<div dir="auto"><br><br><div data-smartmail="gmail_signature">---<br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">---------- Forwarded message ---------<br>From: <strong class="gmail_sendername" dir="auto">Laurence Marks</strong> <span dir="auto"><<a href="mailto:laurence.marks@gmail.com">laurence.marks@gmail.com</a>></span><br>Date: Thu, Dec 1, 2022, 09:58<br>Subject: Re: [Wien] parallel case.vector and qtl<br>To: Tim Williams <<a href="mailto:timothy.williams@monash.edu">timothy.williams@monash.edu</a>><br></div><br><br><div dir="auto"><div dir="auto">gfortran --version please.</div><div dir="auto"><br></div><div dir="auto">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.</div><div dir="auto"><br></div><div dir="auto">[1] Do a Google search.</div><div dir="auto">[2] I don't understand how "unformatted" can be an illegal form.<br><br><div data-smartmail="gmail_signature" dir="auto">--<br>Professor Laurence Marks<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer" target="_blank">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Dec 1, 2022, 09:23 Tim Williams <<a href="mailto:timothy.williams@monash.edu" rel="noreferrer noreferrer" target="_blank">timothy.williams@monash.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word;line-break:after-white-space">Hi Laurence,<div><br></div><div>fortran: gfortran</div><div>c:gcc</div><div>parallel:</div><div><br></div><div>and</div><div><br></div><div><div>mcem-admin@MU0019202:~/wien2k$ cat WIEN2k_OPTIONS</div><div>current:FOPT:-ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none</div><div>current:FPOPT:-ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -fallow-argument-mismatch</div><div>current:OMP_SWITCH:-fopenmp</div><div>current:OMP_SWITCHP:-fopenmp</div><div>current:LDFLAGS:$(FOPT) -L../SRC_lib</div><div>current:DPARALLEL:'-DParallel'</div><div>current:R_LIBS:/home/lib/libopenblas.so /usr/lib/x86_64-linux-gnu/liblapack.so.3 -lpthread</div><div>current:RP_LIBS:-lredist -ltools -lfblacs -lblacs -lmpi</div><div>current:FFTWROOT:/home/mcem-admin/fftw-3.3.10/</div><div>current:FFTW_VERSION:FFTW3</div><div>current:FFTW_LIB:lib64</div><div>current:FFTW_LIBNAME:fftw3</div><div>current:LIBXCROOT:</div><div>current:LIBXC_FORTRAN:</div><div>current:LIBXC_LIBNAME:</div><div>current:LIBXC_LIBDNAME:</div><div>current:SCALAPACKROOT:</div><div>current:SCALAPACK_LIBNAME:</div><div>current:BLACSROOT:</div><div>current:BLACS_LIBNAME:</div><div>current:ELPAROOT:</div><div>current:ELPA_VERSION:</div><div>current:ELPA_LIB:</div><div>current:ELPA_LIBNAME:</div><div>current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_</div><div>current:CORES_PER_NODE:1</div><div>current:MKL_TARGET_ARCH:</div><div>mcem-admin@MU0019202:~/wien2k$ </div><div><br></div><div>As I noted, I’m new to all this so there are probably stupid errors everywhere….</div><div><br></div><div>Cheers!</div><div><br></div><div>Tim.</div><div><br></div><div>
<div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;word-wrap:break-word;line-break:after-white-space"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;word-wrap:break-word;line-break:after-white-space"><div style="text-align:start;text-indent:0px;word-wrap:break-word;line-break:after-white-space"><div style="text-align:start;text-indent:0px;word-wrap:break-word;line-break:after-white-space"><div style="text-align:start;text-indent:0px;word-wrap:break-word;line-break:after-white-space"><div style="text-align:start;text-indent:0px;word-wrap:break-word;line-break:after-white-space"><div style="text-align:start;text-indent:0px;word-wrap:break-word;line-break:after-white-space"><span style="border-collapse:separate;font-variant-ligatures:normal;font-variant-east-asian:normal;line-height:normal;border-spacing:0px"><div style="word-wrap:break-word;line-break:after-white-space"><span style="border-collapse:separate;font-variant-ligatures:normal;font-variant-east-asian:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;border-spacing:0px"><div style="color:rgb(0,0,0);font-family:Courier;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space">--- <br>Dr. Tim