QMCPACK / QMCPACK/qmcpack

Segmentation Fault during OPTJ12 (SOC, GPU, Batched) on Perlmutter

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batched_bug bug stale
Dominant language
C++
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Description

**The Issue**
In following the standard DMC+SOC workflow (QE SCF > QE NSCF > convertpw4qmc > J2 opt > J3 opt > DMC), the optJ12 step appears to initialize properly, producing the *s000.scalar.dat and showing a standard, nonissue error of
`QMCPACK ERROR Primitive cell ion 0 vs supercell ion 0 atomic number not matching: 0 vs 24
QMCPACK ERROR Primitive cell ion 1 vs supercell ion 2 atomic number not matching: 0 vs 52
QMCPACK ERROR Primitive cell ion 2 vs supercell ion 3 atomic number not matching: 0 vs 52`

However, it terminates early on from a segmentation fault.

[optJ12_segfault.zip](https://github.com/user-attachments/files/21185937/optJ12_segfault.zip)

**To Reproduce**
Machine: Perlmutter, GPUs
QMCPACK v4.1.9
sbatch file attached contains modules and executables

**Expected behavior**
12 optimization cycles should be completed. It stopped during the first cycle.

**System:**
monolayer CrTe2 supercell with SOC

**Additional context**
Notes: these files are generated with Nexus and submitted by hand, eshdf.h5 was not attached due to size (61 GB), The GPU executable qmcpack_complex for this build was previously tested and ran properly on an Fe atom with Perlmutter GPUs.

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