QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on December 18, 2015, 09:55

Title: MPI job manager
Post by: ams_nanolab on December 18, 2015, 09:55

Will the settings in the attached screenshot be equivalent to  command line "mpiexec -n 2 ... " for running simulations?

In my system mpiexec -n 2 runs perfectly but with this job manager simulations do not run, the log is also empty.

Title: Re: MPI job manager
Post by: Jess Wellendorff on December 21, 2015, 10:27

Should work if you disable MKL_DYNAMIC.

Title: Re: MPI job manager
Post by: Anders Blom on December 21, 2015, 10:37

Actually, MKL_DYNAMIC only influences performance, not whether it runs or not. Maybe you need to give the full PATH to mpiexec?

Title: Re: MPI job manager
Post by: ams_nanolab on December 23, 2015, 07:00

okk will try that

Title: Re: MPI job manager
Post by: ams_nanolab on January 8, 2016, 08:49

Still not working.
I type
 ~] which mpiexec
I get /usr/bin/mpiexec
So my path is /usr/bin/mpiexec i think.

I created a machine with the settings as attached.

Still job doesn't run (it doesn't show fail either and log file is empty) and no nc file is created. What could be wrong  ??? ???

I am having to use command line to run mpi process.

Title: Re: MPI job manager
Post by: ams_nanolab on January 8, 2016, 08:59

I am using CentOS 6.6 (64 bit).

Title: Re: MPI job manager
Post by: Jess Wellendorff on January 14, 2016, 10:02

Are you using Open MPI?

Title: Re: MPI job manager
Post by: kanna on January 17, 2016, 08:45

I am comfortable using the commandline with mpiexec -n <threads>
Is there anything which reduces performance with this method ?

Title: Re: MPI job manager
Post by: Arun Dubey on January 18, 2016, 06:24

I have used job manager with parallel feature. The executable path is right but not complete. I am using
/usr/bin/mpiexec.hydra or (/usr/local/bin/mpiexec.hydra).

I think this should work on your PC also.

Title: Re: MPI job manager
Post by: Jess Wellendorff on January 18, 2016, 08:47

@kanna: There is nothing wrong with using mpiexec from the command line.

@arun: My mpiexec path is "/usr/local/bin/mpiexec", which works fine as long as is an Intel or MPICH mpi implementation. OpenMPI will not work with ATK, and I suspect this is the root cause of the issue at hand.

Title: Re: MPI job manager
Post by: Anders Blom on January 18, 2016, 10:19

In terms of performance: just remember to turn off threading (export MKL_NUM_THREADS=1) if you are using all (or many) cores on the same machine for MPI.

Title: Re: MPI job manager
Post by: kanna on January 18, 2016, 14:36

Thanks Dr.Anders

Title: Re: MPI job manager
Post by: ams_nanolab on January 22, 2016, 11:39

If Open MPI won't work with ATK, how is it running from the command line? I'm confused.  :o

Title: Re: MPI job manager
Post by: Anders Blom on January 22, 2016, 12:10

With MPICH2.

Title: Re: MPI job manager
Post by: ams_nanolab on January 22, 2016, 12:18

Okay, so if I do have MPICH2 in my system then there should be no problem in running mpi with the job manager GUI. But strangely that's not happening, it is not clear to me what is wrong?

Title: Re: MPI job manager
Post by: Anders Blom on January 22, 2016, 13:06

Nor to me. What is the error message? How does the job manager look when you say "it doesn't run"?

Title: Re: MPI job manager
Post by: Jess Wellendorff on January 25, 2016, 08:46

If you in Terminal execute "mpiexec --help", can you then see that it definitely is an MPICH executable, and not an OpenMPI one?

Title: Re: MPI job manager
Post by: Anders Blom on January 26, 2016, 10:53

OpenMPI vs MPICH2 is not relevant in terms of whether the Job Manager is able to launch the job or not.
Again, if you want to resolve this we need much more information, screen shots, etc. Start VNL from the terminal, not the desktop icon. Check the terminal for any output/error messages.

Title: Re: MPI job manager
Post by: Jess Wellendorff on January 27, 2016, 09:59

Would you be interested in remote support on this matter, i.e. having a QuantumWise support engineer remotely connect to your machine in order to check what the issue is?

Title: Re: MPI job manager
Post by: ams_nanolab on January 27, 2016, 10:24

Surely that would be good. Do tell me how to proceed.

Title: Re: MPI job manager
Post by: Jess Wellendorff on January 28, 2016, 15:59

You will need to use TeamViewer QuickSupport from http://www.teamviewer.com/en-us/download/windows/ (http://www.teamviewer.com/en-us/download/windows/). Note that you need the "QuickSupport" module, not the full program (which is what I will use on my side).

You will then receive an invitation to allow for support through a remote connection. Please send contact details to [email protected].

Title: Re: MPI job manager
Post by: ams_nanolab on April 21, 2016, 14:03

I use linux CentOS 6.6 on my system. Will remote work on that?

Title: Re: MPI job manager
Post by: ams_nanolab on April 21, 2016, 14:12

Ok i downloaded teamviewer. I will contact you with details for support.