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Further Optimization and Speedup #55

Merged
merged 2 commits into from
Oct 13, 2024
Merged

Further Optimization and Speedup #55

merged 2 commits into from
Oct 13, 2024

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Zhaoli2042
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  1. Further Optimized Ewald Summation Initialization, speed is increased by 10-20% for simulations
    • Examples:
      • CO2-MFI: 9.7 → 8.3 seconds
      • Bae-Mixture: 108.8 → 97.2 seconds
      • NU-2000: 17.20 → 7.97 seconds
      • NPTMC: 223.73 → 180.81 seconds
      • NVT-Gibbs (100 + 100 cycles): 35.3 → 31.82 seconds
  2. Small update for Compilation file: NVC_COMPILE
    • added echoes

@Zhaoli2042
Further Optimization and Speedup
2afac95 
1. Further Optimized Ewald Summation Initialization, speed is increased by 10-20% for simulations
   * Examples:
     * CO2-MFI: 9.7 → 8.3 seconds
     * Bae-Mixture: 108.8 → 97.2 seconds
     * NU-2000: 17.20 → 7.97 seconds
     * NPTMC: 223.73 → 180.81 seconds
     * NVT-Gibbs (100 + 100 cycles): 35.3 → 31.82 seconds
2. Small update for Compilation file: NVC_COMPILE
   * added echoes
@Zhaoli2042
Merge branch 'main' of https://github.com/Zhaoli2042/gRASPA_fork
33ca1c2
@Zhaoli2042 Zhaoli2042 merged commit d115f5c into snurr-group:main Oct 13, 2024
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@Zhaoli2042