Closed badisa closed 5 months ago
Re-ran the scan of batch sizes on an A10 rather than an A4000 and seeing slightly different timings. Less noisy since this isn't being run on my work machine.
@maxentile noticed inconsistency in the naming of a variable, renamed in https://github.com/proteneer/timemachine/pull/1283/commits/fc4c5f5d9f86bc4865ff147c9ad0836ff6ed867b
Sorry, was just saying I hadn't looked at it closely enough to provide substantive comments, only things that jumped out were superficial / naming-related such as this example.
A few other instances where the same value is referred to as both a weight
and a log_weight
:
(didn't spot any errors, but mixing log vs. not-log weights could get confusing in the future)
Sorry, was just saying I hadn't looked at it closely enough to provide substantive comments, only things that jumped out were superficial / naming-related such as this example.
A few other instances where the same value is referred to as both a
weight
and alog_weight
:(didn't spot any errors, but mixing log vs. not-log weights could get confusing in the future)
Fixed up in https://github.com/proteneer/timemachine/pull/1283/commits/638b242fc8c6ce8606f1e5f97844de5e48c48b4f
I ran 6 runs of the buckyball simulation (batch size of 250), three starting from 0 waters and three starting from 6 waters![image](https://github.com/proteneer/timemachine/assets/5840832/e5dc477a-f3f8-4a04-b566-7e733e49e15b)
Ran a batch size of 1 for 20k iterations with seed 2024 and got the same result as the batched version of 250 (based on logs).
The results seems similar to https://github.com/proteneer/timemachine/pull/1281#issuecomment-2023789699 though wouldn't say this is converged at 10k MC -> 10k MD for 20k iterations.
Using the buckyball system to benchmark the ideal value for the batch size
The error bars are the std deviation of 30 rounds of running the TIBDExchange mover