Paul R. C. Kent
Paul R. C. Kent
Is the sorting consistent in full precision or does the same problem occur?
After discussing with Peter, I'll note that (1) this could potentially the root cause of the historical Ewald problems, (2) clearly a correct and deterministic algorithm is needed. Avoiding the...
Please can you assign this issue. Not sure if this is a a note to yourself or someone else.
Updated the title since we have the interim workaround.
Closed by #5215
We could look at the scalar files that are produced to see if there are wild outliers or a warmup problem. Maybe the initial guessed electron positions are poor, particularly...
Increasing the warmup from 100 steps to 5000 was not successful, e.g. ``` 3/14 Test #396: short-C4_md-ae-ground-qp-vmc-1-16-totenergy ....***Failed 0.07 sec Tests for series 0 Testing quantity: LocalEnergy reference mean value...
Using LLVM 18.1.8
Any chance for a small reproducer? Can you make an issue on the relevant repo and link it here?