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Attempting to look at the iteration of wavefunction, I noticed .wf is overwritten every SaveEvery steps.
From #66 I assume there is a technical problem concerning the stability of MPI.
Is there any easy way to get around, e.g. outputting into different files?
The text was updated successfully, but these errors were encountered:
Hi @NnktYoshioka , the expected behavior is that the wave-function is overwritten every SaveEvery. There is not instability with MPI, the idea is that only the last wave-functions are saved during the optimization. If you need to save the wave-function at all steps, this will be particularly easy with version 2.0, to be released some time later this year. You can already try it on the branch v2.0, but that might be unstable.
Hi,
Attempting to look at the iteration of wavefunction, I noticed
.wf
is overwritten everySaveEvery
steps.From #66 I assume there is a technical problem concerning the stability of MPI.
Is there any easy way to get around, e.g. outputting into different files?
The text was updated successfully, but these errors were encountered: