To run the SPR-KKR software use:

$ qsub program_script input_file_name

For example, to run kkrscf  with the input file Cu_SCF.inp on 16 cpus:

$ qsub /apps/bin/kkrscf_16.job Cu_SCF

Similar script are available for 8 and 4 cpus.


For the shared memory version on 1 cpu run:

$ qsub /apps/bin/kkrscf.job Cu_SCF


To use the shared memory version you need to add in your .bashrc :

export PATH=$PATH:/usr/mpi/gcc/openmpi-1.6/lib:

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/mpi/gcc/openmpi-1.6/lib: