options.yml

# The executable that you wish to run
executable: cp2k.popt
# The input file, if required, for the program
input_file: input.inp
#########################################################################
# N.B. The keys below are followed by | which indicates to the          #
# parser that the corresponding values are to be stored as they are     # 
# provided and shall not be split or operated upon.                     #
# #######################################################################
# The mpiexec command on your machine along with an environment
# variable (resource management dependent) that sets the number of cores.
mpiexec: |
    mpirun -np $LOADL_TOTAL_TASKS
# This directs the script to run the sumission commands through ssh 
use_ssh: |
    ssh user@server 
# The preamble corresponds to commands that might be specific to the 
# machine. These lines will be preceeded by an # in the final script.
preamble: |
    @ job_type         = mpich
    @ environment      = COPY_ALL
    @ queue
# The modules to load
modules: |
    purge
    intel-env
    intelmpi
# Any extra commands you might with to include
extras: |
    unset LD_PRELOAD
# Any variables that you might wish to export 
exports: |
    PYTHONPATH=/home/user/Source/code:$PYTHONPATH
    PATH=/home/user/Source/cp2k-3.0_modif/exe/Linux-x86-64-intel:$PATH