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: