[Wien] MPI execution without any SSH access?

[Laurence Marks]

This is not so easy, and also this is probably not the only issue you
have. A few key points:

1) The default mechanism to connect is ssh, as this is the most
common. It is setup when you run configure, but can be changed later.
The expectation if you use ssh is that keyless login is setup (e.g.
http://www.linuxproblem.org/art_9.html). Sometimes ssh is considered
to be a security issue by admins, which can lead to many issues. Other
commands such as rsh can be used -- but I have no idea if this will
work on your system.

2) There is a subsidary file "parallel_options" in $WIENROOT which can
be used to override this (and other) parallel options.

3) Many large cluster admins believe that users will just want to run
a single mpi job. Wien2k is much smarter than this, and exploits both
mpi and k-point parallelization, useful as k-point parallelization is
essentially 100% efficient (which mpi is not). You are going to have
to read carefully the documentation on how your particular system is
configured, and pay attention to any local customization.

4) Unfortunately mpi host formats vary with different systems, so you
will need to do some work to find out what you have and edit as needed
parallel_options. Peter has some scripts in the examples page,
although I think the unsupported set of utilities SRC_mpiutil are
better. They support a prior version of SGE, although your version may
be different.

There are two "red flags" in your output which you will need to understand:

a) "PSI: Found batch system of GridEngine flavour. Ignoring any choices of
nodes or hosts." You will need to know what the system is doing in
terms of nodes/hosts.

b) "setrlimit(): WARNING: Cannot raise stack limit, continuing:
Invalid argument". This may be as simple as some format change being
needed in W2kutils.c but could be a more serious issue. What compiler
did you use?

On Tue, Aug 30, 2016 at 8:22 AM, Jan Oliver Oelerich
<jan.oliver.oelerich at physik.uni-marburg.de> wrote:
> Dear Wien2k users,
>
> I am trying to set up Wien2k on a (mid-size) computation cluster running
> an SGE queueing system. Now, I am a bit confused as to how Wien2k spawns
> processes for MPI execution. I am used to the scheme, where mpirun takes
> care of spawning its processes across the nodes assigned to the job and
> automatically handles communication. In the Wien2k documentation,
> however, it sounds as if the master process connects via SSH (or
> similar) to the other nodes and starts something.
>
> I think I managed to compile and link everything correctly, but I am
> unable to run fine-grained parallel jobs. In the stderr (see below) I
> find, among other stuff I can't make any sense of, the following lines:
> "Host key verification failed.", which sounds like some SSH is failing.
>
> Could you help me understand how MPI parallelization is handled in
> Wien2k and how I could debug my calls? Is SSH really necessary?
>
> Best regards and thank you,
> Jan Oliver Oelerich
>
>
> =================== stderr =========================
>
> PairHess - Error. Check file pairhess.error.
> 0.003u 0.026s 0:00.51 3.9%      0+0k 123208+48io 8pf+0w
> cp: cannot stat `.minpair': No such file or directory
> cp: cannot stat `.minpair': No such file or directory
> PSI: Found batch system of GridEngine flavour. Ignoring any choices of
> nodes or hosts.
>   LAPW0 END
> 0.023u 0.042s 0:04.54 1.3%      0+0k 200+88io 1pf+0w
> [1]  + 15021 Running                       ( ( $remote $machine[$p] "cd
> $PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm
> -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop )
> bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop
>  >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr <STDIN>" )
> [1]  + 15021 Running                       ( ( $remote $machine[$p] "cd
> $PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm
> -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop )
> bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop
>  >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr <STDIN>" )
> [2]  - 15039 Running                       ( ( $remote $machine[$p] "cd
> $PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm
> -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop )
> bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop
>  >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr <STDIN>" )
> [1]  + 15021 Running                       ( ( $remote $machine[$p] "cd
> $PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm
> -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop )
> bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop
>  >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr <STDIN>" )
> [2]  - 15039 Running                       ( ( $remote $machine[$p] "cd
> $PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm
> -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop )
> bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop
>  >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr <STDIN>" )
> [3]    15067 Running                       ( ( $remote $machine[$p] "cd
> $PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm
> -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop )
> bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop
>  >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr <STDIN>" )
> Host key verification failed.
> Host key verification failed.
> [2]  - Done                          ( ( $remote $machine[$p] "cd
> $PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm
> -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop )
> bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop
>  >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr <STDIN>" )
> [1]  - Done                          ( ( $remote $machine[$p] "cd
> $PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm
> -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop )
> bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop
>  >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr <STDIN>" )
> Host key verification failed.
> [3]  + 15067 Running                       ( ( $remote $machine[$p] "cd
> $PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm
> -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop )
> bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop
>  >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr <STDIN>" )
> [4]  + 15090 Running                       ( ( $remote $machine[$p] "cd
> $PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm
> -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop )
> bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop
>  >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr <STDIN>" )
> [3]    Done                          ( ( $remote $machine[$p] "cd
> $PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm
> -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop )
> bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop
>  >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr <STDIN>" )
> Host key verification failed.
> [4]  + Done                          ( ( $remote $machine[$p] "cd
> $PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm
> -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop )
> bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop
>  >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr <STDIN>" )
> GaAs-Jan.scf1_1: No such file or directory.
> 0.132u 0.501s 0:02.52 25.0%     0+0k 1304+1048io 7pf+0w
> grep: *scf1*: No such file or directory
> setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument
> FERMI - Error
> cp: cannot stat `.in.tmp': No such file or directory
> 0.047u 0.086s 0:00.19 63.1%     0+0k 4488+200io 1pf+0w
>
>
> --
> Dr. Jan Oliver Oelerich
> Faculty of Physics and Material Sciences Center
> Philipps-Universität Marburg
>
> Addr.: Room 02D35, Hans-Meerwein-Straße 6, 35032 Marburg, Germany
> Phone: +49 6421 2822260
> Mail : jan.oliver.oelerich at physik.uni-marburg.de
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-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A