[Wien] Fwd: parallel case.vector and qtl
Laurence Marks
laurence.marks at gmail.com
Thu Dec 1 06:13:39 CET 2022
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
---------- Forwarded message ---------
From: Laurence Marks <laurence.marks at gmail.com>
Date: Thu, Dec 1, 2022, 09:58
Subject: Re: [Wien] parallel case.vector and qtl
To: Tim Williams <timothy.williams at monash.edu>
gfortran --version please.
There have been several reports where similar errors occur [1], which
others have handled. I don't understand this one [2], so I am leaving it to
Peter who, I think, sorted it out before.
[1] Do a Google search.
[2] I don't understand how "unformatted" can be an illegal form.
--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
On Thu, Dec 1, 2022, 09:23 Tim Williams <timothy.williams at monash.edu> wrote:
> Hi Laurence,
>
> fortran: gfortran
> c:gcc
> parallel:
>
> and
>
> mcem-admin at MU0019202:~/wien2k$ cat WIEN2k_OPTIONS
> current:FOPT:-ffree-form -O2 -ftree-vectorize -march=native
> -ffree-line-length-none -ffpe-summary=none
> current:FPOPT:-ffree-form -O2 -ftree-vectorize -march=native
> -ffree-line-length-none -ffpe-summary=none -fallow-argument-mismatch
> current:OMP_SWITCH:-fopenmp
> current:OMP_SWITCHP:-fopenmp
> current:LDFLAGS:$(FOPT) -L../SRC_lib
> current:DPARALLEL:'-DParallel'
> current:R_LIBS:/home/lib/libopenblas.so
> /usr/lib/x86_64-linux-gnu/liblapack.so.3 -lpthread
> current:RP_LIBS:-lredist -ltools -lfblacs -lblacs -lmpi
> current:FFTWROOT:/home/mcem-admin/fftw-3.3.10/
> current:FFTW_VERSION:FFTW3
> current:FFTW_LIB:lib64
> current:FFTW_LIBNAME:fftw3
> current:LIBXCROOT:
> current:LIBXC_FORTRAN:
> current:LIBXC_LIBNAME:
> current:LIBXC_LIBDNAME:
> current:SCALAPACKROOT:
> current:SCALAPACK_LIBNAME:
> current:BLACSROOT:
> current:BLACS_LIBNAME:
> current:ELPAROOT:
> current:ELPA_VERSION:
> current:ELPA_LIB:
> current:ELPA_LIBNAME:
> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
> current:CORES_PER_NODE:1
> current:MKL_TARGET_ARCH:
> mcem-admin at MU0019202:~/wien2k$
>
> As I noted, I’m new to all this so there are probably stupid errors
> everywhere….
>
> Cheers!
>
> Tim.
>
> ---
> Dr. Tim Williams
> Transmission Electron Microscope Manager
>
> Monash Centre for Electron Microscopy (MCEM)
> Monash University
> Room 103, 10 Innovation Walk, Clayton Campus
> Wellington Road
> Clayton VIC 3800
> Australia
> T: +61 (0) 3 9902 0721
> M: +61 (0) 401 853 850
> e: timothy.williams at monash.edu
>
> CRICOS Provider: Monash University
> 00008C/01857J
>
> We acknowledge and pay respects to the Elders
> and Traditional Owners of the land on which our
> four Australian campuses stand.
>
> On 1 Dec 2022, at 14:39, Laurence Marks <laurence.marks at gmail.com> wrote:
>
> It was much too early in the morning when I responded.
>
> For whatever reason, your version appears to dislike the 'unformatted'
> file descriptor. What is your compiler (including version) and compile
> options.
>
> ---
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Thu, Dec 1, 2022, 07:15 Tim Williams <timothy.williams at monash.edu>
> wrote:
>
>> Hi Laurence,
>>
>> only qtl.def, no others. Here’s the story…
>>
>> I’m pretty sure I’m not doing spin polarised calculations!
>>
>> Cheers,
>>
>> Tim.
