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-ma...@northwestern.edu <mailto:l-ma...@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
    <pareshchan...@iiserb.ac.in <mailto:pareshchan...@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.ma...@gmail.com <mailto:laurence.ma...@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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            <http://MURI4D.numis.northwestern.edu>
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            On Sep 23, 2016 05:36, "Paresh Chandra Rout"
            <pareshchan...@iiserb.ac.in
            <mailto:pareshchan...@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
                <pareshchan...@iiserb.ac.in
                <mailto:pareshchan...@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-ma...@northwestern.edu
                    <mailto:l-ma...@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 <pareshchan...@iiserb.ac.in
                        <mailto:pareshchan...@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 <pareshchan...@iiserb.ac.in
                            <mailto:pareshchan...@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 <pbl...@theochem.tuwien.ac.at
                                <mailto:pbl...@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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                        --
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                        "Research is to see what everybody else has
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                        www.numis.northwestern.edu
                        <http://www.numis.northwestern.edu> ; Corrosion
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    --
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