Williams <br>Transmission Electron Microscope Manager<br><br>Monash Centre for Electron Microscopy (MCEM)<br>Monash University <br>Room 103, 10 Innovation Walk, Clayton Campus<br>Wellington Road<br>Clayton VIC 3800<br>Australia<br>T: +61 (0) 3 9902 0721 <br>M: +61 (0) 401 853 850<br>e: <a href="mailto:timothy.williams@monash.edu" rel="noreferrer noreferrer noreferrer" target="_blank">timothy.williams@monash.edu</a></div><div style="color:rgb(0,0,0);font-family:Courier;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space"><br></div><div style="word-wrap:break-word;line-break:after-white-space">CRICOS Provider: Monash University<br>00008C/01857J<br> <br>We acknowledge and pay respects to the Elders<br>and Traditional Owners of the land on which our<br>four Australian campuses stand.</div></span></div></span></div></div></div></div></div></div></div>
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<div><br><div>On 1 Dec 2022, at 14:39, Laurence Marks <<a href="mailto:laurence.marks@gmail.com" rel="noreferrer noreferrer noreferrer" target="_blank">laurence.marks@gmail.com</a>> wrote:</div><br><div><div dir="auto"><div>It was much too early in the morning when I responded.</div><div dir="auto"><br></div><div dir="auto">For whatever reason, your version appears to dislike the 'unformatted' file descriptor. What is your compiler (including version) and compile options.<br><br><div data-smartmail="gmail_signature" dir="auto">---<br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" rel="noreferrer noreferrer noreferrer" target="_blank">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Thu, Dec 1, 2022, 07:15 Tim Williams <<a href="mailto:timothy.williams@monash.edu" rel="noreferrer noreferrer noreferrer" target="_blank">timothy.williams@monash.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word;line-break:after-white-space">Hi Laurence,<div><br></div><div>only qtl.def, no others. Here’s the story… </div><div><br></div><div>I’m pretty sure I’m not doing spin polarised calculations!</div><div><br></div><div>Cheers,</div><div><br></div><div>Tim.</div><div><br></div><div><br></div><div><div>mcem-admin@MU0019202:~/wien2k/anatasenosym$ ls *qtl*.def</div><div>qtl.def</div><div>mcem-admin@MU0019202:~/wien2k/anatasenosym$ x qtl -p -d</div><div>mcem-admin@MU0019202:~/wien2k/anatasenosym$ cat qtl.def</div><div> 4,'anatasenosym.inso', 'unknown', 'formatted',-1</div><div> 5,'anatasenosym.inq', 'old', 'formatted',-1</div><div> 6,'anatasenosym.outputq','unknown','formatted',0</div><div> 8,'anatasenosym.scf2', 'old', 'formatted',-1</div><div> 9,'./anatasenosym.vector', 'unknown','unformatted',-1</div><div>10,'./anatasenosym.vectordn', 'unknown','unformatted',-1</div><div>12,'anatasenosym.dmat', 'unknown','formatted',0</div><div>16,'anatasenosym.qtl', 'unknown','formatted',0</div><div>18,'anatasenosym.vsp', 'old', 'formatted',-1</div><div>19,'anatasenosym.vspdn', 'unknown','formatted',-1</div><div>20,'anatasenosym.struct', 'old', 'formatted',-1</div><div>21,'anatasenosym.scfq', 'unknown', 'formatted',0</div><div>22,'anatasenosym.rotlm', 'unknown', 'formatted',0</div><div>26,'anatasenosym.weight', 'old', 'formatted',-1</div><div>29,'./anatasenosym.tmp','SCRATCH','unformatted',9000</div><div>30,'anatasenosym.qtltext','unknown','formatted',0</div><div>31,'anatasenosym.qtlatom','unknown','formatted',0</div><div>59,'anatasenosym.energydn', 'unknown','formatted',-1</div><div>60,'anatasenosym.energy', 'unknown','formatted',-1</div><div>32,'anatasenosym.cf1','unknown','formatted',0</div><div>71,'anatasenosym.int1','unknown','formatted',0</div><div> 7,'anatasenosym.in1c', 'unknown', 'formatted',-1</div><div>mcem-admin@MU0019202:~/wien2k/anatasenosym$ x qtl -p</div><div>running QTL in parallel mode</div><div>calculating QTL's from parallel vectors</div><div>STOP QTL – Error</div><div>0.071u 0.012s 0:00.10 80.0%<span style="white-space:pre-wrap"> </span>0+0k 616+32io 7pf+0w</div><div>mcem-admin@MU0019202:~/wien2k/anatasenosym$ ls -lt anatasenosym.vector*</div><div>-rw-rw-r-- 1 mcem-admin mcem-admin 56340806 Dec 1 12:30 anatasenosym.vector_1</div><div>-rw-rw-r-- 1 mcem-admin mcem-admin 53127908 Dec 1 12:30 anatasenosym.vector_4</div><div>-rw-rw-r-- 1 mcem-admin mcem-admin 55727818 Dec 1 12:30 anatasenosym.vector_2</div><div>-rw-rw-r-- 1 mcem-admin mcem-admin 54803134 Dec 1 12:30 anatasenosym.vector_3</div><div>-rw-rw-r-- 1 mcem-admin mcem-admin 0 Nov 30 14:21 anatasenosym.vector</div><div>mcem-admin@MU0019202:~/wien2k/anatasenosym$ </div><div><br></div><div>The .vector is from earlier serial run.</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div>
