slurm-configurable.pwtk

42-slurm-configurable

42-slurm-configurable

DESCRIPTION

This example illustrates configurable PWTK support for the Slurm job scheduler.

For the other supported job schedulers, the usage is analogous, just replace SLURM & slurm strings with one of LSF & lsf, PBS & pbs, or LL & ll.

In PWTK, the batch shell script consists of four parts:

    profile   (always exists, set by slurm_profile)
     |
    head      (optional, set by slurm_head)
     |
    pwtk      (always exists, set internally by PWTK; here the PWTK script is executed)
     |
    tail      (optional, set by slurm_tail)

and below we show how to set/configure them.

EXAMPLE SOURCE FILE

slurm-configurable.pwtk

SOURCE

# Slurm profiles are typically defined in the ~/.pwtk/slurm.tcl
# configuration file, which makes them globally available to the
# user.
#
# A template of the slurm.tcl configuration file is avaiable in
# $PWTK/config/slurm.tcl
#
# To use Slurm, a user should defined at least the 'default' profile.
# Slurm profiles are defined with the ::pwtk::slurm_profile command
# (such profiles are typically defined by the user in ~/.pwtk/slurm.tcl
#  as to be avialable in any PWTK script).

slurm_profile default {
    #!/bin/sh
    #SBATCH --nodes=1
    #SBATCH --ntasks=8
    #SBATCH --time=6:00:00
} {
    # This is the PWTK specific profile associated with the default Slurm profile.
    # N.B. for --ntasks=8, a good default choice for ::pwtk::prefix is:
    
    prefix mpirun -np 8
}


# let's define a profile for quick test calculations with ::pwtk::slurm_profile
# (such profiles are typically defined by the user in ~/.pwtk/slurm.tcl
#  as to be avialable in any PWTK script)

slurm_profile small-n-fast {
    #!/bin/sh
    #SBATCH --nodes=1
    #SBATCH --ntasks=4
    #SBATCH --time=00:30:00    
} {
    prefix mpirun -np 4
}


# the head part of the batch shell script is defined with ::pwtk::slurm_head
# (this can be typically defined by the user in ~/.pwtk/slurm.tcl)

slurm_head {
    # N.B. this is a shell-script snippet
    # "head" is a typical place where to load modules (if needed)
    
    module load QuantumESPRESSO/7.1-foss-2022a; # EDIT THIS

    # let's print the SLURM enviromental variables
    env | grep SLURM_
}

# the tail part of the batch script is defined with ::pwtk::slurm_tail

slurm_tail {
    # N.B. this is a shell script snippet
    echo "I am done. Please check the results of calculations."
}


# a given user-defined Slurm profile can be utilized via the
# ::pwtk::SLURM command; the usage is: SLURM profileName script.pwtk

SLURM small-n-fast scanpar-Si.pwtk

# N.B. if the profileName is omitted, the "default" profile is used, i.e.:
#
#    SLURM script.pwtk
#
# is equivalent to
#
#    SLURM default script.pwtk


# the ::pwtk::SLURM command is configurable, i.e., Slurm (sbatch)
# options can be specified on the SLURM command line

SLURM small-n-fast -t 00:10:00 --ntasks=2 {
    prefix mpirun -np 2
    import eos-Si.pwtk
}

REMARK

From the above examples, it can be deduced that the full syntax of the SLURM command is:

   SLURM ?profileName?  ?OPTIONS? script.pwtk

   SLURM ?profileName?  ?OPTIONS? { import script.pwtk; # PWTK script code here }

BEWARE

While the OPTIONS on the SLURM command-line are specified with the Slurm syntax (e.g. --ntasks=2), Tcl uses a different quoting than shell. Hence, if an option value includes a space or square brackets, it should be specified as:

    {--nodelist=wn1, wn2, wn3, wn4}

    {--nodelist=wn[1-4]}

TABLE OF CONTENTS

42-slurm-configurable