>>
>>
>> mcem-admin at MU0019202:~/wien2k/anatasenosym$ ls *qtl*.def
>> qtl.def
>> mcem-admin at MU0019202:~/wien2k/anatasenosym$ x qtl -p -d
>> mcem-admin at MU0019202:~/wien2k/anatasenosym$ cat qtl.def
>> 4,'anatasenosym.inso', 'unknown', 'formatted',-1
>> 5,'anatasenosym.inq', 'old', 'formatted',-1
>> 6,'anatasenosym.outputq','unknown','formatted',0
>> 8,'anatasenosym.scf2', 'old', 'formatted',-1
>> 9,'./anatasenosym.vector', 'unknown','unformatted',-1
>> 10,'./anatasenosym.vectordn', 'unknown','unformatted',-1
>> 12,'anatasenosym.dmat', 'unknown','formatted',0
>> 16,'anatasenosym.qtl', 'unknown','formatted',0
>> 18,'anatasenosym.vsp', 'old', 'formatted',-1
>> 19,'anatasenosym.vspdn', 'unknown','formatted',-1
>> 20,'anatasenosym.struct', 'old', 'formatted',-1
>> 21,'anatasenosym.scfq', 'unknown', 'formatted',0
>> 22,'anatasenosym.rotlm', 'unknown', 'formatted',0
>> 26,'anatasenosym.weight', 'old', 'formatted',-1
>> 29,'./anatasenosym.tmp','SCRATCH','unformatted',9000
>> 30,'anatasenosym.qtltext','unknown','formatted',0
>> 31,'anatasenosym.qtlatom','unknown','formatted',0
>> 59,'anatasenosym.energydn', 'unknown','formatted',-1
>> 60,'anatasenosym.energy', 'unknown','formatted',-1
>> 32,'anatasenosym.cf1','unknown','formatted',0
>> 71,'anatasenosym.int1','unknown','formatted',0
>> 7,'anatasenosym.in1c', 'unknown', 'formatted',-1
>> mcem-admin at MU0019202:~/wien2k/anatasenosym$ x qtl -p
>> running QTL in parallel mode
>> calculating QTL's from parallel vectors
>> STOP QTL – Error
>> 0.071u 0.012s 0:00.10 80.0% 0+0k 616+32io 7pf+0w
>> mcem-admin at MU0019202:~/wien2k/anatasenosym$ ls -lt anatasenosym.vector*
>> -rw-rw-r-- 1 mcem-admin mcem-admin 56340806 Dec 1 12:30
>> anatasenosym.vector_1
>> -rw-rw-r-- 1 mcem-admin mcem-admin 53127908 Dec 1 12:30
>> anatasenosym.vector_4
>> -rw-rw-r-- 1 mcem-admin mcem-admin 55727818 Dec 1 12:30
>> anatasenosym.vector_2
>> -rw-rw-r-- 1 mcem-admin mcem-admin 54803134 Dec 1 12:30
>> anatasenosym.vector_3
>> -rw-rw-r-- 1 mcem-admin mcem-admin 0 Nov 30 14:21
>> anatasenosym.vector
>> mcem-admin at MU0019202:~/wien2k/anatasenosym$
>>
>> The .vector is from earlier serial run.
>>
>>
>>
>>
>>
>> ---
>> Dr. Tim Williams
>> Transmission Electron Microscope Manager
>>
>> Monash Centre for Electron Microscopy (MCEM)
>> Monash University
>> Room 103, 10 Innovation Walk, Clayton Campus
>> Wellington Road
>> Clayton VIC 3800
>> Australia
>> T: +61 (0) 3 9902 0721
>> M: +61 (0) 401 853 850
>> e: timothy.williams at monash.edu
>>
>> CRICOS Provider: Monash University
>> 00008C/01857J
>>
>> We acknowledge and pay respects to the Elders
>> and Traditional Owners of the land on which our
>> four Australian campuses stand.
>>
>> On 1 Dec 2022, at 12:14, Laurence Marks <laurence.marks at gmail.com> wrote:
>>
>> My next guess is that somehow you have spin-polarized set in w2web.
>>
>> Or you somehow have "dn" set. First, do "ls *qtl*.def". You should only
>> have qtl.def. if you have dnqtl.def (or upqtl.def) that seems odd.
>>
>> If you do try "rm *.def ; x qtl -p -d". You should now have a qtl.def
>> file inside of which there are no "up" or "dn". (Thus does not run qtl,
>> just sets it up.) If that is the case then x qtl -p should work.
>>
>> Beyond that I have no guesses at the moment.
