<HTML><BODY>Thank you.<br>LAPW1 seem to work with default 4 threads.<br>Now run_lapw stops at the next step: <br><br><p>STOP LAPW0 END<br>STOP LAPW1 END<br>STOP LAPW2 - Error. Check file lapw2.error<br><br></p><p>$ cat lapw2.error<br> 'LAPW2' - can't open unit: 15<br> 'LAPW2' - filename: GaAs.tmp<br> 'LAPW2' - status: scratch form: unformatted</p>In the update information it is mentioned that case.tmp is removed now. However, <br><p>$ cat lapw2.def<br>...<br>15,'GaAs.tmp', 'scratch','unformatted',0<br>...</p><br>Sincerely<br>Mikhail<br><br><br><br><br><br><blockquote style="border-left:1px solid #0857A6; margin:10px; padding:0 0 0 10px;">
Вторник, 25 июня 2019, 12:54 +03:00 от Peter Blaha <pblaha@theochem.tuwien.ac.at>:<br>
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<div id="style_15614564451218529400_BODY">Hi,<br>
<br>
I can confirm the fix for inputpars.F. Of course, according to <br>
fortran standards a logical if should have an .eqv. operator (although I <br>
never "understood" what that should be good for ...).<br>
<br>
Also your second problem I have most likely recently seen myself. I <br>
guess it happens only with OMP_NUM_THREAD > 1 (and goes away if you <br>
explicitly set OMP_NUM_THREAD to 1).<br>
<br>
Together with Pavel Ondracka we have found a fix for the problem. It <br>
happens only with OMP_NUM_THREAD >1 (more than one core) and only in <br>
cases where the matrix size is that small as compared to the blocksize <br>
(128), that the iouter-loop in hamilt.F is executed not by all requested <br>
cores, but only one (or a few) and the free core jumps immediately to <br>
the "omp single" section (which was introduced to avoid idling of the <br>
"last" core).<br>
<br>
I attach a patched hamilt.F for WIEN2k_19 / release 12.6.19<br>
<br>
A patched WIEN2k_19 /release 25.6.19. will be on the web shortly.<br>
<br>
Best regards<br>
<br>
On 6/24/19 11:45 PM, Mikhail Nestoklon wrote:<br>
> Dear wien2k community,<br>
> I am trying to run the new version of the code on a fresh install of <br>
> Ubuntu 18.04.2 LTS.<br>
> It is serial (with OMP) compilation with no libxc, fftw, scalapack, elpa.<br>
> Since WIEN2k_16 it was more or less Ok to compile the code with gfortran,<br>
> but with new version there are problems again.<br>
> <br>
> First, the new 19.1 version does not compile with gfortran (7.4.0) with <br>
> the error during lapw0 compilation<br>
> > inputpars.F:664:8:<br>
> > if(read_vhalf .eq. .true.) then<br>
> > 1<br>
> > Error: Logicals at (1) must be compared with .eqv. instead of .eq.<br>
> If I fix the file in accordance with gfortran rules, it compiles.<br>
> According to gcc, this is the ifort extension not working on "more <br>
> standard" implementations.<br>
> <br>
> Second, when the code is compiled, running simple (GaAs) example which <br>
> works perfectly<br>
> at least in WIEN2k 16, 17, 18 gives the error<br>
> $ init_lapw -b<br>
> $ run_lapw<br>
> STOP LAPW0 END<br>
> STOP SECLR4 - Error<br>
> <br>
> What possibly may go wrong here? I have no idea how to debug this problem.<br>
> <br>
> Sincerely yours,<br>
> Mikhail Nestoklon<br>
> <br>
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-- <br>
<br>
P.Blaha<br>
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<br>-- <br>Mikhail Nestoklon<br></BODY></HTML>