Christian Venturella

icon indicating a website link https://venturellac.github.io/

icon company Yale University PhD icon location New Haven, CT icon location PhD student developing computational methods for chemistry and materials science.

Results 3 comments of Christian Venturella

GFN-FF timing information, optimization for MD

Thank you for your reply - this is a helpful start. My system is reporting high CPU utilization, similar to yours ~80%, but the time to evaluate the GFNFF whole...

GFN-FF timing information, optimization for MD

Ok this is good to know. I guess I should use 4 or fewer cores for my workload. If it helps for benchmarking/knowledge purposes here are are some detailed timings...

GFN-FF timing information, optimization for MD

Good to know, I also notice that the SHAKE algorithm dominates the memory usage. shake=2 (all bonds) segfaults on 32GB memory, shake=1 or 0 are fine it seems, even on...