buupq / gamess_ri-mp2_miniapp Goto Github PK

 This contains a minikernel for the RI-MP2 OpenMP
 Fortran code by Buu Pham.
 Updated by JaeHyuk Kwack.

 An input file is ben_kernel.inp

 1. Submit an interactive job:
    $ bsub -W 1:00 -nnodes 1 -P gen129 -Is $SHELL

 2. Compile the files
    $ make 

 3. Use jsun to run each simple example:
    $ jsrun -n 1 -a 1 -c 1 -g 1 ./test

       -n is the nubmer of resource sets,
       -a is the number of MPI ranks,
       -c is the number of physical cores,
       -g is the number of GPUs

    $ jsrun -n 1 -a 1 -c 1 -g 1 nvprof ./test

     etc.