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 k-parallel job.
configure your own config files for ssh/sshd in .ssh/config (and I
believe .sshd/config)
You can direct ssh to send your environment and the sshd to accept it.
The default behavior is configured by the sysadmin in
/etc/ssh/ssh_config and sshd_config. These files you cannot change, but
you can override these settings.
Most likely, you need a SendEnv PATH and AcceptEnv PATH in the 2
files, maybe some more variables.
See man ssh_config and man sshd_config
Am 19.06.2021 um 12:59 schrieb leila mollabashi:
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 simultaneously run but k-point parallel
without mpi does not work using interactive mode or in interactive mode
by “set mpijob=1” in submit.sh script. For example, with the following
.machines file:
1:e2236
1:e2236
1:e2236
1:e2236
the following error appeared:
bash: lapw1: command not found
My question is whether I can use two different installations of wien2k
for performing two different calculations at the same time?
Sincerely yours,
Leila
On Sat, May 29, 2021 at 7:07 PM Peter Blaha
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> wrote:
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 ssh nodename and there it
does
the mpirun. This does not work with your settings (probably because you
do not load the modules in your .bashrc (or .cshrc), but only in your
slurm-job and your system does not transfer the environment with ssh.
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.
Am 29.05.2021 um 08:39 schrieb leila mollabashi:
> Dear all wien2k users,
> Following the previous comment referring me to the admin, I
contacted
> the cluster admin. By the comment of the admin, I recompiled Wien2k
> successfully using the cluster modules.
>>Once the blacs problem has been fixed,
> For example, is the following correct?
> libmkl_blacs_openmpi_lp64.so =>
>
/opt/exp_soft/local/generic/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so
> (0x00002b21efe03000)
>>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. ...
> The “x lapw0” and “mpirun -np 4 $WIENROOT/lapw0_mpi lapw0.def” are
> interactively executed correctly.
> The “x lapw0 -p” is also correctly executed using the following
> “.machines” file:
> lapw0:e0017:4
>>The same thing could be made with lapw1
> The “x lapw1” and “mpirun -np 4 $WIENROOT/lapw1_mpi lapw1.def”
are also
> correctly executed interactively with no problem. But “x lapw1
-p” stops
> when I use the following “.machines” file:
> 1:e0017:2
> 1:e0017:2
> bash: mpirun: command not found
> The output files are gathered into https://files.fm/u/7cssehdck
<https://files.fm/u/7cssehdck>
> <https://files.fm/u/7cssehdck <https://files.fm/u/7cssehdck>>.
> Would you, please, help me to fix the parallel problem too?
> Sincerely yours,
> Leila
>
>
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--
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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