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Reduced basis not found in allowed number of iterations #4975
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Some comments, background: I notice your cell is particularly "tall"
and the error is from
The algorithm being used is a bit strange and will need looking at. The failure occurs during initialization, well before any Monte Carlo. Presumably found_shorter_base is malfunctioning / is inefficient. The implementation has several numerical tolerance thresholds in it. |
This goes wrong after first use of the wavefunction. Can you please put the pwscf.pwscf.h5 in (say) the global shared on OLCF? |
@prckent Thank you Paul for following up. All the files are copied to /lustre/orion/mat151/world-shared/ksu/github_4975 in Frontier. |
Tried a GCC 13.2 CPU build on nitrogen2 (RHEL9.3) and was not able to reproduce the problem. Will try CADES directly. Possibly there is a compiler or numerical tolerance issue. Also, 138GiB wavefunction file! Edit: Also tried Ubuntu 22.04, gcc 11.4 and clang 14. |
Please send me your build script or upload here. The one for CADES is clearly well out of date and there is not a new enough cmake available system-wide to build the development version. |
Describe the bug
QMCPACK abruptly terminates 1-2 seconds after it starts producing the following error in the error stdout:
Reduced basis not found in allowed number of iterations. Check unit cell or contact a developer.
Calculations were submitted using Nexus, the xsf structure file produced by Nexus looks fine.
To Reproduce
Using QMCPACK github version: Last git commit date: Mon Apr 29 18:46:51 2024 -0400
Use the attached input files, except for the wavefunction. For the wavefunction, please let me know a suitable location to copy if you need it.
Expected behavior
QMCPACK should recognize this as a valid structure.
System:
Additional context
files.tar.gz
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