QMCPACK / qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
http://www.qmcpack.org
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Print block and warmup timings #5058

Closed prckent closed 1 week ago

prckent commented 1 week ago

Proposed changes

Improve progress monitoring by printing timings for warmup and blocks. Block timing and elapsed time given for first, last, and every ~25% progress. Max 5 timing lines printed.

Also changed output "End of a QMC block" to "End of a QMC section" for clarity.

Sample output:

658: VMC Warmup completed in 2.3138e-02 secs
658: =====================================================
658: --- Memory usage report : VMCBatched after Warmup ---
658: =====================================================
658: Available memory on node 0, free + buffers :   27749 MiB
658: Memory footprint by rank 0 on node 0       :     122 MiB
658: =====================================================
658: Completed block    1 of 100 average 0.01264 secs/block after 19.97 secs
658: Completed block   26 of 100 average 0.01644 secs/block after 20.39 secs
658: Completed block   51 of 100 average 0.01398 secs/block after 20.68 secs
658: Completed block   76 of 100 average 0.01492 secs/block after 21.1 secs
658: Completed block  100 of 100 average 0.01527 secs/block after 21.49 secs
658: ====================================================
658:   End of a VMC section
658:     QMC counter        = 5
658:     time step          = 0.5

What type(s) of changes does this code introduce?

Does this introduce a breaking change?

What systems has this change been tested on?

Laptop ubuntu 22 clang 15

Checklist

ye-luo commented 1 week ago

Test this please