CP2K Docker

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-*