Re: [Wien] xxmr2d:out of memory / estimate memory consumption

ot;Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Tue, Jul 4, 2023, 10:02 Ilias, Miroslav mailto:m.il...@gsi.de>> wrote: Greetings, I have the big system of https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.a

Re: [Wien] WARNING elpa_setup during lapw1_mpi

aurence Marks (Laurie) Department of Materials Science and Engineering, Northwestern University www.numis.northwestern.edu<http://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 Tue, Ju

[Wien] xxmr2d:out of memory / estimate memory consumption

Greetings, I have the big system of https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22609.html . After fixing the proper openmpi compilation of wien2k I proceed further into the lapw1_mpi module. But here I got the error "xxmr2d:out of memory" for SBATCH parameters N=1,

Re: [Wien] WARNING elpa_setup during lapw1_mpi

Dear Professor Marks, concerning https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22621.html : I am trying to find out why is ELPA module complaining of missing MPI_THREAD_MULTIPLE . We have a debate on this https://git.gsi.de/SDEGroup/SIR/-/issues/85#note_55392 If you

[Wien] WARNING elpa_setup during lapw1_mpi

Hello, with parallel wien2k - here lapw1 - I am getting the warning below. At that machine, we are using spack modules,

[Wien] 323 atoms, no symmetry ... is it doable ?

Greetings, I was trying to kick on at least 1 SCF iteration within the limit of 8 hours, but now way. The system of 323 atoms was precisely prepared using w2web, I set up 32 threads with omp_global=4, but no way. Calculation remains in parallel lapw1, than got killed. I guess WIen2k can not

Re: [Wien] ** testerror: Error in Parallel LAPW

Dear all, ad: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22588.html " In order to use multiple nodes, you need to be able to do passwordless ssh to the allocated nodes (or any other command substituting ssh). " According to our cluster admin, one can use (maybe) 'srun' to

Re: [Wien] ** testerror: Error in Parallel LAPW

Dear Professor Blaha, thanks, I used PATH variable extension instead of linking; it crashed with the message "Host key verification failed. " Here the content of file /lustre/ukt/milias/scratch/Wien2k_23.2_job.main.N1.n4.jid3009460/LvO2onQg/.machines: 1:lxbk1177 1:lxbk1177 1:lxbk1177

[Wien] ** testerror: Error in Parallel LAPW

Hello, I am able to run serial SCF via SLURM https://github.com/miroi/open-collection/blob/master/theoretical_chemistry/software/wien2k/runs/LvO2_on_small_quartz/wien2k/LvO2onQg/virgo_slurm_wien2kgnupar_fromdstart.01 but when trying parallel

[Wien] STOP SPHBES - Error

Dear Wien2k experts, the SCF lapw1 step gives me error "STOP SPHBES - Error" for my system - small Quartz slab with LvO2 on top of it. No symmetry, z lattice coordinate is the z-vacuum distance. Bottom Si atoms are H-passivated. The corresponding output file, LvO2onQg.output1 , shows this

[Wien] compilation of Wien2k with GNU OpenMPI, but with MKL library ?

Ad: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22466.html Dear Professor Blaha, thanks for your answer. So to get Wien2k compiled with intel compilers, one needs FFTW3 and ELPA compiled with Intel compilers. Now the question is : if I use OpenMPI with FFTW3 and ELPA

Re: [Wien] FFTW compiling

Hello, ad: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18799.html I have CentOS 7, but the elpa rpm packages do not contain the libfftw3_mpi.a file, only /usr/lib64/libfftw3_threads.a Can the libfftw3_threads.a file be instead of libfftw3_mpi.a ? Miro PS: List of

[Wien] dispersion correction for superheavy elements in Wien2k ?

Greetings, I am wondering how to include dispersion corrections for superheavy elements (up to Z=120) with Wien2k, either via dft-d3, or dft-d3 or the nlvdw module (based on http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ) ? Best, Miro ___

Re: [Wien] relinking the code, keeping compiled object files

Dear Sirs, thanks for your kind rerply. Indeed the $(MKLROOT) fixed the problem. Ad: "You don't need to specify the full path of a library when you have MKLROOT defined. " Wien2k offers the default R_LIB (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core I specified, based on

Re: [Wien] relinking the code, keeping compiled object files

Well, this happens on several machines, The MKL libraries are properly set: $MKLROOT/lib/intel64/libmkl_blas95_lp64.a $MKLROOT/lib/intel64/libmkl_lapack95_lp64.a -L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -liomp5

[Wien] how to completely erase w2web setting ?

Hello, during the installation of w2web I hurt password generation, and I would like to repeat the whole w2web installation again. I completely deleted the /home/milias/.w2web directory, restarted w2web, but got message that the port is still in use : Trying to start

Re: [Wien] relinking the code, keeping compiled object files

directory for the compilation log and more info on any compilation problem. Press RETURN to continue -- ____ From: Ilias Miroslav, doc. RNDr., PhD. Sent: Sunday, May 28, 2023 17:57 To: wien@zeus.theochem.tuwien.ac.at Subject: relinking the code, keeping compiled object fi

[Wien] relinking the code, keeping compiled object files

Hello, after lenghty compilation of Wien2k the linking step crashed. It there a quick way just to fix the linking command and relink the code for getting final executables ? Wien2k setup offers only recompilation of the whole bunch, without checking if files were previously compiled. Best,

Re: [Wien] parallel instalation of Wien2k: elpa, fftw

Dear all, after a year, I am returning to this thread, because I highly need optimized wien2k, capable of treating very large systems. a) For parallel installation, is IntelMPI better than an OpenMPI built with Intel ? b) Is ELPA needed for fast parallel Wien2K ? There is already MKL. c)

[Wien] parallel instalation of Wien2k: elpa, fftw

Hello, to profit from parallelization, one has to install ELPA and the parallel version fftw library. For fftw library I used ./configure --enable-mpi, but Wien2k installator says "!!! WARNING: No MPI version of the FFTW library found!" But my installed fftw-3.3.8/lib contains also

[Wien] ssh command in Wien2k scripts

Hello, I have similar problem as decribed here https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19049.html . ssh vsli2 'echo $WIENROOT' The ssh connection does not preserve the WIENROOT envirovariable. IT admin does not want the variable ""PermitUserEnvironment" in

Re: [Wien] dstart.error

Ad: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20439.html Dear Professor Blaha, thanks for your answer. I took this Quartz structure from the work of Pershina, https://pubs.rsc.org/en/content/articlepdf/2016/cp/c6cp02253g , where the 4x4 supercell is the best choice for

Re: [Wien] running wien2k as pure scripts

Hello, here it is: #!/bin/bash # # 'Simplest' bash script driven run of the Wien2k TiC test case. # # Thanks to hints and tips from Wien2k community # # Written by Miro Ilias, www.GSI.de, Darmstadt, Germany at the end of July 2020. # Free for use. # export

[Wien] running wien2k as pure scripts

Hello, I appreciate the web interface for wien2k. However, I would like to use pure online commands, without manually entering any data into web interface. I tried this sequence of commands below (extracted from web interface with the TiC example), but without success. inp=TiC.struct