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<p><font size="-1">Hello <br>
</font></p>
<p><font size="-1">I tried 6.3 in CINECA ( both skl and knl ). The
first scf converges smoothly in 10 steps as you reported for
6.0. <br>
</font></p>
<p><font size="-1">There could be an issue in your slurm script you
are requesting 2*68 cpus, asking for 2*68 MPI tasks and 2
threads per MPI task which means that you are asking for a
number of threads that is twice the number of allocated cpu's. <br>
</font></p>
<p><font size="-1">In SKL (Marconi A3) the submission is refused for
this reason, in KNL (Marconi A2 ) the submission is accepted but
in my case the program was choked and didn't go beyond the
input reading in 5 minutes.</font></p>
<p><font size="-1">hope it helps - Pietro<br>
</font></p>
<p><font size="-1"> </font><br>
</p>
<div class="moz-cite-prefix">On 30/01/19 16:10, Paolo Giannozzi
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAPMgbCvxfmLg7mq6Vb30FLParRkjxo_wZ80Rc+NxYV9JDHx95A@mail.gmail.com">
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<div dir="ltr">
<div>Hi Guido</div>
<div><br>
</div>
<div>I have run your job on an old 16-cpu machine and today's
version of QE: it converges without any problem. In addition,
my results at the first iteration are visibly much closer to
your "good old" results than to your "bad new" ones. It looks
like a weird CINECA-specific problem to me. I would try to run
it on a different number of processors, e.g. 6 pools of 10
processors on a single node, or 3 pools of 18 processors.</div>
<div><br>
</div>
<div>Paolo<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, Jan 30, 2019 at 11:23
AM Guido Fratesi <<a href="mailto:guido.fratesi@unimi.it"
moz-do-not-send="true">guido.fratesi@unimi.it</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear
all,<br>
<br>
The problem I'm facing here is the missing SCF convergence
with the 6.3 <br>
and develop releases, while older 6.0 release convergences
smoothly. I <br>
am computing a three-layer Au(111) slab, that I replicated
from the <br>
(1x1) relaxation to a (4x3) supercell (and also other sizes).
To my <br>
experience this system should not pose specific difficulties.<br>
<br>
In detail:<br>
<br>
<br>
* I'm running (HPC system marconi@cineca, Italy) the
precompiled version <br>
of QE6.3, and the SCF loop is not converging, regardless of
changing <br>
smearing, mixing mode & parameter, pseudopotential. The
input is given <br>
at the end of this message. E.g., "grep accuracy <br>
Au111_4x3_3L_K3x4.rlx.out" gives:<br>
estimated scf accuracy < 1.89873147 Ry<br>
estimated scf accuracy < 0.12553445 Ry<br>
estimated scf accuracy < 0.01337648 Ry<br>
estimated scf accuracy < 0.00966317 Ry<br>
estimated scf accuracy < 0.01041836 Ry<br>
estimated scf accuracy < 0.00627208 Ry<br>
estimated scf accuracy < 0.01265435 Ry<br>
estimated scf accuracy < 0.00686049 Ry<br>
estimated scf accuracy < 0.02148796 Ry<br>
estimated scf accuracy < 0.00703012 Ry<br>
estimated scf accuracy < 0.00905125 Ry<br>
estimated scf accuracy < 0.01597448 Ry<br>
estimated scf accuracy < 0.00370159 Ry<br>
estimated scf accuracy < 0.00418866 Ry<br>
and so on without reducing further.<br>
<br>
<br>
* As a comparison, I run older version of QE (QE6.0 also build
by cineca <br>
staff on marconi) with the same input, and convergence is
smooth and <br>
quick as expected:<br>
<br>
grep accuracy qe6.0.rlx.out<br>
estimated scf accuracy < 1.93398261 Ry<br>
estimated scf accuracy < 0.15421538 Ry<br>
estimated scf accuracy < 0.00644341 Ry<br>
estimated scf accuracy < 0.00382849 Ry<br>
estimated scf accuracy < 0.00265796 Ry<br>
estimated scf accuracy < 0.00056037 Ry<br>
estimated scf accuracy < 0.00022539 Ry<br>
estimated scf accuracy < 0.00001359 Ry<br>
estimated scf accuracy < 0.00000159 Ry<br>
estimated scf accuracy < 0.00000009 Ry<br>
estimated scf accuracy < 0.00000415 Ry<br>
estimated scf accuracy < 0.00000089 Ry<br>
