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
For the reported supercell, the basis mapping was failing after 10K attempts due to numerical tolerance issues when Intel 2021.1 was used on the old CADES system . Tolerance was increased conservatively. Was unable to reproduce the problem with recent GCC, Clang etc. on other systems. Fix was verified with a generic (vs AVX512) build since I was using different nodes.
I will PR an updated build script when an updated cmake is installed by the admins.
Update the following with a yes where the items apply. If you're unsure about any of them, don't hesitate to ask. This is
simply a reminder of what we are going to look for before merging your code.
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
prckent
commented
1 month ago
Proposed changes
Closes #4975
For the reported supercell, the basis mapping was failing after 10K attempts due to numerical tolerance issues when Intel 2021.1 was used on the old CADES system . Tolerance was increased conservatively. Was unable to reproduce the problem with recent GCC, Clang etc. on other systems. Fix was verified with a generic (vs AVX512) build since I was using different nodes.
I will PR an updated build script when an updated cmake is installed by the admins.
What type(s) of changes does this code introduce?
Does this introduce a breaking change?
What systems has this change been tested on?
ORNL CADES SHPC Condo. https://docs.cades.ornl.gov/#condos/overview/
Checklist
Update the following with a yes where the items apply. If you're unsure about any of them, don't hesitate to ask. This is simply a reminder of what we are going to look for before merging your code.