QMCPACK / QMCPACK/qmcpack

NonLocal ECP NaN with Batched Code

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batched_bug bug
Dominant language
C++
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Description

**Describe the bug**
Doing a standard workflow for the spin density of neutral bulk aluminum (SCF > NSCF > Convert > J2 opt > J3 opt > DMC). The J2 optimization returns a higher variance/energy ratio ~0.3, but completes without issue. Upon a consecutive J3 optimization the following error results:
[optJ3.zip](https://github.com/QMCPACK/qmcpack/files/14616351/optJ3.zip)
[nexus_cpu.py.zip](https://github.com/QMCPACK/qmcpack/files/14616367/nexus_cpu.py.zip)

```shell
QMCHamiltonian::updateComponent component NonLocalECP returns NaN.
ParticleSet 'e' contains 12 particles : u(6) d(6)

u -8.264482844 -147.1029056 -19.5066447
u 33.76739009 27.75172402 118.3710551
u 1.672580761 55.78669558 37.65452937
u 39.2687636 85.68134103 20.34447848
u 42.37720707 3.460448312 -45.80725706
u -72.5109913 88.43526486 -30.84771678
d 32.46210945 -32.54069576 49.79376128
d 0.1307777896 27.86552943 82.42433044
d 30.18674145 44.99273039 11.11852865
d -49.23514243 -21.45162295 57.21033009
d -2.465547676 -12.37312728 -21.73156034
d -3.049880534 -9.460116645 90.46841502

Distance table for dissimilar particles (A-B):
source: ion0 target: e
Using structure-of-arrays (SoA) data layout
Distance computations use orthorhombic periodic cell in 3D.

Distance table for similar particles (A-A):
source/target: e
Using structure-of-arrays (SoA) data layout
Distance computations use orthorhombic periodic cell in 3D.

Unexpected exception thrown in threaded section
Fatal Error. Aborting at Unhandled Exception```

**To Reproduce**
Ran on Perlmutter with QMCPACK 3.17.9 batched code.

**Expected behavior**
The J3 optimization aborts after a few initial cycles. It should complete after a total of 9 series.

**System:**
Modules loaded:
module unload gpu/1.0
module load cpu/1.0
module load PrgEnv-gnu
module load cray-hdf5-parallel
module load cray-fftw
module unload cray-libsci
module unload darshan
module load cmake

Note: these runs are generated and submitted with Nexus.

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