As Peter said, try running on just 4 cores. There are some things that can
go wrong if you use many mpi for small problems.
Beyond that, please execute "ulimit -a" at a terminal. It is also good to
run it remotely in a job. I want to find out whether you have no rights to
set limits but they are
Try to run the lapw0_mpi on 4 cores only.
Am 3/23/22 um 11:48 schrieb venky ch:
Dear Prof. Marks and Prof. Blaha,
Thanks for your quick responses. The answers are as follows,
a) Is this a supercomputer, a lab cluster or your cluster?
Ans: It is a supercomputer
b) Did you set it up or did
Dear Prof. Marks and Prof. Blaha,
Thanks for your quick responses. The answers are as follows,
a) Is this a supercomputer, a lab cluster or your cluster?
Ans: It is a supercomputer
b) Did you set it up or did someone else?
Ans: I haven't set up these ulimits.
c) Do you have root/su rights?
What case is it, that you run it on 32 cores ? How many atoms ??
Remember: more cores does not always mean faster, in fact it could
also mean crash or MUCH slower
Please read the parallelization section of the UG.
Am 23.03.2022 um 09:31 schrieb venky ch:
Dear Wien2k users,
I
There are many things wrong, but let's start with the critical one --
ulimit.
a) Is this a supercomputer, a lab cluster or your cluster?
b) Did you set it up or did someone else?
c) Do you have root/su rights?
Someone has set limits in such a way that it is interfering with the
calculations. It
Definitely, it has nothing to do with MPI_REMOTE.
apparently, your ssh setup does not transfer the "environment".
There are 2 solutions:
If you want to run k-parallel only on one node, simply put
USE_REMOTE=0 in parallel_options. However, with this you are not able
to use more nodes in one
As before, command not found is a PATH problem, nothing to do with Wien2k.
Why do you want many versions? One version can run many jobs in parallel.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
Dear all WIEN2k users,
>The recommended option for mpi version 2 (all modern mpis) is to set
MPI_REMOTE to zero. The mpirun command will be issued on the original
node, but the lapw1_mpi executables will run as given in .machines.
>This should solve your problem.
Now mpi and k-point parallel
Dear all Wien2k users,
It is a pleasure to report that at last my problem is solved.
Here, I would like to express my gratitude to Peter Blaha, Laurence Marks,
Gavin Abo and Fecher Gerhard for all their very nice and valuable comments
and helpful links.
Sincerely yours,
Leila
On Sat, May 29,
Confusius say "teach a woman to fish..."
Please read the pages I sent, and search for other ones.
---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu
On Sat, May 29, 2021, 09:37
The difference beteen lapw0para and lapw1para is that
lapw0para always executes mpirun on the original node, lapw1para maybe not.
The behavior of lapw1para depends on MPI_REMOTE (set in
WIEN2k_parallel_options in w2k21.1 (or parallel_options earlier).
With MPI_REMOTE=1 it will first issue a
As we have told you before, mpirun is a command on your system, it is not
part of Wien2k. Your problem is because you have something wrong in what is
defined (probably) for your PATH variable, and/or how this is exported --
my guess.
I suggest you read
As Laurence Marks mentioned, looking into all files you proposed, would
cost a couple of hours. You have to check these files yourself and solve
the problem or at least extract the most important information.
A few remarks:
> You need to link with the blacs library for openmpi.
I
You MUST read your files yourself FIRST, and use some logic.
The files for lapw0/lapw1 you include indicate that you used ifort/icc for
the non-parallel parts. However, the parallel parts uses mpif90 which on
your system points to gfortran. You need to use the parallel version of
ifort, which is
Dear all wien2k users,
Thankyou for your reply and guides.
> You need to link with the blacs library for openmpi.
I unsuccessfully recompiled wien2k by linking with the blacs library for
openmpias “mkl_blacs_openmpi_lp64” due to gfortran errors. The video of
this recompile is uploaded to a
Peter beat me to the response -- please do as he says and move stepwise
forward, posting single steps if they fail.
On Thu, May 6, 2021 at 10:38 AM Peter Blaha
wrote:
> Once the blacs problem has been fixed, the next step is to run lapw0 in
> sequential and parallel mode.
>
> Add:
>
> x lapw0
Once the blacs problem has been fixed, the next step is to run lapw0 in
sequential and parallel mode.
Add:
x lapw0 and check the case.output0 and case.scf0 files (copy them to
a different name) as well as the message from the queuing system.
add: mpirun -np 4 $WIENROOT/lapw0_mpi
One thing is clear:
lapw1_mpi cannot work.
You are linking with-lmkl_blacs_intelmpi_lp64
but you are using openmpi.
You need to link with the blacs library for openmpi.
It is mentioned in the usersguide.
Am 06.05.2021 um 15:09 schrieb leila mollabashi:
Dear all wien2k users,
>I
Dear all wien2k users,
>I suggest that you focus on the PATH first, using
I followed your suggestion. The script and results are in the
https://files.fm/u/m2qak574g. The compile.msg_lapw0 and compile.msg_lapw0
are in the https://files.fm/u/pvdn52zpw .
Sincerely yours,
Leila
On Wed, May 5,
I think we (collectively) may be confusing things by offering too much
advice!
Let's keep it simple, and focus on one thing at a time. The "mpirun not
found" has nothing to do with compilers. It is 100% due to your not having
the PATH variable set right. This is not fftw, but probably in the
Three additional comments:
1) If you are running the slurm.job script as Non-Interactive [1,2],
you might need a "source /etc/profile.d/ummodules.csh" line like that at
[3].
