single:
echo "running in sing
Greetings
I am trying to run qtl in order to calculate the partial charge densities for
the telnes3 program. The following fails, generating the error in the subject
line:
run_lapw -p
x qtl -p -telnes
Meanwhile, the following works:
run_lapw -p
x lapw2 -p -qtl
However,
Deat Professors Blaha and Marks
Thank you kindly for your explanations, the code is running smoothly - and
efficiently! - now. For the sake of future WIEN2k newbies, I will summarize the
mistakes I made; hopefully this can save someone else's time:
1: calling 'mpirun run_lapw -p'
As Professo
don't know how many cores your nodes have
We still don't know your compiler options (WIEN2k_OPTIONS,
parallel_options) and if the compilation of eg. lapw0_mpi did work at
all (compile.msg in SRC_lapw0).
Am 12.10.2020 um 22:17 schrieb Christian Søndergaard Pedersen:
> Dear everybod
Dear everybody
I am following up on this thread to report on two separate errors in my
attempts to properly parallellize a calculation. For the first, a calculation
utilized 0.00% of available CPU resources. My .machines file looks like this:
#
dstart:g004:8 g010:8 g011:8 g040:8
lapw0:g004:8
by lapw1.
If you run x lapw2 -p -qtl in an extra job, you should add the
following line to create a "correct" .processes file:
x lapw1 -p -d >&/dev/null # Create .processes (necessary for
standalone-lapw2)
On 10/12/20 11:45 AM, Christian Søndergaard Pedersen wrote:
&
ot; 3/8 of the k-points (84), nodes g021
and g025 would geht 2/8 each (56), and the last one (because it is very slow)
would get only 28 k-points.
________
Von: Wien im Auftrag von Christian
Søndergaard Pedersen
Gesendet: Montag, 12. Oktober 2020 10:24
An: A Mailing
the usersguide, pages 84-91).
Regards,
Thomas
PS: As a sidenote: Both dstart and lapw0 parallelize over atoms, so 16 nodes
might not be the best choice for your example.
________
Von: Wien im Auftrag von Christian
Søndergaard Pedersen
Gesendet: Montag, 12. Oktober 2020 0
Hello everybody
I am new to WIEN2k, and am struggling with parallellizing calculations on our
HPC cluster beyond what can be achieved using OMP. In particular, I want to
execute run_lapw and/or runsp_lapw running on four identical nodes (16 cores
each), parallellizing over k points (unless the
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