[molpro-user] parallel task control

[Mintz, Benjamin J.]

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