[1] https://slurm.schedmd.com/faq.html#sbatch_srun
[2]
For certain, "/opt/exp_soft/local/generic/openmpi/4.1.0_gcc620/bin/mpiexec
/home/users/mollabashi/codes/v21.1/run_lapw -p" is completely wrong. You do
not, repear do not use mpirun or mpiexec to start run_lapw. It has to be
started by simply "run_lapw -p ..." by itself.
I suggest that you create
cerely yours,
>
> Leila
>
> On Mon, May 3, 2021 at 12:42 AM Fecher, Gerhard <mailto:fec...@uni-mainz.de>> wrote:
> I guess that module does not work with tcsh
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] MPI error
Thank you.
On Mon, May 3, 2021, 3:04 AM Laurence Marks
mailto:laurence.ma...@gmail.com>> wrote:
You have to solve the "mpirun not found". That is due to your path/nfs/module
-- we do not know.
---
Prof La
ssuming that you used gcc
>>>>
>>>> Yes.
>>>>
>>>> >For certain you cannot run lapw2 without first running lapw1.
>>>>
>>>> Yes. You are right. When x lapw1 –p has not executed I have changed the
>>>> .machines file and
es?
>>>
>>> Yes and I also checked compile.msg in SRC_lapw1
>>>
>>> Sincerely yours,
>>>
>>> Leila
>>>
>>>
>>> On Mon, May 3, 2021 at 12:42 AM Fecher, Gerhard
>>> wrote:
>>>
>>>> I guess th
;
>> Sincerely yours,
>>
>> Leila
>>
>>
>> On Mon, May 3, 2021 at 12:42 AM Fecher, Gerhard
>> wrote:
>>
>>> I guess that module does not work with tcsh
>>>
>>> Ciao
>>> Gerhard
>>>
>>> DEEP THOUGHT in D. Adams; Hitchhikers Guide
>>
>> Dr. Gerhard H. Fecher
>> Institut of Physics
>> Johannes Gutenberg - University
>> 55099 Mainz
>>
>> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
>> Laure
t; is that you have never actually known what the question is."
>>
>>
>> Dr. Gerhard H. Fecher
>> Institut of Physics
>> Johannes Gutenberg - University
>> 55099 Mainz
>>
>&g
___
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
> Laurence Marks [laurence.ma...@gmail.com]
> Gesendet: Sonntag, 2. Mai 2021 21:32
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] MPI error
>
> Inlined response and questions
>
> O
H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence
Marks [laurence.ma...@gmail.com]
Gesendet: Sonntag, 2. Mai 2021 21:32
An: A Mailing list for WIEN2k users
Betreff:
Inlined response and questions
On Sun, May 2, 2021 at 2:19 PM leila mollabashi
wrote:
> Dear Prof. Peter Blaha and WIEN2k users,
>
> Now I have loaded the openmpi/4.1.0 and compiled Wine2k. The admin told me
> that I can use your script in >http://www.wien2k.at/reg_user/faq/slurm.job
>
Dear Prof. Peter Blaha and WIEN2k users,
Now I have loaded the openmpi/4.1.0 and compiled Wine2k. The admin told me
that I can use your script in >http://www.wien2k.at/reg_user/faq/slurm.job
. I added this lines to it too:
module load openmpi/4.1.0_gcc620
module load ifort
module load mkl
but
Dear Prof. Peter Blaha and WIEN2k users,
Now I have loaded the openmpi/4.1.0 and compiled Wine2k. The admin told me
that I can use your script in >http://www.wien2k.at/reg_user/faq/slurm.job
. I added this lines to it too:
module load openmpi/4.1.0_gcc620
module load ifort
module load mkl
but
Recompile with LI, since mpirun is supported (after loading the proper mpi).
PS: Ask them if -np and -machinefile is still possible to use. Otherwise
you cannot mix k-parallel and mpi parallel and for sure, for smaller
cases it is a severe limitation to have only ONE mpi job with many
Dear Prof. Peter Blaha and WIEN2k users,
Thank you for your assistances.
Here it is the admin reply:
- mpirun/mpiexec command is supported after loadin propper module ( I
suggest openmpi/4.1.0 with gcc 6.2.0 or icc )
- you have to describe needed resources (I suggest : --nodes and
It cannot initialize an mpi job, because it is missing the interface
software.
You need to ask the computing center / system administrators how one
executes a mpi job on this computer.
It could be, that "mpirun" is not supported on this machine. You may try
a wien2k installation with
Dear Prof. Peter Blaha and WIEN2k users,
Then by run x lapw1 –p:
starting parallel lapw1 at Tue Apr 13 21:04:15 CEST 2021
-> starting parallel LAPW1 jobs at Tue Apr 13 21:04:15 CEST 2021
running LAPW1 in parallel mode (using .machines)
2 number_of_parallel_jobs
[1] 14530
[e0467:14538]
Am 12.04.2021 um 20:00 schrieb leila mollabashi:
Dear Prof. Peter Blaha and WIEN2k users,
Thank you. Now my .machines file is:
lapw0:e0591:4
1:e0591:4
1:e0591:4
granularity:1
extrafine:1
I have installed WIEN2k in my user in the cluster. When I use this
script “srun --pty /bin/bash”
Dear Prof. Peter Blaha and WIEN2k users,
Thank you. Now my .machines file is:
lapw0:e0591:4
1:e0591:4
1:e0591:4
granularity:1
extrafine:1
I have installed WIEN2k in my user in the cluster. When I use this script “srun
--pty /bin/bash” then it goes to one node of the cluster, the “ls -als
Your script is still wrong.
The .machines file should show:
lapw0:e0150:4
not
lapw0:e0150
:4
Therefore it tries to execute lapw0 instead of lapw0_mpi.
---
Anyway, the first thing is to make the sequential wien2k running. You
claimed the WIENROOT is known in the batch job.
Please do:
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