Guide for CP2K Application

Select CP2K Docker Application.

Navigate to the Application Configuration screen.

For MI250 Queue

Copy the following code block in the Run Script text box to run H2O-DFT-LS-NREPS2 benchmark on an 8-GPU compute node.

CPU_COUNT=96; RANKS=12; GPU_TYPE=MI250;
benchmark H2O-DFT-LS-NREPS2 --arch VEGA90A --gpu-type $GPU_TYPE --rank-stride 8 --omp-thread-count 8 --ranks $RANKS --gpu-count 8 --cpu-count $CPU_COUNT --output /home/aac/H2O-DFT-LS-NREP2-8GPU
Copy the following code block in the Run Script text box to run 32-H2O-RPA benchmark on an 8-GPU compute node.

CPU_COUNT=96; RANKS=12; GPU_TYPE=MI250;
benchmark 32-H2O-RPA --arch VEGA90A --gpu-type $GPU_TYPE --rank-stride 8 --omp-thread-count 8 --ranks $RANKS --gpu-count 8 --cpu-count $CPU_COUNT --output /home/aac/32-H2O-RPA-8GPU

For MI210 Queue

Copy the following code block in the Run Script text box to run H2O-DFT-LS-NREPS2 benchmark on an 8-GPU compute node.

CPU_COUNT=128; RANKS=16; GPU_TYPE=MI210;
benchmark H2O-DFT-LS-NREPS2 --arch VEGA90A --gpu-type $GPU_TYPE --rank-stride 8 --omp-thread-count 8 --ranks $RANKS --gpu-count 8 --cpu-count $CPU_COUNT --output /home/aac/H2O-DFT-LS-NREP2-8GPU
Copy the following code block in the Run Script text box to run 32-H2O-RPA benchmark on an 8-GPU compute node.

CPU_COUNT=128; RANKS=16; GPU_TYPE=MI210;
benchmark 32-H2O-RPA --arch VEGA90A --gpu-type $GPU_TYPE --rank-stride 8 --omp-thread-count 8 --ranks $RANKS --gpu-count 8 --cpu-count $CPU_COUNT --output /home/aac/32-H2O-RPA-8GPU

How to Extract the Figure of Merit (FOM)

The output files from the CP2K benchmark run can be found under /home/aac To find the FOM for H2O-DFT-LS-NREPS2 benchmark:

grep "CP2K " /home/aac/H2O-DFT-LS-NREP2-*

Here’s an example output that shows 10.940 as the FOM.

CP2K 1 1.0 0.012 0.029 10.940 10.940

To find the FOM for 32-H2O-RPA sub-benchmark:

grep -E 'Input.*H2O.*inp|CP2K ' /home/aac/32-H2O-RPA-*