[Pw_forum] How to run pwscf using mpirun in my home directory?

Axel Kohlmeyer axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Mon Nov 1 10:54:17 CET 2004

On Mon, 1 Nov 2004, Adrain Zhou wrote:

AZ> Dear all,

AZ> Since LAM-7.0.3 is installed in our cluster, but it doesn't support
AZ> MPI_REAL8. I have installed LAM7.06 in my home directory. I can
AZ> compile pwscf and running it at front end successfully. Is there a way
AZ> to start my calculation from the mpirun(7.06) in my home directory?  
AZ> How to set the lamhost file?

to the best of my knowledge there is no difference between lam-7.0.6 
and lam-7.0.2 with respect to the MPI_REAL8 data type. both don't
have them per se, but if you add -D__LAM to the preprocessor flags 
when compiling espresso/pwscf it will be worked around.

as for starting from your home directory: yes it works, i've been doing
it a lot of times. as for how to do this in detail depends very much on
the specifics of your cluster, so i can only give a few general hints.
please remember: an answer can only be as good as the question.

- i assume you want to submit a job from a batch system, so you have
  to write a small shell script for running the job.

- at the beginning of the script you have to reset the PATH, that 
  you lam installation will be before the system installation.

- you assemble the list of hosts, that is assigned to your job and 
  put them in a file (e.g. myhosts), one hostname per line. 
  if you have smp nodes then you can list each host name multiple 
  times, if you are supposed to use multiple cpus. 

- now you run 'lamboot myhosts' you may need to give additional flags
  or set environment variables. see the lamboot manpage for details.

- ... and then run the job, e.g. with:
 mpirun C  $HOME/espresso/bin/pw-mpi.x -npool 2 -in myjob.in > myjob.out

- if you don't have a batch system, just put the host names into the
  hostfile that you are supposed to use.
- if you use the PBS batch system, you can just do 'lamboot', as lam-7.x
  will recognize that it is started under PBS and will query PBS for
  the assigned hosts and even use the PBS facilities to initialize
  the lamd processes on the remote machines.


AZ> Many thanks!
AZ> Regards,
AZ> Adrain  
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Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
If you make something idiot-proof, the universe creates a better idiot.

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