[QE-users] SCF not converging in QE6.3 (but it does so in QE6.0)
Davide Ceresoli
davide.ceresoli at cnr.it
Thu Jan 31 12:09:31 CET 2019
Actually, I'm always using 4 threads/CPU on the KNL CPUs of marconi-A2,
to get the maximum performance. However, I've experienced the same
problems as Guido with QE-6.3. The problems disappear if I use only
1 thread/CPU.
QE-6.1 with 4 threads/CPU is working perfectly on marconi-A2.
HTH
Davide
On 1/31/19 9:17 AM, Pietro Delugas wrote:
> Hello
>
> I tried 6.3 in CINECA ( both skl and knl ). The first scf converges smoothly
> in 10 steps as you reported for 6.0.
>
> 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.
>
> 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.
>
> hope it helps - Pietro
>
>
> On 30/01/19 16:10, Paolo Giannozzi wrote:
>> Hi Guido
>>
>> 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.
>>
>> Paolo
>>
>> On Wed, Jan 30, 2019 at 11:23 AM Guido Fratesi <guido.fratesi at unimi.it
>> <mailto:guido.fratesi at unimi.it>> wrote:
>>
>> Dear all,
>>
>> The problem I'm facing here is the missing SCF convergence with the 6.3
>> and develop releases, while older 6.0 release convergences smoothly. I
>> am computing a three-layer Au(111) slab, that I replicated from the
>> (1x1) relaxation to a (4x3) supercell (and also other sizes). To my
>> experience this system should not pose specific difficulties.
>>
>> In detail:
>>
>>
>> * I'm running (HPC system marconi at cineca, Italy) the precompiled version
>> of QE6.3, and the SCF loop is not converging, regardless of changing
>> smearing, mixing mode & parameter, pseudopotential. The input is given
>> at the end of this message. E.g., "grep accuracy
>> Au111_4x3_3L_K3x4.rlx.out" gives:
>> estimated scf accuracy < 1.89873147 Ry
>> estimated scf accuracy < 0.12553445 Ry
>> estimated scf accuracy < 0.01337648 Ry
>> estimated scf accuracy < 0.00966317 Ry
>> estimated scf accuracy < 0.01041836 Ry
>> estimated scf accuracy < 0.00627208 Ry
>> estimated scf accuracy < 0.01265435 Ry
>> estimated scf accuracy < 0.00686049 Ry
>> estimated scf accuracy < 0.02148796 Ry
>> estimated scf accuracy < 0.00703012 Ry
>> estimated scf accuracy < 0.00905125 Ry
>> estimated scf accuracy < 0.01597448 Ry
>> estimated scf accuracy < 0.00370159 Ry
>> estimated scf accuracy < 0.00418866 Ry
>> and so on without reducing further.
>>
>>
>> * As a comparison, I run older version of QE (QE6.0 also build by cineca
>> staff on marconi) with the same input, and convergence is smooth and
>> quick as expected:
>>
>> grep accuracy qe6.0.rlx.out
>> estimated scf accuracy < 1.93398261 Ry
>> estimated scf accuracy < 0.15421538 Ry
>> estimated scf accuracy < 0.00644341 Ry
>> estimated scf accuracy < 0.00382849 Ry
>> estimated scf accuracy < 0.00265796 Ry
>> estimated scf accuracy < 0.00056037 Ry
>> estimated scf accuracy < 0.00022539 Ry
>> estimated scf accuracy < 0.00001359 Ry
>> estimated scf accuracy < 0.00000159 Ry
>> estimated scf accuracy < 0.00000009 Ry
>> estimated scf accuracy < 0.00000415 Ry
>> estimated scf accuracy < 0.00000089 Ry
>> estimated scf accuracy < 0.00000004 Ry
>>
>>
>> * I downloaded today the develop version from
>> https://github.com/QEF/q-e/archive/develop.zip recompiling on the same
>> machine and still the SCF does not converge.
>>
>>
>> * Important to say, if I place a molecule on one side of the slab, the
>> SCF converges (also with QE6.3).
