The .machines file you show is for k-parallelization on the local host only.
Thus:
i) mpi is not used and all mpi settings are irrelevant for this.
ii) The k-point parallelization is stirred by the variable USE_REMOTE in
$WIENROOT/WIEN2k_parallel_options
If set to 0, you can run ONLY on your localhost. It will simply start N
lapw1 lapw1_n.def jobs in the background. Nothing else is needed.
If set to 1, you can run on the local host and on remote hosts, when you
meet the following requirements:
i) a common NFS file system, i.e. your data must be available under the
same path on all nodes.
ii) you need passwordless ssh (or what you have configured during
siteconfig), i.e. a command like ssh localhost hostname
must execute without any further input/confirmation (to all nodes you
specified)
This can be done using "keys", (see 5.5.1 in the UG).
I'd expect that when x lapw1 -p is hanging, you would see 4
ssh localhost ...
commands which are waiting forever using ps -ef|grep ssh
PS: WIEN2k_19 is outdated, I strongly recommend using 23.2. It has a
much better initialization and produces more efficient input files.
Am 15.11.2023 um 08:09 schrieb heungsi...@kangwon.ac.kr:
Dear Wien2k users,
I’ve recently encountered a strange situation in parallel execution of
Wien2k (version 19). Normally I run wien2k jobs using OpenMP and they
works without any trouble. But recently there has been a project that I
need to run wien2k using k-point parallelization, and I am having a
trouble that I couldn’t solve.
Issue:
* When running wien2k using k-point parallelization (with the -p
option in run_lapw and .machines file), the job suspends at the
lapw1 stage and does not produce any lapw1 output (such as
case.vector_* files) or error messages.
* Terminating the job and running the command “x lapw1 -p” reproduces
the symptom. Checking active processes in the compute node while the
“x lapw1 -p” command is on does now show any lapw1 jobs running,
except the signature of suspended lapw1para script.
* Removing the -p option and running in serial or using OpenMP
multithreads work totally OK.
Further info. on my system:
* Wien2k version: 19.1 (also unofficially tried with version 23, the
same problem persists)
* System: Ubuntu 20.04 LTS
* Compiler, math library: Intel oneapi 2023 version, with intel icc,
ifort, mpiifort, and MKL (lapack, blacs, scalapack).
* FFTW: FFTW3, compiled using intel compilers from source (ver. 3.3.8)
* MPI: Intel MPI included in the Intel oneapi package, and with
MPI_REMOTE = 0
o Tried both using / not using mpi parallelization. The same lapw1
suspension persists.
My .machines file looks like below (for a 4 core test job):
----
granularity:1
1:localhost
1:localhost
1:localhost
1:localhost
extrafine:1
----
I checked that, after running x lapw1 -p, a list of case.klist_* files
and lapw1_*.def files are created in the working directory (and also
“.machine* files). Running each of k-divided case using lapw1 (for
example, using commands like “lapw1 lapw1_1.def”) works fine and creates
case.vector_* files correctly. Strangely, actual "x lapw1 -p" (or
“lapw1para_lapw lapw1.def”) does not enter the lapw1-running stage and
suspends somewhere before that.
Because this suspension does not create any error or other messages, I
have no idea on how to solve this issue. Currently what I tried are as
follows:
* Recompiling wien2k without any mpi-related options (which means,
even with setting MPI_REMOTE to be 1)
* Tuning DELAY and SLEEPY in lapw1para
* Running the parallel job on a local storage (not on a NFS storage)
* As mentioned above, using newer wien2k version 23 (just as a test
purpose! I am not producing any scientific results with that)
* Removing fftw3. But this should not matter, because lapw1 does not
seem to use fftw
which all were not successful in rectifying the issue.
I tried searching the previous wien2k mailing list, I might missed, but
I couldn’t find any issue similar to mine. Any of your comments will be
highly appreciated!
Best regards,
Heung-Sik
---
*Heung-Sik Kim*
/Assistant Professor//
Department of Physics
Kangwon National University/
email: heungsi...@kangwon.ac.kr <mailto:heungsi...@kangwon.ac.kr>
https://sites.google.com/view/heungsikim/
<https://sites.google.com/view/heungsikim/>
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--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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