qmcpack
qmcpack copied to clipboard
Seg fault in afqmc run
Describe the bug
afqmc simulation seg faults
To Reproduce LLVM 12.0 and QMCPACK v3.14.
- Build the docker image from attached file.
- Go to sample path: cd qmcpack/examples/afqmc/01-neon_atom/
- Run afqmc, python scf.py > scf.out export PYTHONPATH=<qmcpack PATH>/utils/afqmctools:$PYTHONPATH <qmcpack PATH> /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
any update for this issue?
I got the same problem, so how to solve it?