>>
>>
>> Here is my input (all files are available in this online folder:
>> https://drive.google.com/drive/folders/1072PbthHTvbqNTCXqHKeAJUyPOwi_2Ez)
>>
>> &control
>> calculation = 'relax' ,
>> restart_mode = 'from_scratch' ,
>> prefix='Au111_5x4_3L' ,
>> pseudo_dir = '../0-pseudo.d/' ,
>> outdir='./tmp/' ,
>> max_seconds = 1200
>> iprint = 1
>> verbosity = 'high'
>> /
>> &system
>> ibrav= 12 ,
>> a = 11.8022910005134168d0 ,
>> b = 8.8517182503850626d0 ,
>> c = 20.0d0 ,
>> cosab = -.5 ,
>> nat = 36 ,
>> ntyp = 1 ,
>> ecutwfc = 36 ,
>> ecutrho = 220 ,
>> occupations = 'smearing' ,
>> degauss = 0.02 ,
>> smearing = 'mv' ,
>> /
>> &electrons
>> mixing_mode = 'local-TF'
>> conv_thr = 1e-7
>> /
>> &ions
>> /
>> ATOMIC_SPECIES
>> Au 0.0 Au.pbe-dn-rrkjus_psl.0.1.UPF
>> ATOMIC_POSITIONS Angstrom
>> Au 1.475286375063 0.851756985775 -4.818265124511
>> Au 4.425859125193 0.851756985775 -4.818265124511
>> Au 7.376431875324 0.851756985775 -4.818265124511
>> Au 10.327004625454 0.851756985775 -4.818265124511
>> Au 0.000000000000 3.407027943102 -4.818265124511
>> Au 2.950572750130 3.407027943102 -4.818265124511
>> Au 5.901145500260 3.407027943102 -4.818265124511
>> Au 8.851718250391 3.407027943102 -4.818265124511
>> Au -1.475286375063 5.962298900428 -4.818265124511
>> Au 1.475286375067 5.962298900428 -4.818265124511
>> Au 4.425859125197 5.962298900428 -4.818265124511
>> Au 7.376431875328 5.962298900428 -4.818265124511
>> Au 0.000000000000 1.703513971551 -2.409132562256
>> Au 2.950572750130 1.703513971551 -2.409132562256
>> Au 5.901145500260 1.703513971551 -2.409132562256
>> Au 8.851718250391 1.703513971551 -2.409132562256
>> Au -1.475286375063 4.258784928877 -2.409132562256
>> Au 1.475286375067 4.258784928877 -2.409132562256
>> Au 4.425859125197 4.258784928877 -2.409132562256
>> Au 7.376431875328 4.258784928877 -2.409132562256
>> Au -2.950572750126 6.814055886203 -2.409132562256
>> Au 0.000000000004 6.814055886203 -2.409132562256
>> Au 2.950572750134 6.814055886203 -2.409132562256
>> Au 5.901145500265 6.814055886203 -2.409132562256
>> Au 0.000000000000 0.000000000000 0.013283696000
>> Au 2.950572750130 0.000000000000 0.013283696000
>> Au 5.901145500260 0.000000000000 0.013283696000
>> Au 8.851718250391 0.000000000000 0.013283696000
>> Au -1.475286375063 2.555270957326 0.013283696000
>> Au 1.475286375067 2.555270957326 0.013283696000
>> Au 4.425859125197 2.555270957326 0.013283696000
>> Au 7.376431875328 2.555270957326 0.013283696000
>> Au -2.950572750126 5.110541914652 0.013283696000
>> Au 0.000000000004 5.110541914652 0.013283696000
>> Au 2.950572750134 5.110541914652 0.013283696000
>> Au 5.901145500265 5.110541914652 0.013283696000
>> K_POINTS automatic
>> 3 4 1 1 1 0
>>
>> Thank you for your kind attention,
>>
>> Guido Fratesi
>>
>>
>>
>> --
>> Guido Fratesi
>>
>> Dipartimento di Fisica
>> Universita` degli Studi di Milano
>> Via Celoria 16, 20133 Milano, Italy
>>
>>
>>
>>
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>>
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>>
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--
+--------------------------------------------------------------+
Davide Ceresoli
CNR Institute of Molecular Science and Technology (CNR-ISTM)
c/o University of Milan, via Golgi 19, 20133 Milan, Italy
Email: davide.ceresoli at cnr.it
Phone: +39-02-50314276, +39-347-1001570 (mobile)
Skype: dceresoli
Website: http://sites.google.com/site/dceresoli/
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