estimated scf accuracy < 0.00000004 Ry<br>
<br>
<br>
* I downloaded today the develop version from <br>
<a href="https://github.com/QEF/q-e/archive/develop.zip"
rel="noreferrer" target="_blank" moz-do-not-send="true">https://github.com/QEF/q-e/archive/develop.zip</a>
recompiling on the same <br>
machine and still the SCF does not converge.<br>
<br>
<br>
* Important to say, if I place a molecule on one side of the
slab, the <br>
SCF converges (also with QE6.3).<br>
<br>
<br>
Here is my input (all files are available in this online
folder: <br>
<a
href="https://drive.google.com/drive/folders/1072PbthHTvbqNTCXqHKeAJUyPOwi_2Ez"
rel="noreferrer" target="_blank" moz-do-not-send="true">https://drive.google.com/drive/folders/1072PbthHTvbqNTCXqHKeAJUyPOwi_2Ez</a>)<br>
<br>
&control<br>
calculation = 'relax' ,<br>
restart_mode = 'from_scratch' ,<br>
prefix='Au111_5x4_3L' ,<br>
pseudo_dir = '../0-pseudo.d/' ,<br>
outdir='./tmp/' ,<br>
max_seconds = 1200<br>
iprint = 1<br>
verbosity = 'high'<br>
/<br>
&system<br>
ibrav= 12 ,<br>
a = 11.8022910005134168d0 ,<br>
b = 8.8517182503850626d0 ,<br>
c = 20.0d0 ,<br>
cosab = -.5 ,<br>
nat = 36 ,<br>
ntyp = 1 ,<br>
ecutwfc = 36 ,<br>
ecutrho = 220 ,<br>
occupations = 'smearing' ,<br>
degauss = 0.02 ,<br>
smearing = 'mv' ,<br>
/<br>
&electrons<br>
mixing_mode = 'local-TF'<br>
conv_thr = 1e-7<br>
/<br>
&ions<br>
/<br>
ATOMIC_SPECIES<br>
Au 0.0 Au.pbe-dn-rrkjus_psl.0.1.UPF<br>
ATOMIC_POSITIONS Angstrom<br>
Au 1.475286375063 0.851756985775 -4.818265124511<br>
Au 4.425859125193 0.851756985775 -4.818265124511<br>
Au 7.376431875324 0.851756985775 -4.818265124511<br>
Au 10.327004625454 0.851756985775 -4.818265124511<br>
Au 0.000000000000 3.407027943102 -4.818265124511<br>
Au 2.950572750130 3.407027943102 -4.818265124511<br>
Au 5.901145500260 3.407027943102 -4.818265124511<br>
Au 8.851718250391 3.407027943102 -4.818265124511<br>
Au -1.475286375063 5.962298900428 -4.818265124511<br>
Au 1.475286375067 5.962298900428 -4.818265124511<br>
Au 4.425859125197 5.962298900428 -4.818265124511<br>
Au 7.376431875328 5.962298900428 -4.818265124511<br>
Au 0.000000000000 1.703513971551 -2.409132562256<br>
Au 2.950572750130 1.703513971551 -2.409132562256<br>
Au 5.901145500260 1.703513971551 -2.409132562256<br>
Au 8.851718250391 1.703513971551 -2.409132562256<br>
Au -1.475286375063 4.258784928877 -2.409132562256<br>
Au 1.475286375067 4.258784928877 -2.409132562256<br>
Au 4.425859125197 4.258784928877 -2.409132562256<br>
Au 7.376431875328 4.258784928877 -2.409132562256<br>
Au -2.950572750126 6.814055886203 -2.409132562256<br>
Au 0.000000000004 6.814055886203 -2.409132562256<br>
Au 2.950572750134 6.814055886203 -2.409132562256<br>
Au 5.901145500265 6.814055886203 -2.409132562256<br>
Au 0.000000000000 0.000000000000 0.013283696000<br>
Au 2.950572750130 0.000000000000 0.013283696000<br>
Au 5.901145500260 0.000000000000 0.013283696000<br>
Au 8.851718250391 0.000000000000 0.013283696000<br>
Au -1.475286375063 2.555270957326 0.013283696000<br>
Au 1.475286375067 2.555270957326 0.013283696000<br>
Au 4.425859125197 2.555270957326 0.013283696000<br>
Au 7.376431875328 2.555270957326 0.013283696000<br>
Au -2.950572750126 5.110541914652 0.013283696000<br>
Au 0.000000000004 5.110541914652 0.013283696000<br>
Au 2.950572750134 5.110541914652 0.013283696000<br>
Au 5.901145500265 5.110541914652 0.013283696000<br>
K_POINTS automatic<br>
3 4 1 1 1 0<br>
<br>
Thank you for your kind attention,<br>
<br>
Guido Fratesi<br>
<br>
<br>
<br>
-- <br>
Guido Fratesi<br>
<br>
Dipartimento di Fisica<br>
Universita` degli Studi di Milano<br>
Via Celoria 16, 20133 Milano, Italy<br>
<br>
<br>
<br>
<br>
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<br>
-- <br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>Paolo Giannozzi, Dip. Scienze Matematiche
Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
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