QMCPACK / QMCPACK/qmcpack

Seg fault in afqmc run

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#3,992 2 comments 0 reactions 0 assignees View on GitHub
bug
Dominant language
C++
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Description

**Describe the bug**
afqmc simulation seg faults
![origin_img_v2_731c80b5-1fbf-48f0-a493-d194d3d3019g](https://user-images.githubusercontent.com/5750240/165985723-d89b279b-6f72-4c2b-8fbc-7b8c5f74c667.jpg)

**To Reproduce**
LLVM 12.0 and QMCPACK v3.14.
1. Build the docker image from attached file.
2. Go to sample path: cd qmcpack/examples/afqmc/01-neon_atom/
3. Run afqmc,
python scf.py > scf.out
export PYTHONPATH=/utils/afqmctools:$PYTHONPATH
/utils/afqmctools/bin/pyscf_to_afqmc.py -i scf.chk -o afqmc.h5 -t 1e-5 -v
python gen_input.py
qmcpack_complex afqmc.xml

**Expected behavior**
Run without seg fault.

**System:**

**Additional context**

Contributor guide

Open the contributing guide

Assessment

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