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CP2K
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      • CP2K Benchmark - H2O-512 Scaling on the Cloud
      • Execution Times Comparison
      • Cost vs Time
  1. The Inductiva Guide to CP2K ⚛️
  2. Benchmarks
  3. CP2K Benchmark - H2O-512 Scaling on the Cloud
  4. Execution Times Comparison

Execution Times Comparison

This plot shows how the total runtime of the simulation varies across different configurations.

You can finally simulate as much as you wish you could, not just as much as you can.

CP2K Benchmark - H2O-512 Scaling on the Cloud

This benchmark evaluates the performance of the CP2K simulator by running an ab-initio molecular dynamics (AIMD) simulation of liquid water. The test is based on the standard H2O-64 benchmark from CP2K but extended to H2O-512 (512 water molecules, 1536 atoms, 4096 electrons) to better leverage cloud scalability.

Cost vs Time

This plot compares the execution cost against the simulation runtime, helping identify the sweet spot between speed and cost efficiency.

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