Energy density t-moves related crash in DMC

[prckent]

Describe the bug Attempts to run the example in https://github.com/QMCPACK/qmcpack/pull/5214 are unsuccessful. In a pure CPU build (GCC14, real, MPI), I get a reliable SEGV after a few blocks of DMC when the energy density estimator is enabled. I could not get runs without the energy density estimator to crash, including runs with no estimators. I also tried putting many small VMC sections ahead of the DMC section, but could not get a crash in VMC, only the DMC. Crashes were obtained with 16xMPI 1 thread each, 4xMPI 4 threads each, 1x MPI 16 threads, and 1 x MPI 1 thread.

To Reproduce Modify qmcpack/nexus/examples/qmcpack/rsqmc_misc/estimators/iron_ldaU_dmc.py to run calculations by setting generate only = 0; run. This needs both QE and QMCPACK. Starting from scratch, the first crash takes O(1h). The actual DMC crash can be rigged to occurs within minutes.

I can provide just the generated inputs including jastrow & orbital files if preferred.

Unhelpful error:

nitrogen2:3382958] *** Process received signal ***
[nitrogen2:3382958] Signal: Segmentation fault (11)
[nitrogen2:3382958] Signal code: Address not mapped (1)
[nitrogen2:3382958] Failing at address: (nil)
[nitrogen2:3382958] [ 0] /lib64/libc.so.6(+0x3e730)[0x7f1c1be3e730]
[nitrogen2:3382958] [ 1] qmcpack[0x989b1f]
[nitrogen2:3382958] [ 2] qmcpack[0x87567b]
[nitrogen2:3382958] [ 3] qmcpack[0x802eab]
[nitrogen2:3382958] [ 4] qmcpack[0x6510ff]
[nitrogen2:3382958] [ 5] qmcpack[0x642637]
[nitrogen2:3382958] [ 6] qmcpack[0x63caa8]
[nitrogen2:3382958] [ 7] /home/pk7/apps/spack/opt/spack/linux-rhel9-zen3/gcc-11.5.0/gcc-14.2.0-5c6egxwthhh2tklbcegw5y7yjk2me35s/lib64/libgomp.so.1(GOMP_parallel+0x46)[0x7f1c1ef355e6]
[nitrogen2:3382958] [ 8] qmcpack[0x63e086]
[nitrogen2:3382958] [ 9] qmcpack[0x527cdb]
[nitrogen2:3382958] [10] qmcpack[0x52be66]
[nitrogen2:3382958] [11] qmcpack[0x52f920]
[nitrogen2:3382958] [12] qmcpack[0x4d8a93]
[nitrogen2:3382958] [13] /lib64/libc.so.6(+0x295d0)[0x7f1c1be295d0]
[nitrogen2:3382958] [14] /lib64/libc.so.6(__libc_start_main+0x80)[0x7f1c1be29680]
[nitrogen2:3382958] [15] qmcpack[0x51c625]

Typical output:

 branching cutoff scheme = classic
  branch cutoff, max      = 5.0000e+01 7.5000e+01
  QMC Status (BranchMode) = 0000001101
===================================================================
--- Memory usage report : DMCBatched after initialLogEvaluation ---
===================================================================
Available memory on node 0, free + buffers :   79911 MiB
Memory footprint by rank 0 on node 0       :     627 MiB
===================================================================
Completed block    1 of 5 average 2.453 secs/block after 232.7 secs
Completed block    2 of 5 average 2.428 secs/block after 235.1 secs

Expected behavior No crash

System:

nitrogen2, nightly "gcc new mpi" configuration with GCC 14.2.0, OpenMPI etc.

[prckent]

Quick follow-up: Interestingly, switching non-local moves from v3 (used in all the reported crashes) to 'no' made the crash go away. 'v0' restores the crash => there is an issue when t-moves are used with the energy density.

[prckent]

If this is not known to work in legacy and/or is not immediately needed, having the energy density work only for locality approximation could be listed as a "known limitation", i.e. the current issue is only a bug in that we claim it is supported when it does not.

@PDoakORNL @jtkrogel What do we know of the status of energy density in legacy with different locality schemes, if anything, and what is needed in the immediate future?

[PDoakORNL]

Via hand built vmc-dmc input with offload on nvidia I don't have this crash, I'm still looking at it.

[prckent]

I suggest a regular CPU build.

[PDoakORNL]

I can reproduce it with CPU build.　Looking at it in the debugger now.

[PDoakORNL]

Working on the fix now, updates to many QMCHamiltonian potentials such as LocalECPotential, CoulombPotential will be necessary.