<div dir="auto" style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;word-wrap:break-word;line-break:after-white-space"><div dir="auto" style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;word-wrap:break-word;line-break:after-white-space"><div style="text-align:start;text-indent:0px;word-wrap:break-word;line-break:after-white-space"><div style="text-align:start;text-indent:0px;word-wrap:break-word;line-break:after-white-space"><div style="text-align:start;text-indent:0px;word-wrap:break-word;line-break:after-white-space"><div style="text-align:start;text-indent:0px;word-wrap:break-word;line-break:after-white-space"><div style="text-align:start;text-indent:0px;word-wrap:break-word;line-break:after-white-space"><span style="border-collapse:separate;font-variant-ligatures:normal;font-variant-east-asian:normal;line-height:normal;border-spacing:0px"><div style="word-wrap:break-word;line-break:after-white-space"><span style="border-collapse:separate;font-variant-ligatures:normal;font-variant-east-asian:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;border-spacing:0px"><div style="font-family:Courier;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space">--- <br>Dr. Tim Williams <br>Transmission Electron Microscope Manager<br><br>Monash Centre for Electron Microscopy (MCEM)<br>Monash University <br>Room 103, 10 Innovation Walk, Clayton Campus<br>Wellington Road<br>Clayton VIC 3800<br>Australia<br>T: +61 (0) 3 9902 0721 <br>M: +61 (0) 401 853 850<br>e: <a href="mailto:timothy.williams@monash.edu" rel="noreferrer noreferrer noreferrer noreferrer" target="_blank">timothy.williams@monash.edu</a></div><div style="font-family:Courier;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space"><br></div><div style="word-wrap:break-word;line-break:after-white-space">CRICOS Provider: Monash University<br>00008C/01857J<br> <br>We acknowledge and pay respects to the Elders<br>and Traditional Owners of the land on which our<br>four Australian campuses stand.</div></span></div></span></div></div></div></div></div></div></div>
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<div><br><div>On 1 Dec 2022, at 12:14, Laurence Marks <<a href="mailto:laurence.marks@gmail.com" rel="noreferrer noreferrer noreferrer noreferrer" target="_blank">laurence.marks@gmail.com</a>> wrote:</div><br><div><div dir="auto"><div>My next guess is that somehow you have spin-polarized set in w2web.</div><div dir="auto"><br></div><div dir="auto">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.</div><div dir="auto"><br></div><div dir="auto"> 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.</div><div dir="auto"><br></div><div dir="auto">Beyond that I have no guesses at the moment.<br><br><div data-smartmail="gmail_signature" dir="auto">---<br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" rel="noreferrer noreferrer noreferrer noreferrer" target="_blank">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Thu, Dec 1, 2022, 06:32 Tim Williams <<a href="mailto:timothy.williams@monash.edu" rel="noreferrer noreferrer noreferrer noreferrer" target="_blank">timothy.williams@monash.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word;line-break:after-white-space">Hi Laurence,<div><br></div><div>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.</div><div><br></div><div>Eventually I’d like to look at Mn, Fe and again the L23.</div><div><br></div><div>Best,</div><div><br></div><div>Tim.</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br><div>
