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
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
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, n=3
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 s
Hello,
with parallel wien2k - here lapw1 - I am getting the warning below. At that
machine, we are using spack modules,
https://github.com/miroi/open-collection/blob/master/theoretical_chemistry/software/wien2k/runs/LvO2_on_small_quartz/wien2k/LvO2onQg/lxir127_bash_wien2k_gnu_openmpi_openblas.0
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 d
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 a
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
1:lxbk11
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
https://github.com/miroi/open-collection/blob/master/th
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 wa
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 librar
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 all
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
___
Wi
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 th
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 -lpthre
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
/home/milias/Work/softwa
#10236: File not found:
'KLROOT/lib/intel64/libmkl_lapack95_lp64.a'
SRC_wplot/compile.msg:make: *** [wplot] Error 1
SRC_wplot/compile.msg:ifort: error #10236: File not found:
'KLROOT/lib/intel64/libmkl_blas95_lp64.a'
SRC_wplot/compile.msg:ifort: error #10236: File not found:
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, Mi
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) Pa
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 libfft
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 .sshd_confi
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 co
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 WIEN2k=/data.local1/milias/software/wie
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
instgen
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