[Wien] error in SCF calculation
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Sep 23 18:24:24 CEST 2016
Please put -C into the compile options and recompile mixer.
It should give you the subroutines and line numbers where the
segmentation fault occurs.
If it does not create any case.scfm, the problem should be very early.
Am 23.09.2016 um 17:07 schrieb Paresh Chandra Rout:
> It also says "Segmentation fault (core dumped)" just before the error
> and Yes I commented out the W2kinit call. But it did not generate
> case.scfm files. Shall I send the lapack path that I have provided in my
> .bashrc files ? Or If any other information you need I can provide to
> detect the problem.
>
>
> Kind Regards,
> Paresh
>
>
> On Fri, Sep 23, 2016 at 8:27 PM, Laurence Marks
> <L-marks at northwestern.edu <mailto:L-marks at northwestern.edu>> wrote:
>
> Does the error have any other information, or is it exactly the
> same. Did you comment out the W2kinit call as I asked?
>
> I suspect that there is something wrong with the lapack calls on
> your HPC system, but I don't have enough information to say -- I am
> guessing.
>
> On Fri, Sep 23, 2016 at 9:44 AM, Paresh Chandra Rout
> <pareshchandra at iiserb.ac.in <mailto:pareshchandra at iiserb.ac.in>> wrote:
>
> Hello Sir,
>
> I recompiled through new SRC.mixer as per your suggestion but
> getting the same error. I also noticed one thing in that It
> does not generate case.scfm file during the calculation. Could
> that be a problem ? The error occurs only in wien2k which has
> installed in the HPC . But, when I tried the same system on
> single workstation, it works fine without any problem.
>
> On Fri, Sep 23, 2016 at 5:36 PM, Laurence Marks
> <laurence.marks at gmail.com <mailto:laurence.marks at gmail.com>> wrote:
>
> That will work. Afterwards change the compile options back
> but don't Recompile.
>
> ---
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to
> think what nobody else has thought", Albert Szent-Gyorgi
> http://www.numis.northwestern.edu
> <http://www.numis.northwestern.edu>
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>
> On Sep 23, 2016 05:36, "Paresh Chandra Rout"
> <pareshchandra at iiserb.ac.in
> <mailto:pareshchandra at iiserb.ac.in>> wrote:
>
> Hello Sir,
>
> Would you please tell me how to compile *only mixe*r
> with the compilation options removing -assume
> buffered_io . Shall
> I remove it from compilation options while doing
> ./siteconfig_lapw and then only compile mixer ?
>
> Kind Regards
> Paresh
>
> On Fri, Sep 23, 2016 at 3:03 PM, Paresh Chandra Rout
> <pareshchandra at iiserb.ac.in
> <mailto:pareshchandra at iiserb.ac.in>> wrote:
>
> Thank you very much. I will go through your
> suggestions and let you know .
>
> On Fri, Sep 23, 2016 at 3:41 AM, Laurence Marks
> <L-marks at northwestern.edu
> <mailto:L-marks at northwestern.edu>> wrote:
>
> I used your BFO file (some comments later) with
> the same anti-ferromagnetic starting point. I
> can get essentially the same :DIS values as you
> have, but I do not get an error. Suggestions:
>
> 1) Download SRC_mixer from the main Wien2k web
> page. There might be a bug that has already been
> fixed.
> 2) Edit mixer.F as I suggested and comment out
> the W2kinit call.
> 3) Change (just for mixer) the compilation
> options and remove the -assume buffered_io as
> this will give more information about the
> location in case.scfm and case.outputm.
> 4) Remove all the files except BFO.struct (or
> the other) and initialize, accepting all changes
> to the structure.
>
> **********************
> Other comments.
>
> a) You clearly did not accept all the
> suggestions during init_lapw for BFO, as it will
> find that you have a rhombohedral group and use
> that. For special cases where you have
> deliberately created a superstructure (e.g. for
> phonons) you want to remain in a low-symmetry
> group but in general you should use all the
> available symmetry.
>
> b) I do not know how you are creating your
> structures, but you need to be careful about the
> atomic positions unless you are deliberately
> perturbing them. It appears that CaRuO3_SP came
> from Xcrygen, perhaps your version is not that
> accurate. You have positions such as
> "Z=0.24999997" which almost certainly should be
> 0.25, and axes of 90.000001 which I assume
> should be 90.0. When I correct these sgroup
> converts it to Pnma which is the known structure.
>
>
>
> On Thu, Sep 22, 2016 at 11:29 AM, Paresh Chandra
> Rout <pareshchandra at iiserb.ac.in
> <mailto:pareshchandra at iiserb.ac.in>> wrote:
>
> Hello Sir,
> Here I have attached my case.struct files.
>
> On Thu, Sep 22, 2016 at 8:57 PM, Paresh
> Chandra Rout <pareshchandra at iiserb.ac.in
> <mailto:pareshchandra at iiserb.ac.in>> wrote:
>
> Yes . It was reproducible when I started
> runsp_lapw after rm *.broy* . But to
> check for the actual error I had started
> from the beginning again. Here, I faced
> the problem. These calculation were done
> successfully before. Suddenly, I start
> facing the problem. I also
> checked case.clmvalup/dn but there is
> no NANs. Also, I checked the
> K-parallelisation in a single node (If
> I understand it properly ) but facing
> the same error.
>
> K-point parallelisation
> .machines file
> #
> granularity:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> extrafine:1
>
> Is this ok for k-point parallelisation.
>
> On Thu, Sep 22, 2016 at 7:42 PM, Peter
> Blaha <pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at theochem.tuwien.ac.at>>
> wrote:
>
> It happened in cycle 2 or 3 for the
> 2 examples !
>
> Is this reproducible when you start
> another runsp_lapw after
>
> rm *.broy*
>
> -------------
>
> Is it reproducible when using only
> k-parallel setup, but no mpi ??
>
> ------------
>
> Examine case.clmvalup/dn if you see
> any NANs in this file.
>
>
>
>
> On 09/22/2016 02:50 PM, Paresh
> Chandra Rout wrote:
>
> Dear w2k users and developers,
>
> I am facing an error as follows
>
> error: command
> WIEN2k_14.2_TGZ/mixer
> mixer.def failed
>
> stop error
>
>
> I did not encounter this error
> before. All my calculation was
> running fine
> with this version of wien2k . I
> tried to run single point
> calculation on
> three
> different system, but in all
> cases I am getting the same
> error as above
> just after the scf cycle-3. I
> have attached my case.dayfile for
> different system. Any help to
> resolve this issue would be highly
> appreciated .
>
> Kind Regards,
> Paresh Chandra Rout
> Research Scholar
> Indian institute of Science
> Education and Research Bhopal
>
>
>
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> P.Blaha
> --------------------------------------------------------------------------
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> --
> Professor Laurence Marks
> "Research is to see what everybody else has
> seen, and to think what nobody else has
> thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
> <http://www.numis.northwestern.edu> ; Corrosion
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