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
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?
New feature
Does this introduce a breaking change?
No
What systems has this change been tested on?
Laptop ubuntu 22 clang 15
Checklist
Yes. This PR is up to date with current the current state of 'develop'
Yes. Code added or changed in the PR has been clang-formatted
No. This PR adds tests to cover any new code, or to catch a bug that is being fixed
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:
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