>>
>> ---
>> Professor Laurence Marks
>> Department of Materials Science and Engineering
>> Northwestern University
>> www.numis.northwestern.edu
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought" Albert Szent-Györgyi
>>
>> On Thu, Dec 1, 2022, 06:32 Tim Williams <timothy.williams at monash.edu>
>> wrote:
>>
>>> Hi Laurence,
>>>
>>> Thanks for your reply, I’m currently looking at Ti-O in non-magnetic
>>> systems (eg just anatase, rutile etc). non-spin polarised. My interest is
>>> ELNES of the d electrons, L23 edges. The non-parallel calculations work
>>> fine! The neutral structures work fine serially but I need to run parallel
>>> when putting in core holes with supercells.
>>>
>>> Eventually I’d like to look at Mn, Fe and again the L23.
>>>
>>> Best,
>>>
>>> Tim.
>>>
>>>
>>>
>>>
>>>
>>> ---
>>> Dr. Tim Williams
>>> Transmission Electron Microscope Manager
>>>
>>> Monash Centre for Electron Microscopy (MCEM)
>>> Monash University
>>> Room 103, 10 Innovation Walk, Clayton Campus
>>> Wellington Road
>>> Clayton VIC 3800
>>> Australia
>>> T: +61 (0) 3 9902 0721
>>> M: +61 (0) 401 853 850
>>> e: timothy.williams at monash.edu
>>>
>>> CRICOS Provider: Monash University
>>> 00008C/01857J
>>>
>>> We acknowledge and pay respects to the Elders
>>> and Traditional Owners of the land on which our
>>> four Australian campuses stand.
>>>
>>> On 1 Dec 2022, at 09:48, Laurence Marks <laurence.marks at gmail.com>
>>> wrote:
>>>
>>> It sounds like you are using "run_lapw" for your calculations. This is
>>> for non-spinpolarized cases, which is correct for many systems. If a
>>> material is magnetic, for instance Fe, then you have to use "runsp_lapw"
>>> which will produce up & dn spins. However, this is twice as slow.
>>>
>>> For special non-magnetic cases when you are using an orbital correction
>>> (e.g. for d-electrons) then runsp_c is useful.
>>>
>>> Which are you using?
>>>
>>> --
>>> Professor Laurence Marks
>>> Department of Materials Science and Engineering, Northwestern University
>>> www.numis.northwestern.edu
>>> "Research is to see what everybody else has seen, and to think what
>>> nobody else has thought" Albert Szent-Györgyi
>>>
>>> On Thu, Dec 1, 2022, 02:54 Tim Williams via Wien <
>>> wien at zeus.theochem.tuwien.ac.at> wrote:
>>>
>>>> Greetings,
>>>>
>>>> I’m a very new Wien2k user and I am attempting to calculate DOS and
>>>> ELNES for (mainly) transition metal oxides. I have installed Wien2k 21.1 on
>>>> a single desktop with Intel i7. It’s slow but I hope to move to an HPC
>>>> system. I am using both W2WEB and command line.
>>>>
>>>> Whilst I’m getting results in serial calculations (except that for some
>>>> reason my calculations generate only case.vector and not case.vectordn, but
>>>> I can cp to the correct name), parallel calculations are stalled after the
>>>> SCF as qtl can’t read my separate case.vector_n files. The parallel scf
>>>> seems to execute correctly without errors and generates separate
>>>> case.vector_n files.
>>>>
>>>> All the case.vector_n files (n=1~4) are in the same local directory.
>>>> Running x qtl -p gives the error as follows in qtl.error:
>>>>
>>>> ‘QTL’ - can’t open unit: 10
>>>>
>>>> ‘QTL’ - filename: ./case.vectordn
>>>>
>>>> ‘QTL’ - status: unknown form: unformatted
>>>>
>>>> In this directory /case/ are 4 vector files, i.e. case.vector_1~4
>>>>
>>>> I have found (in the archive) and applied a patch to qtlpara_lapw,
>>>>
>>>> https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1
>>>>
>>>> But this had no effect. It appears that qtl is attempting to read only
>>>> non-existant “case.vectordn” rather than the parallel case.vector_1~4 files.
>>>>
>>>> I’d appreciate any advice to help me get parallel calculations working.
>>>> Beginner so please be gentle….
>>>>
>>>> Cheers,
>>>>
>>>> Tim.
>>>>
>>>> _______________________________________________
>>>> Wien mailing list
>>>> Wien at zeus.theochem.tuwien.ac.at
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>> SEARCH the MAILING-LIST at:
>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>>
>>>
>>>
>>
>
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