[molpro-user] parallel task control

[Andy May]

Benjamin,

I don't think 18/4:1 is enough information, this just lets Molpro know
how many processes to start, but you need to let mpirun know where the
processes should actually run. Normally this is done through a hostfile
of some kind.

Best wishes,

Andy

On 21/01/11 17:22, Mintz, Benjamin J. wrote:
> To Users,
> 
> I am trying run a parallel (mppx) job, and I want to specify the number of tasks per node.  The manual says to use -n tasks/tasks_per_node:smp_threads, but this doesn't seem to work.  I am using openmpi.  When I do molprox -v -n 18/4:1 test.com, I get the following in my stdout.  
> 
> # PARALLEL mode
> nodelist=18/4:1
> first   =18 
> second  =4 
> third   =1
> .
> .
> export MP_NODES='0'
> export MP_PROCS='18'
>         MP_TASKS_PER_NODE=''
> export MOLPRO_NOARG='1'
> export MOLPRO_OPTIONS=' -v c5h5-caspt3-2-2a2.com'
> export MOLPRO_OPTIONS_FILE='/scratch/bmintz/114934/molpro_options.5703'
> export MPI_MAX_CLUSTER_SIZE='4'
>         PROCGRP=''
> export RT_GRQ='ON'
> export TMPDIR='/scratch/bmintz/114934'
> export XLSMPOPTS='parthds=1'
> /cerebro/home/software/openmpi/intel/bin/mpirun -np 18 /cerebro/home/software/molpro-mppx/ga/bin/molprox_2010_1_Linux_x86_64_i8.exe  -v c5h5-caspt3-2-2a2.com
> 
> 
> It looks like the molpro script picks up all of my arguments (i.e. 18/4:1), and sets MP_PROCS to 18 but MP_TASKS_PER_NODE is not set.  Instead, the MPI_MAX_CLUSTER_SIZE is set to my value for tasks_per_node.  Finally, the job is executed with mpirun -np 18.  I looked in the mpirun manual, and it says that I have to specify -npernode to set the number of tasks per node.  I know that I can modify LAUNCHER in my CONFIG file.  Currently it is
> 
> LAUNCHER=/cerebro/home/software/openmpi/intel/bin/mpirun -np %n %x
> 
> I could add -npernode, but I am not sure what to add after -npernode.  Is there a % option to include similar to %n for the number of tasks?  I included my CONFIG and molpro script files for reference.  Any advice would be appreciated.
> 
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> 
> Thanks,
> Benjamin J. Mintz
> Research Associate, Postdoctoral
> Oak Ridge Leadership Computing Facility (OLCF)
> Oak Ridge National Laboratory
> Phone: (865) 574-6639
> Email: mintzbj at ornl.gov
> Gmail: bm0037 at gmail.com
> 
> 
> 
> 
> 
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