[Wien] lapw0 stuck/drained with seemingly no error message upon launching SCF

[Peter Blaha]

Hi,
My guess would be that the problem is in the fftw library. Did you 
install it yourself from the sources or used some precompiled library ?

About testing: Linux writes in buffered mode to the output0 file, so you 
may not see how far it comes when it crashes since the buffers are not 
yet written to the output file. To fix this:
edit lapw0.def and change   unit 6 to 66. Then run
time lapw0 lapw0.def
This should give you all the output directly on the screen (unbuffered).

Am 22.06.2024 um 06:51 schrieb Yichen Zhang:
> Dear WIEN2k developers and users,
> 
> I am running WIEN2k 23.2 on an Apple silicon (M3 max) Macbook Pro with 
> the MacOS system (ARM architecture, so basically no Intel support). The 
> WIEN2k code has been successfully compiled using gfortran11 + openblas. 
> For the parallel part, it also compiles well with the mpif90 wrapper, 
> openmpi, and scalapack. LIBXC is compiled and included in the makefiles 
> for WIEN2k compilation. No errors from compile.msg. All the tcsh scripts 
> run OK. W2web and other software assisting the GUI such as xcrysden, 
> octave, gnuplot, xmgrace, and so on have been installed. I have gotten 
> to the part testing that xcrysden works well in w2web. All environment 
> variables have been configured to the $HOME shell rc file.
> 
> Since I'm new to WIEN2k (having previous experience doing KKR 
> calculations), my purpose is to explore WIEN2k by doing the TiC tutorial 
> and test its performance on this Mac (16 core CPU, 64 GB unified memory, 
> 40 core GPU, 4TB SSD). My previous experience with KKR code is that it 
> can be similarly compiled well using this gfortran11, openmpi, together 
> with some math libs, and can run extremely fast on the machine.
> 
> In the TiC WIEN2k calculation here, all the input setup before starting 
> SCF seemed fine. I've tried setting up inputs both from the command line 
> (e.g. init_lapw -b -rkmax 6.60 -numk 1000) or w2web. They both generated 
> the required input files (as specified in the user guide manual) and 
> reported no errors. For example, pertaining to lapw0, a TiC.in0 file reads,
> *********
> TOT   XC_PBE        (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
> 
> NR2V   IFFT    (R2V)
> 
>    45     45     45     2.00    1     NCON 9  #some comments I omit here
> **********
> However, when executing run_lapw, the program gets stuck at lapw0 (seems 
> forever) of the first cycle and never makes to lapw1. No error message 
> is written (with only a flag error file of lapw0.error reporting no 
> errors, only saying "Error in LAPW0", which I assume is a standard 
> operating procedure of preparing for error report in f77 code). Such a 
> situation happens for both sequential mode and parallel mode, so we can 
> probably rule out an origin due to parallelization. No matter which, it 
> just occupies the CPU(s) forever, but seems to do nothing (by stopping 
> writing anything more into TiC.output0). To narrow down the trouble 
> shooting, we only discuss the sequential mode and only attach the last 
> few lines of the TiC.output0 file below to see where it gets stuck. One 
> TiC.output0 hangs at generating the pseudo multipole-moment of Ti:
> ***********
> L=6   M=4   PSEUDO MULTIPOLMOMENT = 0.000531906 0.000000000
> L=6   M=0   PSEUDO MULTIPOLMOMENT =-0.000995105 -0.000000000
> ***********
> One sees that it didn't get to the part of generating the pseudo 
> multipole-moment of carbon, not even the ones for negative M of the Ti atom.
> 
> My naive thought at the time was could it get stuck in one of the DO 
> loops of generating pseudo multipole-moment of the Ti atom? However, 
> looking at the code in lapw0.F, I couldn't find any reason that it could 
> possibly get trapped in the DO loops there.
> 
> The next test I did was changing IPRINT from 1 to 0, so that TiC.output0 
> will write out fewer details. As a result, it similarly gets hanged on 
> lapw0 forever, stopping writing output0 file up to a point. However, 
> with IPRINT=0, it gets passed over generating all pseudo 
> multipole-moments, and it reaches the third step of "C O N V E R G E N C 
> E PARAMETERS". The last line of the TiC.output0 file is (only talking 
> about sequential mode):
> ************
>      XC-potentials inside spheres (XCPOT1)
> ************
> 
> In all tests, scf0 file and the spherical, non-spherical potential files 
> are all generated but empty.
> 
> The TiC.dayfile gets hanged at:
> ************
>  >     lapw0     (17:53:39)
> ************
> 
> Therefore, this issue is particularly confusing to me. How does lapw0 
> get hanged there? And why does writing out less lines in the output file 
> (by IPRINT=0) move forward where lapw0 hangs?
> 
> I apologize ahead if it could be something just very silly, but 
> oblivious to my eyes due to my inexperience on WIEN2k. I just really 
> hope to figure out this strange issue and get wien2k run on my Mac.
> 
> I think "a Mac issue" doesn't seem like a straightforward or reasonable 
> lead, since the compilation was successful and all the scripts and 
> interface run. The calculations are indeed initiated (all steps in 
> init_lapw finished ok).
> 
> I also noticed that there are a small number of files that do not have 
> object files after a full compilation using ./siteconfig_lapw. They are 
> not included in the original Makefiles. For example, dlu.f and dtau.f in 
> SRC_lapw0. Are they intentionally dropped out by the authors? (I haven't 
> looked at what they do)
> 
> In the end, please do not suggest me turning to Linux or cluster :) It's 
> well tested and should work there. The goal is to work it out on Apple 
> silicon Mac, which could show high PC performance, surpassing cluster 
> performance for not too large systems.
> 
> Thank you and best regards,
> Yichen
> 
> -- 
> Yichen Zhang
> Department of Physics and Astronomy
> Rice University
> 6100 Main St., Houston, TX 77005-1892
> Email: zycforphysics at gmail.com <mailto:zycforphysics at gmail.com>
> 
> _______________________________________________
> 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

-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------