<div dir="auto" style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;word-wrap:break-word;line-break:after-white-space"><div dir="auto" style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;word-wrap:break-word;line-break:after-white-space"><div style="text-align:start;text-indent:0px;word-wrap:break-word;line-break:after-white-space"><div style="text-align:start;text-indent:0px;word-wrap:break-word;line-break:after-white-space"><div style="text-align:start;text-indent:0px;word-wrap:break-word;line-break:after-white-space"><div style="text-align:start;text-indent:0px;word-wrap:break-word;line-break:after-white-space"><div style="text-align:start;text-indent:0px;word-wrap:break-word;line-break:after-white-space"><span style="border-collapse:separate;font-variant-ligatures:normal;font-variant-east-asian:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;border-spacing:0px"><div style="word-wrap:break-word;line-break:after-white-space"><span style="border-collapse:separate;font-variant-ligatures:normal;font-variant-east-asian:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;border-spacing:0px"><div style="font-family:Courier;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space">--- <br>Dr. Tim Williams <br>Transmission Electron Microscope Manager<br><br>Monash Centre for Electron Microscopy (MCEM)<br>Monash University <br>Room 103, 10 Innovation Walk, Clayton Campus<br>Wellington Road<br>Clayton VIC 3800<br>Australia<br>T: +61 (0) 3 9902 0721 <br>M: +61 (0) 401 853 850<br>e: <a href="mailto:timothy.williams@monash.edu" rel="noreferrer noreferrer noreferrer noreferrer noreferrer" target="_blank">timothy.williams@monash.edu</a></div><div style="font-family:Courier;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space"><br></div><div style="word-wrap:break-word;line-break:after-white-space">CRICOS Provider: Monash University<br>00008C/01857J<br> <br>We acknowledge and pay respects to the Elders<br>and Traditional Owners of the land on which our<br>four Australian campuses stand.</div></span></div></span></div></div></div></div></div></div></div>
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<div><br><div>On 1 Dec 2022, at 09:48, Laurence Marks <<a href="mailto:laurence.marks@gmail.com" rel="noreferrer noreferrer noreferrer noreferrer noreferrer" target="_blank">laurence.marks@gmail.com</a>> wrote:</div><br><div><div dir="auto">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.<div dir="auto"><br></div><div dir="auto">For special non-magnetic cases when you are using an orbital correction (e.g. for d-electrons) then runsp_c is useful.</div><div dir="auto"><br></div><div dir="auto">Which are you using?</div><div dir="auto"><br><div data-smartmail="gmail_signature" dir="auto">--<br>Professor Laurence Marks<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu/" rel="noreferrer noreferrer noreferrer noreferrer noreferrer" target="_blank">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Dec 1, 2022, 02:54 Tim Williams via Wien <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer noreferrer noreferrer noreferrer" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Greetings,<br>
<br>
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.<br>
<br>
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.<br>
<br>
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:<br>
<br>
‘QTL’ - can’t open unit: 10<br>
<br>
‘QTL’ - filename: ./case.vectordn<br>
<br>
‘QTL’ - status: unknown form: unformatted<br>
<br>
In this directory /case/ are 4 vector files, i.e. case.vector_1~4<br>
<br>
I have found (in the archive) and applied a patch to qtlpara_lapw, <br>
<br>
<a href="https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1" rel="noreferrer noreferrer noreferrer noreferrer noreferrer noreferrer noreferrer" target="_blank">https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1</a><br>
<br>
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.<br>
<br>
I’d appreciate any advice to help me get parallel calculations working. Beginner so please be gentle….<br>
<br>
Cheers,<br>
<br>
Tim.<br>
<br>
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